metabolite_name	HT1080_DMSO_01	HT1080_DMSO_02	HT1080_DMSO_03	HT1080_ML162_01	HT1080_ML162_02	HT1080_ML162_03	HT1080_ML210_01	HT1080_ML210_02	HT1080_ML210_03	HT1080_RSL3_01	HT1080_RSL3_02	HT1080_RSL3_03
2-dehydro-D-gluconate	1681.063	1000	1358.565	3551.66	1550.723	1381.744	1581.917	1045.455	1585.862	2785.941	1380.246	1501.776
2-hydroxy-2-methylbutanedioate	6353728	5788824	6473928	5649644	6078020	5790394	6842502	6451418	6515564	5665662	6206106	6323622
2-keto-isovalerate	89396.93	52462.98	93677.73	163184	73002.45	72975.59	72392.29	80587.65	85590.59	158797.7	89711.15	93519.47
3-phosphoglycerate	82959.7	66399.75	61797.77	14526.66	55861.23	55704.57	52988.53	32311.14	49360.67	10274.25	54527.75	45729.18
4-aminobutyrate	1051829	751368.5	940448.7	458982.6	791705.6	712483.8	919933.8	863733.8	787778.1	485094.7	704948.9	704682.7
4-pyridoxic acid	6920.928	6555.021	7313.412	7687.906	7834.87	6946.881	7113.581	8749.517	7386.011	5807.513	6983.916	7968.887
6-phospho-D-gluconate	13898.86	15109.2	13286	9131.547	6144.366	6487.53	12368.04	6650.916	9545.687	7939.994	6772.997	5843.902
acetyl-CoA	3940.063	3120.576	3740.212	4632.623	4471.368	3246.568	7058.103	4855.847	4147.994	3822.954	3994.615	4114.25
aconitate	30049.64	23157.81	31856.76	36402.18	27811.47	29275.56	19728.21	20046.83	21125.97	38008.08	29122.99	35380.05
ADP-D-glucose	29761.25	31865.28	26542.28	32537.31	32962.88	33519.3	28631.37	24604.98	24146.04	36901.2	28697.9	26271.06
alpha-ketoglutarate	75807.48	75484.14	80732.41	41617.22	48035.08	45095.56	46820.37	42355.73	45775.95	49619.85	46083.75	51774.93
AMP	33701.78	24124.12	19677.88	61938.44	51308.61	42266.72	22037.99	16303.98	18979.45	40983.63	32649.17	32861.38
CDP	5475.341	3886.708	3794.234	13847.02	8704.374	7603.772	5758.82	2205.719	4415.354	8071.895	7120.352	5385.417
CDP-ethanolamine	1000	1000	1000	6708.285	1886.642	2091.411	1000	1000	1000	3175.637	1349.193	1196.067
citraconic acid	2473523	2190919	2460211	2196881	2316026	2277935	2690926	2525847	2482990	2067391	2344904	2400170
citrate	605450.2	487248.6	548041.2	549674.7	667318.2	596350.1	439669.1	390053.2	436521.1	535308.6	673068.9	730447.2
CMP	1000	1000	1000	2984.419	2449.77	2049.51	1000	1000	1000	1937.888	1318.9	1369.736
CTP	171333.5	152276.9	144085.9	111531.6	170076.3	141852.9	141132.1	88589.38	115394.1	90945.31	149111	144360.8
D-gluconate	5385.315	4101.406	17395.02	139880.9	4798.678	20287.11	3958.145	2345.201	2882.432	82621.53	2121.509	22695.54
dATP	11955.19	16061.94	11445.31	4208.882	5072.208	4405.625	9131.711	7859.837	7669.956	4544.56	6452.742	6419.944
dCTP	8357.337	7256.863	7570.496	1780.031	3225.506	2865.829	6526.781	3686.289	5373.104	2571.618	4609.773	3510.031
