metabolite_name 09_C2-0_Spleen_allogenic_42days_170427_UKy_GCH_rep1-polar-NMR_A 10_B1-0_Spleen_syngenic_7days_170427_UKy_GCH_rep1-polar-NMR_A 15_C1-20_Spleen_allogenic_7days_170427_UKy_GCH_rep3-polar-NMR_A 08_C1-2_Spleen_allogenic_42days_170427_UKy_GCH_rep2-polar-NMR_A 03_A2_Spleen_naive_0days_170427_UKy_GCH_rep3-polar-NMR_A 05_B1_Spleen_syngenic_42days_170427_UKy_GCH_rep2-polar-NMR_A 11_B1-1_Spleen_syngenic_7days_170427_UKy_GCH_rep2-polar-NMR_A 02_A1_Spleen_naive_0days_170427_UKy_GCH_rep2-polar-NMR_A 07_C1-1_Spleen_allogenic_42days_170427_UKy_GCH_rep1-polar-NMR_A 06_B2_Spleen_syngenic_42days_170427_UKy_GCH_rep3-polar-NMR_A 14_C1-2_Spleen_allogenic_7days_170427_UKy_GCH_rep2-polar-NMR_A 04_B0_Spleen_syngenic_42days_170427_UKy_GCH_rep1-polar-NMR_A 12_B1-2_Spleen_syngenic_7days_170427_UKy_GCH_rep3-polar-NMR_A 13_C1-1_Spleen_allogenic_7days_170427_UKy_GCH_rep1-polar-NMR_A 01_A0_Spleen_naive_0days_170427_UKy_GCH_rep1-polar-NMR_A AXP-1'_1 43.30035980919269 264.811117523062 305.4856252594037 8.31266 96.26265016228704 74.63821187891017 133.8061470592733 86.48388328026059 74.42772318053561 190.1369416442861 264.242151302088 116.1807173752516 137.4699322807987 160.6103762743887 45.79342025797174 AXP-2_1 3.289557 44.38993554781844 116.9778719133281 0.733214 2.946249 12.06420723217096 28.19169551365748 3.324198 10.93422 30.55557245730884 92.19674174295989 11.597999 24.31315459159563 59.64832783371462 2.849423 AXP-8_1 0.290052 0.355764 53.30121168918659 1.335498 0.378145 0.850915 0.336977 0.347251 0.397714 0.358567 25.306891 0.338414 0.320839 0.360402 0.320377 Ace-2_1 27.24307038080028 41.65328974948655 9.442118288272832 15.14233337605246 21.03330568574635 29.41778457704474 11.38025940049467 16.22671737181707 22.84950121981898 Ala-3_1 9.238230333333332 73.09062191528871 187.044259615741 2.744969666666667 36.44873645568463 23.5838137551188 38.52205104619467 33.75409439264273 28.84825637216088 76.62790119322428 170.2277000998608 42.83834702482497 70.32161267882837 77.93359676916195 25.51520322913744 Ala-3_2 11.10174266666667 55.31642291575017 152.2975463825626 2.523432333333333 23.42288277982652 21.33052056476641 34.18130375838182 29.78201835758398 47.35819895812147 123.8600706601058 129.4444116505554 27.55543353176106 46.95079977272129 76.88914728296824 Asp-3a_1 5.332393 41.61730493936282 125.2065661396575 45.07134674846114 11.107255 32.22864489958108 18.513172 10.7108 68.30912757948848 120.8396158652815 53.30524466350515 28.314254 67.32388772037778 24.955227 Asp-3a_2 6.663481 28.1326228502759 79.53441538042571 29.63004059039303 11.377641 23.01169043312481 20.359497 18.524597 61.77834874310633 77.87106336408561 30.46126543170628 33.457427 54.15599708212521 7.197733 Asp-3a_3 5.946258 42.78112025455265 147.0514892670363 43.06519544452912 21.872259 36.15704678768813 18.128164 13.366912 85.22983213891023 139.6454301730982 47.03232969985041 9.848855 65.83164075523003 13.925015 Asp-3a_4 10.605069 36.3090803905299 92.0746339267511 29.97398375571726 16.911309 28.79826246944847 31.084707 29.680792 73.69181671972434 99.18013454461682 48.49762991098264 25.563529 60.64729641911666 6.464008 Asp-3b_1 17.55324978876997 81.29294451880371 240.0104262049578 87.76748553407337 39.37753514729673 56.03749284125491 52.2806522308469 44.43327238916301 130.5514679648061 235.9937135061004 97.75237077040738 59.08274151018466 128.5911637578879 27.02938013837685 Asp-3b_2 19.87838145428877 50.87403082599418 172.1017903220361 52.08116555484613 34.91850861464518 48.63536337891019 44.48533519180938 40.41815656300137 120.0158069919051 160.8984130746558 69.0159156014233 42.57838290912783 93.74437082969969 25.31503459370405 DSS_1 4.048137691079045 3.146288275471876 4.239427608301581 3.41621659056967 4.651543791369178 3.404140698716514 3.620065711222273 4.072582444349746 3.4963823266406 3.699240993098655 4.094154664460683 3.670908366190657 3.629973043633947 4.262150585355587 2.71213135925789 GSH+GSSG-3_1 56.66819185433668 117.1190313771457 21.62992 100.8120655 73.942589 78.3365611218772 147.7361566698154 44.77072530919591 206.0654894990105 GSH+GSSG-3_2 60.5644425721975 GSH+GSSG-4_1 3.11645725 60.12430937631013 34.64272965851455 19.62724609240739 37.90344578293513 8.1969845 14.831192 49.12039153313106 90.11962164703303 27.7858264522673 21.68546394378807 47.64134752622166 7.73667675 GSH+GSSG-4_2 45.60714926161712 GSH-8_1 47.07889907488477 GSSG-12_1 76.18933488872689 100.5809127601863 57.85752297168496 103.640663365579 68.37986767895143 Gln+Glu-2_1 50.13801900000001 370.53678 18.440166 124.307512 74.42312 138.0283486666667 92.589111 125.1385913333333 227.2824066666667 42.07182066666667 138.5224016666667 86.98536933333332 287.2453083333333 46.49874 Gln+Glu-2_2 7.517161333333333 277.9125426666666 25.301037 206.8848333333333 Gln+Glu-2_3 111.4131936666667 104.7054533333333 Gln+Glu-2_4 54.50101733333333 Gln-4_1 30.00295826107572 18.14561688854901 Gln-4_2 11.95123126277259 Glu-3-a_1 82.99772006757767 445.7499920078165 93.87123748809799 253.7333182117619 180.1358468690186 492.4447391053826 213.6787507122189 