deoxycholate	30169.18	26195.1	32447.4	2897.377	33889.4	26136.43	27983.43	41518.7	31298.99	2377.542	32627.41	37121.04
dTTP	55178.68	58307.66	61598.73	16848.94	26354.35	27895.59	43754.77	29751.95	36514.01	17608.49	29710.01	33334.59
FAD	2774.614	3228.304	2920.41	2804.188	2202.875	2925.381	2207.43	1883.315	1904.986	3364.225	2349.601	2744.075
FGAR	10093.46	8839.798	9265.441	1000	1000	1000	3637.004	2736.109	3518.207	2029.74	1199.359	1187.304
FMN	2868.104	2228.427	1853.938	1981.415	3420.521	1137.819	1274.81	1050.3	1138.225	1530.854	2528.201	1948.264
folate	122249.3	113728.3	110272.7	144103.7	139585.6	110311.9	117967.4	118783.4	130526.9	127344.5	120927.9	124637.6
fructose-1-6-bisphosphate	119747.4	111922.4	102637.4	42537.11	40215.43	36559.31	77769.09	42903.61	64149.62	51071.03	51812.6	46725.5
fumarate	304826	273098.2	315684.5	214720.3	332727.8	297920	257680.1	224452.6	238082.1	161948.4	243257.2	235058.2
GDP	16311.89	6524.603	5283.97	16106.45	16257.33	13259.73	6421.285	2835.081	5679.076	10903.53	11825.63	8788.846
glucose-1-phosphate	11654	9537.741	10770.53	1924.297	3683.849	3597.452	6813.21	4835.387	7006.881	5082.016	5036.73	4727.23
glucose-6-phosphate	142936.3	156238.8	113090.6	126049.8	204029.6	162217.7	156783.7	125657.8	146841	107229.1	150329.9	143753
glutathione	104957.4	134636.5	124888	141460.8	52847.21	102715	119166.8	53885.14	36755.07	185027.7	81165.94	82964
glutathione disulfide	1582559	1747003	1427331	1463436	1536026	1394758	1590863	1525242	1541865	1434069	1479243	1464677
glutathione-S-sulfonate	21468.35	23800.76	21998.59	29320.3	27639.25	24005.14	24328.58	22756.02	29479.82	24312.6	23731.91	25764.59
glycerol-3-phosphate	237518.1	191306	245068.3	56406.52	47987.14	51717.5	81857.16	70747.51	96211.94	89422.91	67866.41	69261.2
GTP	79956.41	85247.37	72763.26	48237.64	97154.01	73497.7	72316.65	37307.3	49950.96	36448.82	80400.98	74764.09
guanosine	1000	1032.213	1000	3023.776	2918.847	2481.441	2029.704	2182.347	2728.636	2254.512	2775.749	2945.845
indole-3-carboxylate	15823.55	15185.35	12018.1	6265.773	7710.888	5772.621	9487.444	7871.632	7238.76	5365.923	6658.071	7189.206
inosine	1094.577	1000	1000	6325.236	7699.76	5976.49	3206.964	2703.936	3045.333	3942.576	5635.594	4864.844
isocitrate	49325.68	48716.51	56239.51	70993.34	55658.3	49049.16	37423.98	42313.34	34835.71	77602.15	54879.94	61692.18
kynurenine	1634.651	1596.916	1736.446	2395.523	1936.76	1531.205	1621.036	2148.003	1684.853	1719.795	1415.584	1589.715
lactate	10890810	9960221	9673662	10156140	10810970	9713311	10893460	9583204	10567000	9957258	10014650	10723180
malate	1345297	1306668	1374211	1049075	1496021	1320083	1236523	1023372	1099370	787225.7	1092492	1115221
N-acetyl-glucosamine-1/6-phosphate	8519.003	6215.34	6052.802	13577.76	8584.234	8738.14	8494.522	6428.363	8276.605	11568.77	7914.459	8857.171
N-acetyl-glutamate	127745.1	122536.9	124525.8	204077	140922.6	147188.4	140834.2	148042	148659.4	192566	144736.5	137419.8
N-Acetyl-L-alanine	20928.53	16693.16	22005.54	22686.91	19344.71	20502.51	28305.68	21261.41	19114.8	22933.55	20042.42	12034.23
N-carbamoyl-L-aspartate	71836.77	52390.68	85629.95	1570.204	1381.454	1702.688	18512.93	25271.12	25377.45	3505.445	2948.04	3973.615
NAD+	129065.6	120945.7	132491.7	121087.5	114792.4	119981.4	127175.7	113807	124705.4	119726.2	111927.5	116061.4
NADH	83442.8	92380.38	83831.49	74783.2	71261.95	72411.53	68997.55	66913.09	72357.82	68495.54	65017.97	63688.38
NADP+	10114.45	10354.66	9637.801	8955.948	10134.86	7997.963	6211.562	6471.44	6235.776	7346.09	7493.941	7736.463
Octulose-8/1-P	9460.349	7696.655	9416.642	7241.002	7740.681	7556.662	9356.425	6559.731	9151.323	7663.207	8112.028	7417.512
octulose-bisphosphate	3314.286	2975.421	2624.581	1158.12	1150.074	1082.935	1938.123	1132.734	1954.646	1302.899	1373.219	1332.606
pantothenate	1820544	1589920	1729170	1956498	1641838	1511552	1908789	1583818	2033464	1755453	1534896	1627679
pyroglutamate	12007770	12037900	11639610	9150373	12445880	11205470	12332970	11063540	11917040	9901959	11117630	11703510
pyruvate	50351.06	32226.59	54644.31	93021.34	78141.8	63011.23	65940.78	56501.71	62624.52	68475.44	62774.99	69164.64
riboflavin	4906.28	4146.085	4544.324	6457.912	5460.729	4545.806	4592.288	4270.75	4629.9	6349.601	5269.036	4931.559
ribose-phosphate	16065.1	12027.48	13188.55	7504.449	7496.271	7141.48	8930.604	5879.723	9845.605	8258.732	8589.491	6723.658
S-methyl-5-thioadenosine	3880.308	3835.24	3551.121	6309.387	5481.938	5114.411	5044.578	4171.184	5254.081	4415.961	4453.01	4876.613
sarcosine	76220.58	66256.88	71316.48	77940.15	69550.81	63530.78	82882.39	64778.37	83698.2	72407.71	63677.2	67066.06
sedoheptulose-1/7-phosphate	8498.731	7236.31	8314.295	8313.436	6358.16	6566.279	8223.928	6539.182	8869.652	8489.09	7718.256	6517.857
sedoheptulose-bisphosphate	8430.482	9062.658	8066.525	3920.415	4169.92	4263.852	6560.631	4048.085	5728.511	4415.362	5405.295	5059.192
succinate	122003.8	137233.4	130171.7	287631.9	145863.1	118839.4	119378.4	115573.3	103634.1	240653.8	140392.2	136972.4
UDP	31868.37	27557.94	24932.21	43249.25	33681.46	30472.21	22629.99	11827.12	18534.79	28214.69	22875.52	21554.23
UDP-D-glucose	685827.8	653221.3	669119.6	836789.8	613499.6	631531.2	521256.3	568938	580035.4	653554.7	564797.1	578121.8