144.2910156572232 80.10741877730503 90.03983588688193 174.1797745150545 286.3539245746412 74.98721013302638 108.8569089646088 Glu-3-a_2 196.9672473253042 92.54678846160246 175.5900679756735 61.4996849924618 116.5910138259492 Glu-3-a_3 184.9779886964542 133.4387257318932 190.1537140576888 31.42542184764878 113.3289942926478 Glu-3-a_4 146.5574700169495 76.6247547376434 144.1320745576087 174.2688737020634 Glu-3-a_5 1352.610908300014 200.3859002685867 1483.232171221974 Glu-3-b_1 127.781755681675 213.1745801658234 358.4064815361867 341.9097400234457 212.39343 363.700129 181.585732 365.2109523998902 278.2126021789539 362.8913083149645 454.5589993006345 367.6166077584306 385.0643029848577 133.0858748886714 Glu-3-b_2 342.7124094689245 322.3951074092382 338.9440991631351 366.7252892397043 68.74331899397804 Glu-4_1 44.60584576981277 116.1170110294308 722.816066631982 151.6620465895114 65.00278831013229 94.42199098685683 115.2090736101344 70.75446739329251 398.8362283288064 620.4078438509478 153.9636742807743 135.2171467748926 318.3624893004074 50.42246509686699 Gly_1 11.07972955451874 70.3756799651446 82.7648211928736 28.01646390822803 15.03578778342307 39.7101196894579 25.44473313517074 22.29039459391184 55.0866418578272 73.9937533733579 28.31154127754727 28.36262069084885 55.05543884029475 13.03221235953754 Glycogen_1 8.326369 93.09087052040788 35.731561 5.85948 0.417041 0.295709 0.922573 11.704233 6.850636 37.239229 Lac-2_1 38.605716 115.238623 150.961061 80.519925 3.844191 49.132178 58.650942 43.033189 79.316656 183.440995 36.186305 63.051765 83.276079 29.195453 Lac-2_2 35.335832 133.875096 199.516186 144.621688 74.210276 65.546979 82.176026 128.082679 184.188252 41.536367 72.86464 118.457125 30.613261 Lac-3_1 46.48641620432544 338.8350435178018 660.7085617515979 16.55977233333333 155.1115663835291 98.70687014320332 172.5535169721271 116.8382803450431 132.3306254716161 286.8080881037279 495.834217591435 154.5240487767464 247.6452862255387 349.665596542691 85.18377828953957 Lac-3_2 46.84359456664414 266.1565208310965 435.457668601025 19.29803266666667 84.56818458226284 94.84860699449264 131.6786328862596 102.4829368085483 245.0885774557095 286.7220460928339 372.6342912078994 76.03103756183593 141.197480155217 258.2106810020677 33.81293741126469 NAD+-A1'_1 3.384189 3.288207 1.916462 1.601879 3.719692 11.610896 14.717706 3.304297 NAD+-N1'_1 3.957233 74.00636146435203 95.10363296157286 0.768036 42.60580990616699 10.214372 26.1484564484964 18.561374 16.768076 75.69225080559839 88.04073382589753 42.37962050843062 19.445759 68.03664952777724 3.580427 Succinate-2,3_1 3.20290325 10.36743806476383 21.50581047814261 6.25549263891505 3.561910264246425 4.694904887035067 6.115780550491689 5.16501325342293 20.04321804205665 18.93846192958107 7.716105128351188 6.392043813576626 13.0816114259595 4.79665575 UXP-1'_1 10.156729 75.27095676947697 150.63960484512 3.86502 12.716928 19.935377 27.338505 18.637995 43.715315 87.04239590843692 131.3683169582341 37.57629676411187 41.08240610001231 76.45280457706527 5.854171 aGlc_1 3.713094285714286 193.9547164963685 61.75496571428572 9.309988571428573 67.64782857142858 10.70168285714286 72.67973142857144 62.67406285714286 68.9869742857143 148.9307657142857 76.99847714285714 50.9076 32.75374571428571 0.27206 aGlc_2 4.027025714285714 5.098737142857144 bGlc_1 17.27638307692308 145.7098923076923 249.4317507692308 53.33707076923077 72.28307538461537 130.7133630769231 63.4487323076923 45.45720307692307 179.6965476923077 101.73198 79.12420923076924 66.82378307692308 101.73198 18.22338461538461 bGlc_2 12.41298307692308 80.31500307692308 5.419572307692308 2.110607692307692 36.14831692307692 56.57687076923077 76.93075692307693 4.426146153846154 metabolite_name base_inchi isotopic_inchi peak_description peak_pattern proton_count representative_inchi transient_peak transient_peak%type AXP-1'_1 ['InChI=1S/C10H14N5O7P/c11-8-5-9(13-2-12-8)15(3-14-5)10-7(17)6(16)4(22-10)1-21-23(18,19)20/h2-4,6-7,10,16-17H,1H2,(H2,11,12,13)(H2,18,19,20)/p-2/t4-,6-,7-,10-/m1/s1', ' InChI=1S/C10H15N5O10P2/c11-8-5-9(13-2-12-8)15(3-14-5)10-7(17)6(16)4(24-10)1-23-27(21,22)25-26(18,19)20/h2-4,6-7,10,16-17H,1H2,(H,21,22)(H2,11,12,13)(H2,18,19,20)/p-3/t4-,6-,7-,10-/m1/s1', ' InChI=1S/C10H16N5O13P3/c11-8-5-9(13-2-12-8)15(3-14-5)10-7(17)6(16)4(26-10)1-25-30(21,22)28-31(23,24)27-29(18,19)20/h2-4,6-7,10,16-17H,1H2,(H,21,22)(H,23,24)(H2,11,12,13)(H2,18,19,20)/p-4/t4-,6-,7-,10-/m1/s1'] ['InChI=1/C10H14N5O7P/c11-8-5-9(13-2-12-8)15(3-14-5)10-7(17)6(16)4(22-10)1-21-23(18,19)20/h2-4,6-7,10,16-17H,1H2,(H2,11,12,13)(H2,18,19,20)/p-2/t4-,6-,7-,10-/m1/s1/i7H,10+1H/fC10H12N5O7P/h11H2/q-2', ' InChI=1/C10H15N5O10P2/c11-8-5-9(13-2-12-8)15(3-14-5)10-7(17)6(16)4(24-10)1-23-27(21,22)25-26(18,19)20/h2-4,6-7,10,16-17H,1H2,(H,21,22)(H2,11,12,13)(H2,18,19,20)/p-3/t4-,6-,7-,10-/m1/s1/i7H,10+1H/fC10H12N5O10P2/h11H2/q-3', ' InChI=1/C10H16N5O13P3/c11-8-5-9(13-2-12-8)15(3-14-5)10-7(17)6(16)4(26-10)1-25-30(21,22)28-31(23,24)27-29(18,19)20/h2-4,6-7,10,16-17H,1H2,(H,21,22)(H,23,24)(H2,11,12,13)(H2,18,19,20)/p-4/t4-,6-,7-,10-/m1/s1/i7H,10+1H/fC10H12N5O13P3/h11H2/q-4'] ['[1H31:13C10]HResonance + [1H31:1H30]J3HH', ' [1H35:13C10]HResonance + [1H35:1H34]J3HH', ' [1H39:13C10]HResonance + [1H39:1H38]J3HH'] 1 ['InChI=1S/C10H14N5O7P/c11-8-5-9(13-2-12-8)15(3-14-5)10-7(17)6(16)4(22-10)1-21-23(18,19)20/h2-4,6-7,10,16-17H,1H2,(H2,11,12,13)(H2,18,19,20)/p-2/t4-,6-,7-,10-/m1/s1', ' InChI=1/C10H15N5O10P2/c11-8-5-9(13-2-12-8)15(3-14-5)10-7(17)6(16)4(24-10)1-23-27(21,22)25-26(18,19)20/h2-4,6-7,10,16-17H,1H2,(H,21,22)(H2,11,12,13)(H2,18,19,20)/p-3/t4-,6-,7-,10-/m1/s1/fC10H12N5O10P2/h11H2/q-3', ' InChI=1S/C10H16N5O13P3/c11-8-5-9(13-2-12-8)15(3-14-5)10-7(17)6(16)4(26-10)1-25-30(21,22)28-31(23,24)27-29(18,19)20/h2-4,6-7,10,16-17H,1H2,(H,21,22)(H,23,24)(H2,11,12,13)(H2,18,19,20)/p-4/t4-,6-,7-,10-/m1/s1'] 1 integer AXP-2_1 ['InChI=1S/C10H14N5O7P/c11-8-5-9(13-2-12-8)15(3-14-5)10-7(17)6(16)4(22-10)1-21-23(18,19)20/h2-4,6-7,10,16-17H,1H2,(H2,11,12,13)(H2,18,19,20)/p-2/t4-,6-,7-,10-/m1/s1', ' InChI=1S/C10H15N5O10P2/c11-8-5-9(13-2-12-8)15(3-14-5)10-7(17)6(16)4(24-10)1-23-27(21,22)25-26(18,19)20/h2-4,6-7,10,16-17H,1H2,(H,21,22)(H2,11,12,13)(H2,18,19,20)/p-3/t4-,6-,7-,10-/m1/s1', ' InChI=1S/C10H16N5O13P3/c11-8-5-9(13-2-12-8)15(3-14-5)10-7(17)6(16)4(26-10)1-25-30(21,22)28-31(23,24)27-29(18,19)20/h2-4,6-7,10,16-17H,1H2,(H,21,22)(H,23,24)(H2,11,12,13)(H2,18,19,20)/p-4/t4-,6-,7-,10-/m1/s1'] ['InChI=1/C10H14N5O7P/c11-8-5-9(13-2-12-8)15(3-14-5)10-7(17)6(16)4(22-10)1-21-23(18,19)20/h2-4,6-7,10,16-17H,1H2,(H2,11,12,13)(H2,18,19,20)/p-2/t4-,6-,7-,10-/m1/s1/i2+1H/fC10H12N5O7P/h11H2/q-2', ' InChI=1/C10H15N5O10P2/c11-8-5-9(13-2-12-8)15(3-14-5)10-7(17)6(16)4(24-10)1-23-27(21,22)25-26(18,19)20/h2-4,6-7,10,16-17H,1H2,(H,21,22)(H2,11,12,13)(H2,18,19,20)/p-3/t4-,6-,7-,10-/m1/s1/i2+1H/fC10H12N5O10P2/h11H2/q-3', ' InChI=1/C10H16N5O13P3/c11-8-5-9(13-2-12-8)15(3-14-5)10-7(17)6(16)4(26-10)1-25-30(21,22)28-31(23,24)27-29(18,19)20/h2-4,6-7,10,16-17H,1H2,(H,21,22)(H,23,24)(H2,11,12,13)(H2,18,19,20)/p-4/t4-,6-,7-,10-/m1/s1/i2+1H/fC10H12N5O13P3/h11H2/q-4'] ['[1H26:13C2]Hresonance', ' [1H30:13C2]Hresonance', ' [1H34:13C2]Hresonance'] 1 ['InChI=1S/C10H14N5O7P/c11-8-5-9(13-2-12-8)15(3-14-5)10-7(17)6(16)4(22-10)1-21-23(18,19)20/h2-4,6-7,10,16-17H,1H2,(H2,11,12,13)(H2,18,19,20)/p-2/t4-,6-,7-,10-/m1/s1', ' InChI=1/C10H15N5O10P2/c11-8-5-9(13-2-12-8)15(3-14-5)10-7(17)6(16)4(24-10)1-23-27(21,22)25-26(18,19)20/h2-4,6-7,10,16-17H,1H2,(H,21,22)(H2,11,12,13)(H2,18,19,20)/p-3/t4-,6-,7-,10-/m1/s1/fC10H12N5O10P2/h11H2/q-3', ' InChI=1S/C10H16N5O13P3/c11-8-5-9(13-2-12-8)15(3-14-5)10-7(17)6(16)4(26-10)1-25-30(21,22)28-31(23,24)27-29(18,19)20/h2-4,6-7,10,16-17H,1H2,(H,21,22)(H,23,24)(H2,11,12,13)(H2,18,19,20)/p-4/t4-,6-,7-,10-/m1/s1'] 1 integer AXP-8_1 ['InChI=1S/C10H14N5O7P/c11-8-5-9(13-2-12-8)15(3-14-5)10-7(17)6(16)4(22-10)1-21-23(18,19)20/h2-4,6-7,10,16-17H,1H2,(H2,11,12,13)(H2,18,19,20)/p-2/t4-,6-,7-,10-/m1/s1', ' InChI=1S/C10H15N5O10P2/c11-8-5-9(13-2-12-8)15(3-14-5)10-7(17)6(16)4(24-10)1-23-27(21,22)25-26(18,19)20/h2-4,6-7,10,16-17H,1H2,(H,21,22)(H2,11,12,13)(H2,18,19,20)/p-3/t4-,6-,7-,10-/m1/s1', ' InChI=1S/C10H16N5O13P3/c11-8-5-9(13-2-12-8)15(3-14-5)10-7(17)6(16)4(26-10)1-25-30(21,22)28-31(23,24)27-29(18,19)20/h2-4,6-7,10,16-17H,1H2,(H,21,22)(H,23,24)(H2,11,12,13)(H2,18,19,20)/p-4/t4-,6-,7-,10-/m1/s1'] ['InChI=1/C10H14N5O7P/c11-8-5-9(13-2-12-8)15(3-14-5)10-7(17)6(16)4(22-10)1-21-23(18,19)20/h2-4,6-7,10,16-17H,1H2,(H2,11,12,13)(H2,18,19,20)/p-2/t4-,6-,7-,10-/m1/s1/i3+1H/fC10H12N5O7P/h11H2/q-2', ' InChI=1/C10H15N5O10P2/c11-8-5-9(13-2-12-8)15(3-14-5)10-7(17)6(16)4(24-10)1-23-27(21,22)25-26(18,19)20/h2-4,6-7,10,16-17H,1H2,(H,21,22)(H2,11,12,13)(H2,18,19,20)/p-3/t4-,6-,7-,10-/m1/s1/i3+1H/fC10H12N5O10P2/h11H2/q-3', ' InChI=1/C10H16N5O13P3/c11-8-5-9(13-2-12-8)15(3-14-5)10-7(17)6(16)4(26-10)1-25-30(21,22)28-31(23,24)27-29(18,19)20/h2-4,6-7,10,16-17H,1H2,(H,21,22)(H,23,24)(H2,11,12,13)(H2,18,19,20)/p-4/t4-,6-,7-,10-/m1/s1/i3+1H/fC10H12N5O13P3/h11H2/q-4'] ['[1H27:13C3]Hresonance', ' [1H31:13C3]Hresonance', ' [1H35:13C3]Hresonance'] 1 ['InChI=1S/C10H14N5O7P/c11-8-5-9(13-2-12-8)15(3-14-5)10-7(17)6(16)4(22-10)1-21-23(18,19)20/h2-4,6-7,10,16-17H,1H2,(H2,11,12,13)(H2,18,19,20)/p-2/t4-,6-,7-,10-/m1/s1', ' InChI=1/C10H15N5O10P2/c11-8-5-9(13-2-12-8)15(3-14-5)10-7(17)6(16)4(24-10)1-23-27(21,22)25-26(18,19)20/h2-4,6-7,10,16-17H,1H2,(H,21,22)(H2,11,12,13)(H2,18,19,20)/p-3/t4-,6-,7-,10-/m1/s1/fC10H12N5O10P2/h11H2/q-3', ' InChI=1S/C10H16N5O13P3/c11-8-5-9(13-2-12-8)15(3-14-5)10-7(17)6(16)4(26-10)1-25-30(21,22)28-31(23,24)27-29(18,19)20/h2-4,6-7,10,16-17H,1H2,(H,21,22)(H,23,24)(H2,11,12,13)(H2,18,19,20)/p-4/t4-,6-,7-,10-/m1/s1'] 1 integer Ace-2_1 InChI=1S/C2H4O2/c1-2(3)4/h1H3,(H,3,4)/p-1 InChI=1/C2H4O2/c1-2(3)4/h1H3,(H,3,4)/p-1/i1+1H3/fC2H3O2/q-1 ['[1H5', '1H6', '1H7:13C1]HResonance'] 3 InChI=1S/C2H4O2/c1-2(3)4/h1H3,(H,3,4)/p-1 1 integer Ala-3_1 InChI=1S/C3H7NO2/c1-2(4)3(5)6/h2H,4H2,1H3,(H,5,6)/t2-/m0/s1 InChI=1/C3H7NO2/c1-2(4)3(5)6/h2H,4H2,1H3,(H,5,6)/t2-/m0/s1/i1+1H3,2H/f/h4H ['[1H7', '1H8', '1H9:13C1]HResonance + [1H7', '1H8', '1H9:1H10]J3HH'] 3 