UDP-D-glucuronate	808080.2	755589	826940.7	795479.9	631606	510646	629369.8	473835.5	511394.1	737139.7	556051.7	541732.7
UDP-N-acetyl-glucosamine	4477240	3862246	4418366	4480544	4005967	4340214	4294803	4627858	4709236	5082712	4406570	4700096
UMP	12426.19	13183.93	10784.97	16134.74	15637.46	18486.21	10478.42	8447.153	11363.71	11790.38	13368.07	13349.3
urate	10414.46	7683.372	7115.985	9392.796	12118.94	8060.5	13206.68	4896.116	11265.86	8169.134	11135.96	9268.956
uridine	1406.47	1000	1009.717	4741.688	3520.895	3975.612	2391.828	1485.899	2853.941	2902.916	3294.846	2896.383
UTP	658524.6	633130.7	621969.1	338761.7	418705.7	368396.4	424716.8	321632.1	349900.2	284919	330846.8	354947.4

metabolite_name	m/z	retention time (min)	Pubchem ID	Formula	SMILES
2-keto-isovalerate	115.0392	13.3	49	C5H8O3	CC(C)C(=O)C(=O)O
alpha-ketoglutarate	145.0135	13.5	51	C5H6O5	OC(=O)CCC(=O)C(O)=O
citrate	191.0194	14.2	311	C6H8O7	OC(=O)CC(O)(CC(O)=O)C(O)=O
3-phosphoglycerate	184.9852	13.8	724	C3H7O7P	C(C(C(=O)O)O)OP(=O)(O)O
glutathione	306.077	8	745	C10H17N3O6S	NC(CCC(O)=NC(CS)C(O)=NCC(O)=O)C(O)=O
pyruvate	87.00787	8.7	1060	C3H4O3	CC(=O)C(=O)O
sarcosine	88.03945	2.9	1088	C3H7NO2	CNCC(O)=O
succinate	117.0185	12.9	1110	C4H6O4	O=C(O)CCC(=O)O
urate	167.0205	7	1175	C5H4N4O3	O=C1NC2=C(N1)C(=O)NC(=O)N2
isocitrate	191.0194	15.3	1198	C6H8O7	C(C(C(C(=O)O)O)C(=O)O)C(=O)O
NADP+	742.0698	14.1	5886	C21H29N7O17P3+	NC(=O)C1=C[N+](=CC=C1)[C@@H]1O[C@H](COP([O-])(=O)OP(O)(=O)OC[C@H]2O[C@H]([C@H](OP(O)(O)=O)[C@@H]2O)N2C=NC3=C2N=CN=C3N)[C@@H](O)[C@H]1O
NAD+	662.1031	8.9	5893	C21H28N7O14P2+	C1=CC(=C[N+](=C1)[C@H]2[C@@H]([C@@H]([C@H](O2)COP(=O)(O)OP(=O)(O)OC[C@@H]3[C@H]([C@H]([C@@H](O3)N4C=NC5=C(N=CN=C54)N)O)O)O)O)C(=O)N
NADH	664.1188	14.2	439153	C21H29N7O14P2	NC(=O)C1=C[N+](=CC=C1)[C@@H]1O[C@H](COP([O-])(=O)OP(O)(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2O)N2C=NC3=C2N=CN=C3N)[C@@H](O)[C@H]1O
glucose-6-phosphate	259.0225	7.4	5958	C6H13O9P	C([C@@H]1[C@H]([C@@H]([C@H](C(O1)O)O)O)O)OP(=O)(O)O
inosine	267.0738	3.4	135398641	C10H12N4O5	OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)N1C=NC2=C(O)N=CN=C12
uridine	243.0622	2.7	6029	C9H12N2O6	OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)N1C=CC(=O)NC1=O
UMP	323.029	10.4	6030	C9H13N2O9P	O[C@H]1[C@@H](O)[C@@H](O[C@@H]1COP(O)(O)=O)N1C=CC(=O)NC1=O
UDP	402.9954	13.9	6031	C9H14N2O12P2	O[C@H]1[C@@H](O)[C@@H](O[C@@H]1COP(O)(=O)OP(O)(O)=O)N1C=CC(=O)NC1=O
folate	440.1329	14.3	135398658	C19H19N7O6	NC1=NC(=O)C2=NC(CNC3=CC=C(C=C3)C(=O)N[C@@H](CCC(O)=O)C(O)=O)=CN=C2N1
AMP	346.0561	12.1	6083	C10H14N5O7P	NC1=C2N=CN([C@@H]3O[C@H](COP(O)(O)=O)[C@@H](O)[C@H]3O)C2=NC=N1
CMP	322.0449	9.1	6131	C9H14N3O8P	NC1=NC(=O)N(C=C1)[C@@H]1O[C@H](COP(O)(O)=O)[C@@H](O)[C@H]1O
CDP	402.0112	13.7	6132	C9H15N3O11P2	NC1=NC(=O)N(C=C1)[C@@H]1O[C@H](COP(O)(=O)OP(O)(O)=O)[C@@H](O)[C@H]1O
UTP	482.9619	15.2	6133	C9H15N2O15P3	O[C@H]1[C@@H](O)[C@@H](O[C@@H]1COP(O)(=O)OP(O)(=O)OP(O)(O)=O)N1C=CC(=O)NC1=O
CTP	481.9779	15.1	6176	C9H16N3O14P3	NC1=NC(=O)N(C=C1)[C@@H]1O[C@H](COP(O)(=O)OP(O)(=O)OP(O)(O)=O)[C@@H](O)[C@H]1O
pantothenate	218.1032	11.4	6613	C9H17NO5	CC(C)(CO)[C@@H](O)C(=O)NCCC(O)=O
4-pyridoxic acid	182.0454	14.3	6723	C8H9NO4	CC1=NC=C(CO)C(C(O)=O)=C1O
guanosine	282.0846	3.4	135398635	C10H13N5O5	NC1=NC2=C(N=CN2[C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)C(=O)N1
GTP	521.9839	15.2	135398633	C10H16N5O14P3	NC1=NC2=C(N=CN2[C@@H]2O[C@H](COP(O)(=O)OP(O)(=O)OP(O)(O)=O)[C@@H](O)[C@H]2O)C(=O)N1
N-acetyl-glucosamine-1/6-phosphate	300.0493	7.8	7115	C18H14	CC(=O)N[C@@H]1[C@H]([C@@H]([C@H](OC1OP(=O)(O)O)CO)O)O
pyroglutamate	128.0344	7.4	7405	C5H7NO3	OC(=O)[C@@H]1CCC(=O)N1
UDP-D-glucose	565.0485	13.3	8629	C15H24N2O17P2	OC[C@H]1O[C@H](OP(O)(=O)OP(O)(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2O)N2C=CC(=O)NC2=O)[C@H](O)[C@@H](O)[C@@H]1O
GDP	442.0176	13.9	135398619	C10H15N5O11P2	NC1=NC(=O)C2=C(N1)N(C=N2)[C@@H]1O[C@H](COP(O)(=O)OP(O)(O)=O)[C@@H](O)[C@H]1O
fructose-1-6-bisphosphate	338.9891	14.1	10267	C6H14O12P2	O[C@H]1[C@H](O)[C@@](O)(COP(O)(O)=O)O[C@@H]1COP(O)(O)=O
D-gluconate	195.0505	5.3	10690	C6H12O7	OC[C@@H](O)[C@@H](O)[C@H](O)[C@@H](O)C(O)=O
dATP	489.994	15.5	15993	C10H16N5O12P3	NC1=NC=NC2=C1N=CN2[C@H]1C[C@H](O)[C@@H](COP(O)(=O)OP(O)(=O)OP(O)(O)=O)O1
ADP-D-glucose	588.0754	13.6	16500	C16H25N5O15P2	NC1=C2N=CN([C@@H]3O[C@H](COP(O)(=O)OP(O)(=O)O[C@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)[C@@H](O)[C@H]3O)C2=NC=N1
UDP-D-glucuronate	579.0279	15.2	17473	C15H22N2O18P2	O[C@@H]1[C@@H](COP(O)(=O)OP(O)(=O)O[C@H]2O[C@@H]([C@@H](O)[C@H](O)[C@H]2O)C(O)=O)O[C@H]([C@@H]1O)N1C=CC(=O)NC1=O
dTTP	480.9825	15.4	64968	C10H17N2O14P3	CC1=CN([C@H]2C[C@H](O)[C@@H](COP(O)(=O)OP(O)(=O)OP(O)(O)=O)O2)C(=O)NC1=O
dCTP	465.9829	15.1	65091	C9H16N3O13P3	NC1=NC(=O)N(C=C1)[C@H]1C[C@H](O)[C@@H](COP(O)(=O)OP(O)(=O)OP(O)(O)=O)O1
glutathione disulfide	611.1455	12.9	65359	C20H32N6O12S2	N[C@@H](CCC(=O)N[C@@H](CSSC[C@H](NC(=O)CC[C@H](N)C(O)=O)C(=O)NCC(O)=O)C(=O)NCC(O)=O)C(O)=O
glucose-1-phosphate	259.0227	8.3	65533	C6H13O9P	OC[C@H]1O[C@H](OP(O)(O)=O)[C@H](O)[C@@H](O)[C@@H]1O
indole-3-carboxylate	160.043	13.8	69867	C9H7NO2	OC(=O)C1=CNC2=CC=CC=C12
N-acetyl-glutamate	188.056	13.4	70914	C7H11NO5	CC(=O)N[C@@H](CCC(O)=O)C(O)=O
N-Acetyl-L-alanine	130.0503	8.4	76406	C5H9NO3	CC(=O)NCCC(O)=O
ribose-phosphate	229.0118	8	77982	C5H11O8P	C([C@H]([C@H]([C@H](C=O)O)O)O)OP(=O)(O)O