InChI=1/C3H7NO2/c1-2(4)3(5)6/h2H,4H2,1H3,(H,5,6)/t2-/m0/s1/f/h4H 1 integer Ala-3_2 InChI=1S/C3H7NO2/c1-2(4)3(5)6/h2H,4H2,1H3,(H,5,6)/t2-/m0/s1 InChI=1/C3H7NO2/c1-2(4)3(5)6/h2H,4H2,1H3,(H,5,6)/t2-/m0/s1/i1+1H3,2H/f/h4H ['[1H7', '1H8', '1H9:13C1]HResonance + [1H7', '1H8', '1H9:1H10]J3HH'] 3 InChI=1/C3H7NO2/c1-2(4)3(5)6/h2H,4H2,1H3,(H,5,6)/t2-/m0/s1/f/h4H 2 integer Asp-3a_1 InChI=1S/C4H7NO4/c5-2(4(8)9)1-3(6)7/h2H,1,5H2,(H,6,7)(H,8,9)/p-1/t2-/m0/s1 InChI=1/C4H7NO4/c5-2(4(8)9)1-3(6)7/h2H,1,5H2,(H,6,7)(H,8,9)/p-1/t2-/m0/s1/i1+1H2,2H/fC4H6NO4/h5H/q-1 ['[1H10', '1H11:13C1]HResonance + [1H10:1H11]J2HH + [1H10', '1H11:1H12]J3HH'] 1 InChI=1/C4H7NO4/c5-2(4(8)9)1-3(6)7/h2H,1,5H2,(H,6,7)(H,8,9)/p-1/t2-/m0/s1/fC4H6NO4/h5H/q-1 1 integer Asp-3a_2 InChI=1S/C4H7NO4/c5-2(4(8)9)1-3(6)7/h2H,1,5H2,(H,6,7)(H,8,9)/p-1/t2-/m0/s1 InChI=1/C4H7NO4/c5-2(4(8)9)1-3(6)7/h2H,1,5H2,(H,6,7)(H,8,9)/p-1/t2-/m0/s1/i1+1H2,2H/fC4H6NO4/h5H/q-1 ['[1H10', '1H11:13C1]HResonance + [1H10:1H11]J2HH + [1H10', '1H11:1H12]J3HH'] 1 InChI=1/C4H7NO4/c5-2(4(8)9)1-3(6)7/h2H,1,5H2,(H,6,7)(H,8,9)/p-1/t2-/m0/s1/fC4H6NO4/h5H/q-1 2 integer Asp-3a_3 InChI=1S/C4H7NO4/c5-2(4(8)9)1-3(6)7/h2H,1,5H2,(H,6,7)(H,8,9)/p-1/t2-/m0/s1 InChI=1/C4H7NO4/c5-2(4(8)9)1-3(6)7/h2H,1,5H2,(H,6,7)(H,8,9)/p-1/t2-/m0/s1/i1+1H2,2H/fC4H6NO4/h5H/q-1 ['[1H10', '1H11:13C1]HResonance + [1H10:1H11]J2HH + [1H10', '1H11:1H12]J3HH'] 1 InChI=1/C4H7NO4/c5-2(4(8)9)1-3(6)7/h2H,1,5H2,(H,6,7)(H,8,9)/p-1/t2-/m0/s1/fC4H6NO4/h5H/q-1 3 integer Asp-3a_4 InChI=1S/C4H7NO4/c5-2(4(8)9)1-3(6)7/h2H,1,5H2,(H,6,7)(H,8,9)/p-1/t2-/m0/s1 InChI=1/C4H7NO4/c5-2(4(8)9)1-3(6)7/h2H,1,5H2,(H,6,7)(H,8,9)/p-1/t2-/m0/s1/i1+1H2,2H/fC4H6NO4/h5H/q-1 ['[1H10', '1H11:13C1]HResonance + [1H10:1H11]J2HH + [1H10', '1H11:1H12]J3HH'] 1 InChI=1/C4H7NO4/c5-2(4(8)9)1-3(6)7/h2H,1,5H2,(H,6,7)(H,8,9)/p-1/t2-/m0/s1/fC4H6NO4/h5H/q-1 4 integer Asp-3b_1 InChI=1S/C4H7NO4/c5-2(4(8)9)1-3(6)7/h2H,1,5H2,(H,6,7)(H,8,9)/p-1/t2-/m0/s1 InChI=1/C4H7NO4/c5-2(4(8)9)1-3(6)7/h2H,1,5H2,(H,6,7)(H,8,9)/p-1/t2-/m0/s1/i1+1H2,2H/fC4H6NO4/h5H/q-1 ['[1H10', '1H11:13C1]HResonance + [1H10:1H11]J2HH + [1H10', '1H11:1H12]J3HH'] 1 InChI=1/C4H7NO4/c5-2(4(8)9)1-3(6)7/h2H,1,5H2,(H,6,7)(H,8,9)/p-1/t2-/m0/s1/fC4H6NO4/h5H/q-1 1 integer Asp-3b_2 InChI=1S/C4H7NO4/c5-2(4(8)9)1-3(6)7/h2H,1,5H2,(H,6,7)(H,8,9)/p-1/t2-/m0/s1 InChI=1/C4H7NO4/c5-2(4(8)9)1-3(6)7/h2H,1,5H2,(H,6,7)(H,8,9)/p-1/t2-/m0/s1/i1+1H2,2H/fC4H6NO4/h5H/q-1 ['[1H10', '1H11:13C1]HResonance + [1H10:1H11]J2HH + [1H10', '1H11:1H12]J3HH'] 1 InChI=1/C4H7NO4/c5-2(4(8)9)1-3(6)7/h2H,1,5H2,(H,6,7)(H,8,9)/p-1/t2-/m0/s1/fC4H6NO4/h5H/q-1 2 integer DSS_1 InChI=1S/C6H16O3SSi/c1-11(2,3)6-4-5-10(7,8)9/h4-6H2,1-3H3,(H,7,8,9)/i4D2,5D2,6D2 InChI=1/C6H16O3SSi/c1-11(2,3)6-4-5-10(7,8)9/h4-6H2,1-3H3,(H,7,8,9)/p-1/i1+1H3,2+1H3,3+1H3,4D2,5D2,6D2/fC6H15O3SSi/q-1 ['[1H12', '1H13', '1H14:13C1+1H15', '1H16', '1H17:13C2+1H18', '1H19', '1H20:13C3]Hresonance'] 9 InChI=1/C6H16O3SSi/c1-11(2,3)6-4-5-10(7,8)9/h4-6H2,1-3H3,(H,7,8,9)/p-1/i4D2,5D2,6D2/fC6H15O3SSi/q-1 1 integer GSH+GSSG-3_1 ['InChI=1S/C10H17N3O6S/c11-5(10(18)19)1-2-7(14)13-6(4-20)9(17)12-3-8(15)16/h5-6,20H,1-4,11H2,(H,12,17)(H,13,14)(H,15,16)(H,18,19)/p-1/t5-,6-/m0/s1', ' InChI=1S/C20H32N6O12S2/c21-9(19(35)36)1-3-13(27)25-11(17(33)23-5-15(29)30)7-39-40-8-12(18(34)24-6-16(31)32)26-14(28)4-2-10(22)20(37)38/h9-12H,1-8,21-22H2,(H,23,33)(H,24,34)(H,25,27)(H,26,28)(H,29,30)(H,31,32)(H,35,36)(H,37,38)/p-2'] ['InChI=1/C10H17N3O6S/c11-5(10(18)19)1-2-7(14)13-6(4-20)9(17)12-3-8(15)16/h5-6,20H,1-4,11H2,(H,12,17)(H,13,14)(H,15,16)(H,18,19)/p-1/t5-,6-/m0/s1/i1+1H2,2H2,5H/fC10H16N3O6S/h11-13H/q-1', ' InChI=1/C20H32N6O12S2/c21-9(19(35)36)1-3-13(27)25-11(17(33)23-5-15(29)30)7-39-40-8-12(18(34)24-6-16(31)32)26-14(28)4-2-10(22)20(37)38/h9-12H,1-8,21-22H2,(H,23,33)(H,24,34)(H,25,27)(H,26,28)(H,29,30)(H,31,32)(H,35,36)(H,37,38)/p-2/t9-,10-,11-,12-/m0/s1/i1+1H2,2+1H2,3H2,4H2,9H,10H/fC20H30N6O12S2/h21-22,27-28,33-34H/q-2'] ['[1H21,1H22:13C1]HResonance + [1H21,1H22:1H23,1H24]J3HH + [1H21,1H22:1H29]J3HH', ' [1H41,1H42:13C1+1H43,1H44:13C2]HResonance + [1H41,1H42:1H45,1H46]J3HH + [1H41,1H42:1H57]J3HH + [1H43,1H44:1H47,1H48]J3HH + [1H43,1H44:1H58]J3HH'] 2 ['InChI=1/C10H17N3O6S/c11-5(10(18)19)1-2-7(14)13-6(4-20)9(17)12-3-8(15)16/h5-6,20H,1-4,11H2,(H,12,17)(H,13,14)(H,15,16)(H,18,19)/p-1/t5-,6-/m0/s1/fC10H16N3O6S/h11-13H/q-1', ' InChI=1/C20H32N6O12S2/c21-9(19(35)36)1-3-13(27)25-11(17(33)23-5-15(29)30)7-39-40-8-12(18(34)24-6-16(31)32)26-14(28)4-2-10(22)20(37)38/h9-12H,1-8,21-22H2,(H,23,33)(H,24,34)(H,25,27)(H,26,28)(H,29,30)(H,31,32)(H,35,36)(H,37,38)/p-2/t9-,10-,11-,12-/m0/s1/fC20H30N6O12S2/h21-22,27-28,33-34H/q-2'] 1 integer GSH+GSSG-3_2 ['InChI=1S/C10H17N3O6S/c11-5(10(18)19)1-2-7(14)13-6(4-20)9(17)12-3-8(15)16/h5-6,20H,1-4,11H2,(H,12,17)(H,13,14)(H,15,16)(H,18,19)/p-1/t5-,6-/m0/s1', ' InChI=1S/C20H32N6O12S2/c21-9(19(35)36)1-3-13(27)25-11(17(33)23-5-15(29)30)7-39-40-8-12(18(34)24-6-16(31)32)26-14(28)4-2-10(22)20(37)38/h9-12H,1-8,21-22H2,(H,23,33)(H,24,34)(H,25,27)(H,26,28)(H,29,30)(H,31,32)(H,35,36)(H,37,38)/p-2'] ['InChI=1/C10H17N3O6S/c11-5(10(18)19)1-2-7(14)13-6(4-20)9(17)12-3-8(15)16/h5-6,20H,1-4,11H2,(H,12,17)(H,13,14)(H,15,16)(H,18,19)/p-1/t5-,6-/m0/s1/i1+1H2,2H2,5H/fC10H16N3O6S/h11-13H/q-1', ' InChI=1/C20H32N6O12S2/c21-9(19(35)36)1-3-13(27)25-11(17(33)23-5-15(29)30)7-39-40-8-12(18(34)24-6-16(31)32)26-14(28)4-2-10(22)20(37)38/h9-12H,1-8,21-22H2,(H,23,33)(H,24,34)(H,25,27)(H,26,28)(H,29,30)(H,31,32)(H,35,36)(H,37,38)/p-2/t9-,10-,11-,12-/m0/s1/i1+1H2,2+1H2,3H2,4H2,9H,10H/fC20H30N6O12S2/h21-22,27-28,33-34H/q-2'] ['[1H21,1H22:13C1]HResonance + [1H21,1H22:1H23,1H24]J3HH + [1H21,1H22:1H29]J3HH', ' [1H41,1H42:13C1+1H43,1H44:13C2]HResonance + [1H41,1H42:1H45,1H46]J3HH + [1H41,1H42:1H57]J3HH + [1H43,1H44:1H47,1H48]J3HH + [1H43,1H44:1H58]J3HH'] 2 ['InChI=1/C10H17N3O6S/c11-5(10(18)19)1-2-7(14)13-6(4-20)9(17)12-3-8(15)16/h5-6,20H,1-4,11H2,(H,12,17)(H,13,14)(H,15,16)(H,18,19)/p-1/t5-,6-/m0/s1/fC10H16N3O6S/h11-13H/q-1', ' InChI=1/C20H32N6O12S2/c21-9(19(35)36)1-3-13(27)25-11(17(33)23-5-15(29)30)7-39-40-8-12(18(34)24-6-16(31)32)26-14(28)4-2-10(22)20(37)38/h9-12H,1-8,21-22H2,(H,23,33)(H,24,34)(H,25,27)(H,26,28)(H,29,30)(H,31,32)(H,35,36)(H,37,38)/p-2/t9-,10-,11-,12-/m0/s1/fC20H30N6O12S2/h21-22,27-28,33-34H/q-2'] 2 integer GSH+GSSG-4_1 ['InChI=1S/C10H17N3O6S/c11-5(10(18)19)1-2-7(14)13-6(4-20)9(17)12-3-8(15)16/h5-6,20H,1-4,11H2,(H,12,17)(H,13,14)(H,15,16)(H,18,19)/p-1/t5-,6-/m0/s1', ' InChI=1S/C20H32N6O12S2/c21-9(19(35)36)1-3-13(27)25-11(17(33)23-5-15(29)30)7-39-40-8-12(18(34)24-6-16(31)32)26-14(28)4-2-10(22)20(37)38/h9-12H,1-8,21-22H2,(H,23,33)(H,24,34)(H,25,27)(H,26,28)(H,29,30)(H,31,32)(H,35,36)(H,37,38)/p-2'] ['InChI=1/C10H17N3O6S/c11-5(10(18)19)1-2-7(14)13-6(4-20)9(17)12-3-8(15)16/h5-6,20H,1-4,11H2,(H,12,17)(H,13,14)(H,15,16)(H,18,19)/p-1/t5-,6-/m0/s1/i1H2,2+1H2/fC10H16N3O6S/h11-13H/q-1', ' InChI=1/C20H32N6O12S2/c21-9(19(35)36)1-3-13(27)25-11(17(33)23-5-15(29)30)7-39-40-8-12(18(34)24-6-16(31)32)26-14(28)4-2-10(22)20(37)38/h9-12H,1-8,21-22H2,(H,23,33)(H,24,34)(H,25,27)(H,26,28)(H,29,30)(H,31,32)(H,35,36)(H,37,38)/p-2/t9-,10-,11-,12-/m0/s1/i1H2,2H2,3+1H2,4+1H2/fC20H30N6O12S2/h21-22,27-28,33-34H/q-2'] ['[1H23,1H24:13C2]HResonance + [1H23:1H24]J2HH + [1H23,1H24:1H21,1H22]J3HH', ' [1H45,1H46:13C3+1H47,1H48:13C4]HResonance + [1H45:1H46]J2HH + [1H45,1H46:1H41,1H42]J3HH + [1H47:1H48]J2HH + [1H47,1H48:1H43,1H44]J3HH'] 4 ['InChI=1/C10H17N3O6S/c11-5(10(18)19)1-2-7(14)13-6(4-20)9(17)12-3-8(15)16/h5-6,20H,1-4,11H2,(H,12,17)(H,13,14)(H,15,16)(H,18,19)/p-1/t5-,6-/m0/s1/fC10H16N3O6S/h11-13H/q-1', ' InChI=1/C20H32N6O12S2/c21-9(19(35)36)1-3-13(27)25-11(17(33)23-5-15(29)30)7-39-40-8-12(18(34)24-6-16(31)32)26-14(28)4-2-10(22)20(37)38/h9-12H,1-8,21-22H2,(H,23,33)(H,24,34)(H,25,27)(H,26,28)(H,29,30)(H,31,32)(H,35,36)(H,37,38)/p-2/t9-,10-,11-,12-/m0/s1/fC20H30N6O12S2/h21-22,27-28,33-34H/q-2'] 1 integer GSH+GSSG-4_2 ['InChI=1S/C10H17N3O6S/c11-5(10(18)19)1-2-7(14)13-6(4-20)9(17)12-3-8(15)16/h5-6,20H,1-4,11H2,(H,12,17)(H,13,14)(H,15,16)(H,18,19)/p-1/t5-,6-/m0/s1', ' InChI=1S/C20H32N6O12S2/c21-9(19(35)36)1-3-13(27)25-11(17(33)23-5-15(29)30)7-39-40-8-12(18(34)24-6-16(31)32)26-14(28)4-2-10(22)20(37)38/h9-12H,1-8,21-22H2,(H,23,33)(H,24,34)(H,25,27)(H,26,28)(H,29,30)(H,31,32)(H,35,36)(H,37,38)/p-2'] ['InChI=1/C10H17N3O6S/c11-5(10(18)19)1-2-7(14)13-6(4-20)9(17)12-3-8(15)16/h5-6,20H,1-4,11H2,(H,12,17)(H,13,14)(H,15,16)(H,18,19)/p-1/t5-,6-/m0/s1/i1H2,2+1H2/fC10H16N3O6S/h11-13H/q-1', ' InChI=1/C20H32N6O12S2/c21-9(19(35)36)1-3-13(27)25-11(17(33)23-5-15(29)30)7-39-40-8-12(18(34)24-6-16(31)32)26-14(28)4-2-10(22)20(37)38/h9-12H,1-8,21-22H2,(H,23,33)(H,24,34)(H,25,27)(H,26,28)(H,29,30)(H,31,32)(H,35,36)(H,37,38)/p-2/t9-,10-,11-,12-/m0/s1/i1H2,2H2,3+1H2,4+1H2/fC20H30N6O12S2/h21-22,27-28,33-34H/q-2'] ['[1H23,1H24:13C2]HResonance + [1H23:1H24]J2HH + [1H23,1H24:1H21,1H22]J3HH', ' [1H45,1H46:13C3+1H47,1H48:13C4]HResonance + [1H45:1H46]J2HH + [1H45,1H46:1H41,1H42]J3HH + [1H47:1H48]J2HH + [1H47,1H48:1H43,1H44]J3HH'] 4 ['InChI=1/C10H17N3O6S/c11-5(10(18)19)1-2-7(14)13-6(4-20)9(17)12-3-8(15)16/h5-6,20H,1-4,11H2,(H,12,17)(H,13,14)(H,15,16)(H,18,19)/p-1/t5-,6-/m0/s1/fC10H16N3O6S/h11-13H/q-1', ' InChI=1/C20H32N6O12S2/c21-9(19(35)36)1-3-13(27)25-11(17(33)23-5-15(29)30)7-39-40-8-12(18(34)24-6-16(31)32)26-14(28)4-2-10(22)20(37)38/h9-12H,1-8,21-22H2,(H,23,33)(H,24,34)(H,25,27)(H,26,28)(H,29,30)(H,31,32)(H,35,36)(H,37,38)/p-2/t9-,10-,11-,12-/m0/s1/fC20H30N6O12S2/h21-22,27-28,33-34H/q-2'] 2 integer GSH-8_1 InChI=1S/C10H17N3O6S/c11-5(10(18)19)1-2-7(14)13-6(4-20)9(17)12-3-8(15)16/h5-6,20H,1-4,11H2,(H,12,17)(H,13,14)(H,15,16)(H,18,19)/p-1/t5-,6-/m0/s1 InChI=1/C10H17N3O6S/c11-5(10(18)19)1-2-7(14)13-6(4-20)9(17)12-3-8(15)16/h5-6,20H,1-4,11H2,(H,12,17)(H,13,14)(H,15,16)(H,18,19)/p-1/t5-,6-/m0/s1/i4H2,6+1H/fC10H16N3O6S/h11-13H/q-1 ['[1H30:13C6]HResonance + [1H30:1H27', '1H28]J3HH'] 1 InChI=1/C10H17N3O6S/c11-5(10(18)19)1-2-7(14)13-6(4-20)9(17)12-3-8(15)16/h5-6,20H,1-4,11H2,(H,12,17)(H,13,14)(H,15,16)(H,18,19)/p-1/t5-,6-/m0/s1/fC10H16N3O6S/h11-13H/q-1 1 integer GSSG-12_1 InChI=1S/C20H32N6O12S2/c21-9(19(35)36)1-3-13(27)25-11(17(33)23-5-15(29)30)7-39-40-8-12(18(34)24-6-16(31)32)26-14(28)4-2-10(22)20(37)38/h9-12H,1-8,21-22H2,(H,23,33)(H,24,34)(H,25,27)(H,26,28)(H,29,30)(H,31,32)(H,35,36)(H,37,38)/p-2 