6-phospho-D-gluconate	275.0177	13.7	91493	C6H13O10P	O[C@H](COP(O)(O)=O)[C@@H](O)[C@H](O)[C@@H](O)C(O)=O
N-carbamoyl-L-aspartate	175.0355	13	93072	C5H8N2O5	NC(=O)N[C@@H](CC(O)=O)C(O)=O
lactate	89.02343	7.4	107689	C3H6O3	C[C@H](O)C(O)=O
CDP-ethanolamine	445.0536	6.8	123727	C11H20N4O11P2	NCCOP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)N1C=CC(N)=NC1=O
octulose-bisphosphate	399.0103	14.2	130470	C8H18O14P2	C([C@@H]([C@H]([C@H]([C@H]([C@@H](C(=O)COP(=O)(O)O)O)O)O)O)O)OP(=O)(O)O
kynurenine	207.0771	3.4	161166	C10H12N2O3	N[C@@H](CC(=O)C1=CC=CC=C1N)C(O)=O
sedoheptulose-bisphosphate	368.9997	14.2	164735	C7H16O13P2	C([C@H]([C@H]([C@H]([C@@H](C(=O)COP(=O)(O)O)O)O)O)O)OP(=O)(O)O
malate	133.0135	13.1	222656	C4H6O5	O[C@@H](CC(O)=O)C(O)=O
4-aminobutyrate	102.0551	5.3	223130	C5H11NO2	NCCCC(=O)O
glycerol-3-phosphate	171.0058	7.7	439162	C3H9O6P	C([C@H](COP(=O)(O)O)O)O
S-methyl-5-thioadenosine	296.0825	11.5	439176	C11H15N5O3S	CSC[C@H]1O[C@H]([C@H](O)[C@@H]1O)N1C=NC2=C1N=CN=C2N
2-hydroxy-2-methylbutanedioate	147.0291	13.1	441696	C5H8O5	CC(CC(=O)O)(C(=O)O)O
glutathione-S-sulfonate	386.0338	13.4	444104	C10H17N3O9S	C(CC(=O)N[C@@H](CS(=O)(=O)O)C(=O)NCC(=O)O)[C@@H](C(=O)O)N
acetyl-CoA	808.1203	16.1	444493	C23H38N7O17P3S	CC(=O)SCCNC(=O)CCNC(=O)[C@@H](C(C)(C)COP(=O)(O)OP(=O)(O)OC[C@@H]1[C@H]([C@H]([C@@H](O1)N2C=NC3=C2N=CN=C3N)O)OP(=O)(O)O)O
fumarate	115.0028	13.6	444972	C4H4O4	OC(=O)C=CC(O)=O
UDP-N-acetyl-glucosamine	606.0753	13.4	445675	C17H27N3O17P2	CC(=O)N[C@@H]1[C@@H](O)[C@H](O)[C@@H](CO)O[C@@H]1OP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)N1C=CC(=O)NC1=O
riboflavin	375.1313	12.3	493570	C17H20N4O6	CC1=C(C)C=C2N(C[C@H](O)[C@H](O)[C@H](O)CO)C3=NC(=O)NC(=O)C3=NC2=C1
aconitate	173.0087	14.2	643757	C6H6O6	OC(=O)CC(=CC(O)=O)C(O)=O
citraconic acid	129.0186	13.1	643798	C5H6O4	C/C(=C/C(=O)O)/C(=O)O
FAD	784.1512	15.4	643975	C27H33N9O15P2	CC1=CC2=C(C=C1C)N(C[C@H](O)[C@H](O)[C@H](O)COP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)N1C=NC3=C1N=CN=C3N)C1=NC(=O)NC(=O)C1=N2
FMN	455.0979	14.8	643976	C17H21N4O9P	CC1=CC2=C(C=C1C)N(C[C@H](O)[C@H](O)[C@H](O)COP(O)(O)=O)C1=NC(=O)NC(=O)C1=N2
deoxycholate	448.3074	18	3035026	C26H43NO5	C[C@H](CCC(=O)NCC(=O)O)[C@H]1CCC2[C@@]1([C@H](CC3C2CC[C@H]4[C@@]3(CC[C@H](C4)O)C)O)C
2-dehydro-D-gluconate	193.035	6.8	3035456	C6H10O7	C([C@H]([C@H]([C@@H](C(=O)C(=O)O)O)O)O)O
FGAR	313.0447	7.9	16048611	C8H15N2O9P	O[C@H]1[C@@H](O)[C@H](NC(=O)CNC=O)O[C@@H]1COP(O)(O)=O
Octulose-8/1-P	319.0439	8	90657269	C8H17O11P	C([C@H]([C@H]([C@H]([C@H]([C@@H](C(=O)CO)O)O)O)O)O)OP(=O)(O)O
sedoheptulose-1/7-phosphate	289.0334	8.3	92042786	C7H15O10P	OC[C@]1(O)O[C@H](COP(O)(O)=O)[C@@H](O)[C@@H](O)[C@@H]1O