InChI=1/C20H32N6O12S2/c21-9(19(35)36)1-3-13(27)25-11(17(33)23-5-15(29)30)7-39-40-8-12(18(34)24-6-16(31)32)26-14(28)4-2-10(22)20(37)38/h9-12H,1-8,21-22H2,(H,23,33)(H,24,34)(H,25,27)(H,26,28)(H,29,30)(H,31,32)(H,35,36)(H,37,38)/p-2/t9-,10-,11-,12-/m0/s1/i7H2,8H2,11+1H,12+1H/fC20H30N6O12S2/h21-22,27-28,33-34H/q-2 ['[1H59:13C11+1H60:13C12]HResonance + [1H59:1H53', '1H54]J3HH + [1H60:1H55', '1H56]J3HH'] 2 InChI=1/C20H32N6O12S2/c21-9(19(35)36)1-3-13(27)25-11(17(33)23-5-15(29)30)7-39-40-8-12(18(34)24-6-16(31)32)26-14(28)4-2-10(22)20(37)38/h9-12H,1-8,21-22H2,(H,23,33)(H,24,34)(H,25,27)(H,26,28)(H,29,30)(H,31,32)(H,35,36)(H,37,38)/p-2/t9-,10-,11-,12-/m0/s1/fC20H30N6O12S2/h21-22,27-28,33-34H/q-2 1 integer Gln+Glu-2_1 ['InChI=1S/C5H10N2O3/c6-3(5(9)10)1-2-4(7)8/h3H,1-2,6H2,(H2,7,8)(H,9,10)/t3-/m0/s1', ' InChI=1S/C5H9NO4/c6-3(5(9)10)1-2-4(7)8/h3H,1-2,6H2,(H,7,8)(H,9,10)/t3-/m0/s1'] ['InChI=1/C5H9NO4/c6-3(5(9)10)1-2-4(7)8/h3H,1-2,6H2,(H,7,8)(H,9,10)/p-1/t3-/m0/s1/i1H2,3+1H/fC5H8NO4/h6H/q-1', ' InChI=1/C5H9NO4/c6-3(5(9)10)1-2-4(7)8/h3H,1-2,6H2,(H,7,8)(H,9,10)/p-1/t3-/m0/s1/i1H2,3+1H/fC5H8NO4/h6H/q-1'] ['[1H15:13C3]HResonance + [1H15:1H11,1H12]J3HH', ' [1H15:13C3]HResonance + [1H15:1H11,1H12]J3HH'] 3 ['InChI=1/C5H10N2O3/c6-3(5(9)10)1-2-4(7)8/h3H,1-2,6H2,(H2,7,8)(H,9,10)/t3-/m0/s1/f/h6-8H/b7-4+', ' InChI=1/C5H9NO4/c6-3(5(9)10)1-2-4(7)8/h3H,1-2,6H2,(H,7,8)(H,9,10)/p-1/t3-/m0/s1/fC5H8NO4/h6H/q-1'] 1 integer Gln+Glu-2_2 ['InChI=1S/C5H10N2O3/c6-3(5(9)10)1-2-4(7)8/h3H,1-2,6H2,(H2,7,8)(H,9,10)/t3-/m0/s1', ' InChI=1S/C5H9NO4/c6-3(5(9)10)1-2-4(7)8/h3H,1-2,6H2,(H,7,8)(H,9,10)/t3-/m0/s1'] ['InChI=1/C5H9NO4/c6-3(5(9)10)1-2-4(7)8/h3H,1-2,6H2,(H,7,8)(H,9,10)/p-1/t3-/m0/s1/i1H2,3+1H/fC5H8NO4/h6H/q-1', ' InChI=1/C5H9NO4/c6-3(5(9)10)1-2-4(7)8/h3H,1-2,6H2,(H,7,8)(H,9,10)/p-1/t3-/m0/s1/i1H2,3+1H/fC5H8NO4/h6H/q-1'] ['[1H15:13C3]HResonance + [1H15:1H11,1H12]J3HH', ' [1H15:13C3]HResonance + [1H15:1H11,1H12]J3HH'] 3 ['InChI=1/C5H10N2O3/c6-3(5(9)10)1-2-4(7)8/h3H,1-2,6H2,(H2,7,8)(H,9,10)/t3-/m0/s1/f/h6-8H/b7-4+', ' InChI=1/C5H9NO4/c6-3(5(9)10)1-2-4(7)8/h3H,1-2,6H2,(H,7,8)(H,9,10)/p-1/t3-/m0/s1/fC5H8NO4/h6H/q-1'] 2 integer Gln+Glu-2_3 ['InChI=1S/C5H10N2O3/c6-3(5(9)10)1-2-4(7)8/h3H,1-2,6H2,(H2,7,8)(H,9,10)/t3-/m0/s1', ' InChI=1S/C5H9NO4/c6-3(5(9)10)1-2-4(7)8/h3H,1-2,6H2,(H,7,8)(H,9,10)/t3-/m0/s1'] ['InChI=1/C5H9NO4/c6-3(5(9)10)1-2-4(7)8/h3H,1-2,6H2,(H,7,8)(H,9,10)/p-1/t3-/m0/s1/i1H2,3+1H/fC5H8NO4/h6H/q-1', ' InChI=1/C5H9NO4/c6-3(5(9)10)1-2-4(7)8/h3H,1-2,6H2,(H,7,8)(H,9,10)/p-1/t3-/m0/s1/i1H2,3+1H/fC5H8NO4/h6H/q-1'] ['[1H15:13C3]HResonance + [1H15:1H11,1H12]J3HH', ' [1H15:13C3]HResonance + [1H15:1H11,1H12]J3HH'] 3 ['InChI=1/C5H10N2O3/c6-3(5(9)10)1-2-4(7)8/h3H,1-2,6H2,(H2,7,8)(H,9,10)/t3-/m0/s1/f/h6-8H/b7-4+', ' InChI=1/C5H9NO4/c6-3(5(9)10)1-2-4(7)8/h3H,1-2,6H2,(H,7,8)(H,9,10)/p-1/t3-/m0/s1/fC5H8NO4/h6H/q-1'] 3 integer Gln+Glu-2_4 ['InChI=1S/C5H10N2O3/c6-3(5(9)10)1-2-4(7)8/h3H,1-2,6H2,(H2,7,8)(H,9,10)/t3-/m0/s1', ' InChI=1S/C5H9NO4/c6-3(5(9)10)1-2-4(7)8/h3H,1-2,6H2,(H,7,8)(H,9,10)/t3-/m0/s1'] ['InChI=1/C5H9NO4/c6-3(5(9)10)1-2-4(7)8/h3H,1-2,6H2,(H,7,8)(H,9,10)/p-1/t3-/m0/s1/i1H2,3+1H/fC5H8NO4/h6H/q-1', ' InChI=1/C5H9NO4/c6-3(5(9)10)1-2-4(7)8/h3H,1-2,6H2,(H,7,8)(H,9,10)/p-1/t3-/m0/s1/i1H2,3+1H/fC5H8NO4/h6H/q-1'] ['[1H15:13C3]HResonance + [1H15:1H11,1H12]J3HH', ' [1H15:13C3]HResonance + [1H15:1H11,1H12]J3HH'] 3 ['InChI=1/C5H10N2O3/c6-3(5(9)10)1-2-4(7)8/h3H,1-2,6H2,(H2,7,8)(H,9,10)/t3-/m0/s1/f/h6-8H/b7-4+', ' InChI=1/C5H9NO4/c6-3(5(9)10)1-2-4(7)8/h3H,1-2,6H2,(H,7,8)(H,9,10)/p-1/t3-/m0/s1/fC5H8NO4/h6H/q-1'] 4 integer Gln-4_1 InChI=1S/C5H10N2O3/c6-3(5(9)10)1-2-4(7)8/h3H,1-2,6H2,(H2,7,8)(H,9,10)/t3-/m0/s1 InChI=1/C5H10N2O3/c6-3(5(9)10)1-2-4(7)8/h3H,1-2,6H2,(H2,7,8)(H,9,10)/t3-/m0/s1/i1H2,2H2/f/h6-8H/b7-4+ ['[1H13', '1H14:C2]HResonance + [1H13', '1H14:1H11', '1H12]J3HH'] 2 InChI=1/C5H10N2O3/c6-3(5(9)10)1-2-4(7)8/h3H,1-2,6H2,(H2,7,8)(H,9,10)/t3-/m0/s1/f/h6-8H/b7-4+ 1 integer Gln-4_2 InChI=1S/C5H10N2O3/c6-3(5(9)10)1-2-4(7)8/h3H,1-2,6H2,(H2,7,8)(H,9,10)/t3-/m0/s1 InChI=1/C5H10N2O3/c6-3(5(9)10)1-2-4(7)8/h3H,1-2,6H2,(H2,7,8)(H,9,10)/t3-/m0/s1/i1H2,2H2/f/h6-8H/b7-4+ ['[1H13', '1H14:C2]HResonance + [1H13', '1H14:1H11', '1H12]J3HH'] 2 InChI=1/C5H10N2O3/c6-3(5(9)10)1-2-4(7)8/h3H,1-2,6H2,(H2,7,8)(H,9,10)/t3-/m0/s1/f/h6-8H/b7-4+ 2 integer Glu-3-a_1 InChI=1S/C5H9NO4/c6-3(5(9)10)1-2-4(7)8/h3H,1-2,6H2,(H,7,8)(H,9,10)/t3-/m0/s1 InChI=1/C5H9NO4/c6-3(5(9)10)1-2-4(7)8/h3H,1-2,6H2,(H,7,8)(H,9,10)/p-1/t3-/m0/s1/i1+1H2,2H2,3H/fC5H8NO4/h6H/q-1 ['[1H11', '1H12:13C1]HResonance + [1H11:1H12]J2HH + [1H11', '1H12:1H13', '1H14]J3HH + [1H11', '1H12:1H15]J3HH'] 1 InChI=1/C5H9NO4/c6-3(5(9)10)1-2-4(7)8/h3H,1-2,6H2,(H,7,8)(H,9,10)/p-1/t3-/m0/s1/fC5H8NO4/h6H/q-1 1 integer Glu-3-a_2 InChI=1S/C5H9NO4/c6-3(5(9)10)1-2-4(7)8/h3H,1-2,6H2,(H,7,8)(H,9,10)/t3-/m0/s1 InChI=1/C5H9NO4/c6-3(5(9)10)1-2-4(7)8/h3H,1-2,6H2,(H,7,8)(H,9,10)/p-1/t3-/m0/s1/i1+1H2,2H2,3H/fC5H8NO4/h6H/q-1 ['[1H11', '1H12:13C1]HResonance + [1H11:1H12]J2HH + [1H11', '1H12:1H13', '1H14]J3HH + [1H11', '1H12:1H15]J3HH'] 1 InChI=1/C5H9NO4/c6-3(5(9)10)1-2-4(7)8/h3H,1-2,6H2,(H,7,8)(H,9,10)/p-1/t3-/m0/s1/fC5H8NO4/h6H/q-1 2 integer Glu-3-a_3 InChI=1S/C5H9NO4/c6-3(5(9)10)1-2-4(7)8/h3H,1-2,6H2,(H,7,8)(H,9,10)/t3-/m0/s1 InChI=1/C5H9NO4/c6-3(5(9)10)1-2-4(7)8/h3H,1-2,6H2,(H,7,8)(H,9,10)/p-1/t3-/m0/s1/i1+1H2,2H2,3H/fC5H8NO4/h6H/q-1 ['[1H11', '1H12:13C1]HResonance + [1H11:1H12]J2HH + [1H11', '1H12:1H13', '1H14]J3HH + [1H11', '1H12:1H15]J3HH'] 1 InChI=1/C5H9NO4/c6-3(5(9)10)1-2-4(7)8/h3H,1-2,6H2,(H,7,8)(H,9,10)/p-1/t3-/m0/s1/fC5H8NO4/h6H/q-1 3 integer Glu-3-a_4 InChI=1S/C5H9NO4/c6-3(5(9)10)1-2-4(7)8/h3H,1-2,6H2,(H,7,8)(H,9,10)/t3-/m0/s1 InChI=1/C5H9NO4/c6-3(5(9)10)1-2-4(7)8/h3H,1-2,6H2,(H,7,8)(H,9,10)/p-1/t3-/m0/s1/i1+1H2,2H2,3H/fC5H8NO4/h6H/q-1 ['[1H11', '1H12:13C1]HResonance + [1H11:1H12]J2HH + [1H11', '1H12:1H13', '1H14]J3HH + [1H11', '1H12:1H15]J3HH'] 1 InChI=1/C5H9NO4/c6-3(5(9)10)1-2-4(7)8/h3H,1-2,6H2,(H,7,8)(H,9,10)/p-1/t3-/m0/s1/fC5H8NO4/h6H/q-1 4 integer Glu-3-a_5 InChI=1S/C5H9NO4/c6-3(5(9)10)1-2-4(7)8/h3H,1-2,6H2,(H,7,8)(H,9,10)/t3-/m0/s1 InChI=1/C5H9NO4/c6-3(5(9)10)1-2-4(7)8/h3H,1-2,6H2,(H,7,8)(H,9,10)/p-1/t3-/m0/s1/i1+1H2,2H2,3H/fC5H8NO4/h6H/q-1 ['[1H11', '1H12:13C1]HResonance + [1H11:1H12]J2HH + [1H11', '1H12:1H13', '1H14]J3HH + [1H11', '1H12:1H15]J3HH'] 1 InChI=1/C5H9NO4/c6-3(5(9)10)1-2-4(7)8/h3H,1-2,6H2,(H,7,8)(H,9,10)/p-1/t3-/m0/s1/fC5H8NO4/h6H/q-1 5 integer Glu-3-b_1 InChI=1S/C5H9NO4/c6-3(5(9)10)1-2-4(7)8/h3H,1-2,6H2,(H,7,8)(H,9,10)/t3-/m0/s1 InChI=1/C5H9NO4/c6-3(5(9)10)1-2-4(7)8/h3H,1-2,6H2,(H,7,8)(H,9,10)/p-1/t3-/m0/s1/i1+1H2,2H2,3H/fC5H8NO4/h6H/q-1 ['[1H11', '1H12:13C1]HResonance + [1H11:1H12]J2HH + [1H11', '1H12:1H13', '1H14]J3HH + [1H11', '1H12:1H15]J3HH'] 1 InChI=1/C5H9NO4/c6-3(5(9)10)1-2-4(7)8/h3H,1-2,6H2,(H,7,8)(H,9,10)/p-1/t3-/m0/s1/fC5H8NO4/h6H/q-1 1 integer Glu-3-b_2 InChI=1S/C5H9NO4/c6-3(5(9)10)1-2-4(7)8/h3H,1-2,6H2,(H,7,8)(H,9,10)/t3-/m0/s1 InChI=1/C5H9NO4/c6-3(5(9)10)1-2-4(7)8/h3H,1-2,6H2,(H,7,8)(H,9,10)/p-1/t3-/m0/s1/i1+1H2,2H2,3H/fC5H8NO4/h6H/q-1 ['[1H11', '1H12:13C1]HResonance + [1H11:1H12]J2HH + [1H11', '1H12:1H13', '1H14]J3HH + [1H11', '1H12:1H15]J3HH'] 1 InChI=1/C5H9NO4/c6-3(5(9)10)1-2-4(7)8/h3H,1-2,6H2,(H,7,8)(H,9,10)/p-1/t3-/m0/s1/fC5H8NO4/h6H/q-1 2 integer Glu-4_1 InChI=1S/C5H9NO4/c6-3(5(9)10)1-2-4(7)8/h3H,1-2,6H2,(H,7,8)(H,9,10)/t3-/m0/s1 InChI=1/C5H9NO4/c6-3(5(9)10)1-2-4(7)8/h3H,1-2,6H2,(H,7,8)(H,9,10)/p-1/t3-/m0/s1/i1H2,2+1H2/fC5H8NO4/h6H/q-1 ['[1H13', '1H14:13C2]HResonance + [1H13:1H14]J2HH + [1H13', '1H14:1H11', '1H12]J3HH'] 2 InChI=1/C5H9NO4/c6-3(5(9)10)1-2-4(7)8/h3H,1-2,6H2,(H,7,8)(H,9,10)/p-1/t3-/m0/s1/fC5H8NO4/h6H/q-1 1 integer Gly_1 InChI=1S/C2H5NO2/c3-1-2(4)5/h1,3H2,(H,4,5) InChI=1/C2H5NO2/c3-1-2(4)5/h1,3H2,(H,4,5)/i1+1H2/f/h3H ['[1H6', '1H7:13C1]HResonance'] 2 InChI=1/C2H5NO2/c3-1-2(4)5/h1,3H2,(H,4,5)/f/h3H 1 integer Glycogen_1 InChI=1S/C24H42O21/c25-1-5-9(28)11(30)16(35)22(41-5)39-4-8-20(45-23-17(36)12(31)10(29)6(2-26)42-23)14(33)18(37)24(43-8)44-19-7(3-27)40-21(38)15(34)13(19)32/h5-38H,1-4H2/t5-,6-,7-,8-,9-,10-,11+,12+,13-,14-,15-,16-,17-,18-,19-,20-,21+,22+,23-,24-/m1/s1 InChI=1S/C24H42O21/c25-1-5-9(28)11(30)16(35)22(41-5)39-4-8-20(45-23-17(36)12(31)10(29)6(2-26)42-23)14(33)18(37)24(43-8)44-19-7(3-27)40-21(38)15(34)13(19)32/h5-38H,1-4H2/t5-,6-,7-,8-,9-,10-,11+,12+,13-,14-,15-,16-,17-,18-,19-,20-,21+,22+,23-,24-/m1/s1/i17H,23+1H [1H72:13C23]HResonance + [1H72:1H66]J3HH 1 InChI=1S/C24H42O21/c25-1-5-9(28)11(30)16(35)22(41-5)39-4-8-20(45-23-17(36)12(31)10(29)6(2-26)42-23)14(33)18(37)24(43-8)44-19-7(3-27)40-21(38)15(34)13(19)32/h5-38H,1-4H2/t5-,6-,7-,8-,9-,10-,11+,12+,13-,14-,15-,16-,17-,18-,19-,20-,21+,22+,23-,24-/m1/s1 1 integer Lac-2_1 InChI=1S/C3H6O3/c1-2(4)3(5)6/h2,4H,1H3,(H,5,6)/p-1 InChI=1/C3H6O3/c1-2(4)3(5)6/h2,4H,1H3,(H,5,6)/p-1/t2-/m0/s1/i1H3,2+1H/fC3H5O3/q-1 ['[1H10:13C2]HResonance + [1H10:1H7', '1H8', '1H9]J3HH'] 1 InChI=1S/C3H6O3/c1-2(4)3(5)6/h2,4H,1H3,(H,5,6)/p-1 1 integer Lac-2_2 InChI=1S/C3H6O3/c1-2(4)3(5)6/h2,4H,1H3,(H,5,6)/p-1 InChI=1/C3H6O3/c1-2(4)3(5)6/h2,4H,1H3,(H,5,6)/p-1/t2-/m0/s1/i1H3,2+1H/fC3H5O3/q-1 ['[1H10:13C2]HResonance + [1H10:1H7', '1H8', '1H9]J3HH'] 1 InChI=1S/C3H6O3/c1-2(4)3(5)6/h2,4H,1H3,(H,5,6)/p-1 2 integer Lac-3_1 InChI=1S/C3H6O3/c1-2(4)3(5)6/h2,4H,1H3,(H,5,6)/p-1 InChI=1/C3H6O3/c1-2(4)3(5)6/h2,4H,1H3,(H,5,6)/p-1/t2-/m0/s1/i1+1H3,2H/fC3H5O3/q-1 ['[1H7', '1H8', '1H9:13C1]HResonance + [1H7', '1H8', '1H9:1H10]J3HH'] 3 InChI=1S/C3H6O3/c1-2(4)3(5)6/h2,4H,1H3,(H,5,6)/p-1 1 integer Lac-3_2 InChI=1S/C3H6O3/c1-2(4)3(5)6/h2,4H,1H3,(H,5,6)/p-1 InChI=1/C3H6O3/c1-2(4)3(5)6/h2,4H,1H3,(H,5,6)/p-1/t2-/m0/s1/i1+1H3,2H/fC3H5O3/q-1 ['[1H7', '1H8', '1H9:13C1]HResonance + [1H7', '1H8', '1H9:1H10]J3HH'] 3 InChI=1S/C3H6O3/c1-2(4)3(5)6/h2,4H,1H3,(H,5,6)/p-1 2 integer NAD+-A1'_1 InChI=1S/C21H27N7O14P2/c22-17-12-19(25-7-24-17)28(8-26-12)21-16(32)14(30)11(41-21)6-39-44(36,37)42-43(34,35)38-5-10-13(29)15(31)20(40-10)27-3-1-2-9(4-27)18(23)33/h1-4,7-8,10-11,13-16,20-21,29-32H,5-6H2,(H5-,22,23,24,25,33,34,35,36,37)/p+1/t10-,11-,13-,14-,15-,16-,20-,21-/m1/s1 InChI=1/C21H27N7O14P2/c22-17-12-19(25-7-24-17)28(8-26-12)21-16(32)14(30)11(41-21)6-39-44(36,37)42-43(34,35)38-5-10-13(29)15(31)20(40-10)27-3-1-2-9(4-27)18(23)33/h1-4,7-8,10-11,13-16,20-21,29-32H,5-6H2,(H5-,22,23,24,25,33,34,35,36,37)/p+1/t10-,11-,13-,14-,15-,16-,20-,21-/m1/s1/i16H,21+1H/fC21H28N7O14P2/h34,36H,22-23H2/q+1 [1H62:13C21]HResonance + [1H62:1H60]J3HH 1 InChI=1/C21H27N7O14P2/c22-17-12-19(25-7-24-17)28(8-26-12)21-16(32)14(30)11(41-21)6-39-44(36,37)42-43(34,35)38-5-10-13(29)15(31)20(40-10)27-3-1-2-9(4-27)18(23)33/h1-4,7-8,10-11,13-16,20-21,29-32H,5-6H2,(H5-,22,23,24,25,33,34,35,36,37)/p+1/t10-,11-,13-,14-,15-,16-,20-,21-/m1/s1/fC21H28N7O14P2/h34,36H,22-23H2/q+1 1 integer NAD+-N1'_1 InChI=1S/C21H27N7O14P2/c22-17-12-19(25-7-24-17)28(8-26-12)21-16(32)14(30)11(41-21)6-39-44(36,37)42-43(34,35)38-5-10-13(29)15(31)20(40-10)27-3-1-2-9(4-27)18(23)33/h1-4,7-8,10-11,13-16,20-21,29-32H,5-6H2,(H5-,22,23,24,25,33,34,35,36,37)/p+1/t10-,11-,13-,14-,15-,16-,20-,21-/m1/s1 InChI=1/C21H27N7O14P2/c22-17-12-19(25-7-24-17)28(8-26-12)21-16(32)14(30)11(41-21)6-39-44(36,37)42-43(34,35)38-5-10-13(29)15(31)20(40-10)27-3-1-2-9(4-27)18(23)33/h1-4,7-8,10-11,13-16,20-21,29-32H,5-6H2,(H5-,22,23,24,25,33,34,35,36,37)/p+1/t10-,11-,13-,14-,15-,16-,20-,21-/m1/s1/i15H,20+1H/fC21H28N7O14P2/h34,36H,22-23H2/q+1 [1H61:13C20]HResonance + [1H61:1H59]J3HH 1 InChI=1/C21H27N7O14P2/c22-17-12-19(25-7-24-17)28(8-26-12)21-16(32)14(30)11(41-21)6-39-44(36,37)42-43(34,35)38-5-10-13(29)15(31)20(40-10)27-3-1-2-9(4-27)18(23)33/h1-4,7-8,10-11,13-16,20-21,29-32H,5-6H2,(H5-,22,23,24,25,33,34,35,36,37)/p+1/t10-,11-,13-,14-,15-,16-,20-,21-/m1/s1/fC21H28N7O14P2/h34,36H,22-23H2/q+1 1 integer Succinate-2,3_1 InChI=1S/C4H6O4/c5-3(6)1-2-4(7)8/h1-2H2,(H,5,6)(H,7,8)/p-2 InChI=1/C4H6O4/c5-3(6)1-2-4(7)8/h1-2H2,(H,5,6)(H,7,8)/p-2/i1+1H2,2+1H2/fC4H4O4/q-2 ['[1H9', '1H10:13C1+1H11', '1H12:13C2]Hresonance'] 4 InChI=1S/C4H6O4/c5-3(6)1-2-4(7)8/h1-2H2,(H,5,6)(H,7,8)/p-2 1 integer UXP-1'_1 ['InChI=1S/C9H13N2O9P/c12-5-1-2-11(9(15)10-5)8-7(14)6(13)4(20-8)3-19-21(16,17)18/h1-2,4,6-8,13-14H,3H2,(H,10,12,15)(H2,16,17,18)/p-2/t4-,6-,7-,8-/m1/s1', ' InChI=1S/C9H14N2O12P2/c12-5-1-2-11(9(15)10-5)8-7(14)6(13)4(22-8)3-21-25(19,20)23-24(16,17)18/h1-2,4,6-8,13-14H,3H2,(H,19,20)(H,10,12,15)(H2,16,17,18)/p-2/t4-,6-,7-,8-/m1/s1', ' InChI=1S/C9H15N2O15P3/c12-5-1-2-11(9(15)10-5)8-7(14)6(13)4(24-8)3-23-28(19,20)26-29(21,22)25-27(16,17)18/h1-2,4,6-8,13-14H,3H2,(H,19,20)(H,21,22)(H,10,12,15)(H2,16,17,18)/p-4/t4-,6-,7-,8-/m1/s1'] ['InChI=1/C9H13N2O9P/c12-5-1-2-11(9(15)10-5)8-7(14)6(13)4(20-8)3-19-21(16,17)18/h1-2,4,6-8,13-14H,3H2,(H,10,12,15)(H2,16,17,18)/p-2/t4-,6-,7-,8-/m1/s1/i7H,8+1H/fC9H11N2O9P/h10H/q-2', ' InChI=1/C9H14N2O12P2/c12-5-1-2-11(9(15)10-5)8-7(14)6(13)4(22-8)3-21-25(19,20)23-24(16,17)18/h1-2,4,6-8,13-14H,3H2,(H,19,20)(H,10,12,15)(H2,16,17,18)/p-3/t4-,6-,7-,8-/m1/s1/i7H,8+1H/fC9H11N2O12P2/h10H/q-3', ' InChI=1/C9H15N2O15P3/c12-5-1-2-11(9(15)10-5)8-7(14)6(13)4(24-8)3-23-28(19,20)26-29(21,22)25-27(16,17)18/h1-2,4,6-8,13-14H,3H2,(H,19,20)(H,21,22)(H,10,12,15)(H2,16,17,18)/p-4/t4-,6-,7-,8-/m1/s1/i7H,8+1H/fC9H11N2O15P3/h10H/q-4'] ['[1H29:13C8]HResonance + [1H29:1H28]J3HH', ' [1H33:13C8]HResonance + [1H33:1H32]J3HH', ' [1H37:13C8]HResonance + [1H37:1H36]J3HH'] 1 ['InChI=1/C9H13N2O9P/c12-5-1-2-11(9(15)10-5)8-7(14)6(13)4(20-8)3-19-21(16,17)18/h1-2,4,6-8,13-14H,3H2,(H,10,12,15)(H2,16,17,18)/p-2/t4-,6-,7-,8-/m1/s1/fC9H11N2O9P/h10H/q-2', ' InChI=1/C9H14N2O12P2/c12-5-1-2-11(9(15)10-5)8-7(14)6(13)4(22-8)3-21-25(19,20)23-24(16,17)18/h1-2,4,6-8,13-14H,3H2,(H,19,20)(H,10,12,15)(H2,16,17,18)/p-3/t4-,6-,7-,8-/m1/s1/fC9H11N2O12P2/h10H/q-3', ' InChI=1/C9H15N2O15P3/c12-5-1-2-11(9(15)10-5)8-7(14)6(13)4(24-8)3-23-28(19,20)26-29(21,22)25-27(16,17)18/h1-2,4,6-8,13-14H,3H2,(H,19,20)(H,21,22)(H,10,12,15)(H2,16,17,18)/p-4/t4-,6-,7-,8-/m1/s1/fC9H11N2O15P3/h10H/q-4'] 1 integer aGlc_1 InChI=1S/C6H12O6/c7-1-2-3(8)4(9)5(10)6(11)12-2/h2-11H,1H2/t2-,3-,4+,5-,6+/m1/s1 InChI=1S/C6H12O6/c7-1-2-3(8)4(9)5(10)6(11)12-2/h2-11H,1H2/t2-,3-,4+,5-,6+/m1/s1/i5H,6+1H [1H19:13C6]HResonance + [1H19:1H18]J3HH 0.35 InChI=1S/C6H12O6/c7-1-2-3(8)4(9)5(10)6(11)12-2/h2-11H,1H2/t2-,3-,4+,5-,6+/m1/s1 1 integer aGlc_2 InChI=1S/C6H12O6/c7-1-2-3(8)4(9)5(10)6(11)12-2/h2-11H,1H2/t2-,3-,4+,5-,6+/m1/s1 InChI=1S/C6H12O6/c7-1-2-3(8)4(9)5(10)6(11)12-2/h2-11H,1H2/t2-,3-,4+,5-,6+/m1/s1/i5H,6+1H [1H19:13C6]HResonance + [1H19:1H18]J3HH 0.35 InChI=1S/C6H12O6/c7-1-2-3(8)4(9)5(10)6(11)12-2/h2-11H,1H2/t2-,3-,4+,5-,6+/m1/s1 2 integer bGlc_1 InChI=1S/C6H12O6/c7-1-2-3(8)4(9)5(10)6(11)12-2/h2-11H,1H2/t2-,3-,4+,5-,6-/m1/s1 InChI=1S/C6H12O6/c7-1-2-3(8)4(9)5(10)6(11)12-2/h2-11H,1H2/t2-,3-,4+,5-,6-/m1/s1/i5H,6+1H [1H19:13C6]HResonance + [1H19:1H18]J3HH 0.65 InChI=1S/C6H12O6/c7-1-2-3(8)4(9)5(10)6(11)12-2/h2-11H,1H2/t2-,3-,4+,5-,6-/m1/s1 1 integer bGlc_2 InChI=1S/C6H12O6/c7-1-2-3(8)4(9)5(10)6(11)12-2/h2-11H,1H2/t2-,3-,4+,5-,6-/m1/s1 InChI=1S/C6H12O6/c7-1-2-3(8)4(9)5(10)6(11)12-2/h2-11H,1H2/t2-,3-,4+,5-,6-/m1/s1/i5H,6+1H [1H19:13C6]HResonance + [1H19:1H18]J3HH 0.65 InChI=1S/C6H12O6/c7-1-2-3(8)4(9)5(10)6(11)12-2/h2-11H,1H2/t2-,3-,4+,5-,6-/m1/s1 2 integer