#METABOLOMICS WORKBENCH ppjutur_20200608_064902_mwtab.txt DATATRACK_ID:2049 STUDY_ID:ST001395 ANALYSIS_ID:AN002334 PROJECT_ID:000000
VERSION             	1
CREATED_ON             	June 8, 2020, 2:03 pm
#PROJECT
PR:PROJECT_TITLE                 	Carbon Partitioning Metabolomic Studies
PR:PROJECT_TYPE                  	MS Qualitative Analysis
PR:PROJECT_SUMMARY               	Qualitative metabolomic studies in response to very-low CO2 and high CO2 in
PR:PROJECT_SUMMARY               	Microchloropsis gaditana
PR:INSTITUTE                     	International Centre for Genetic Engineering and Biotechnology
PR:DEPARTMENT                    	Integrative Biology
PR:LABORATORY                    	Omics of Algae
PR:LAST_NAME                     	Jutur
PR:FIRST_NAME                    	Pannaga Pavan
PR:ADDRESS                       	2nd Floor, New Building, ICGEB, Aruna Asaf Ali Marg, New Delhi - 110067
PR:EMAIL                         	jppavan@icgeb.res.in
PR:PHONE                         	+91 11 26741358
PR:PROJECT_COMMENTS              	http://www.icgeb.res.in/
#STUDY
ST:STUDY_TITLE                   	Time-course experiment of Microchloropsis gaditana cells supplemented with CO2
ST:STUDY_TITLE                   	(part-II)
ST:STUDY_TYPE                    	Time-course experiment
ST:STUDY_SUMMARY                 	Experiments were conducted with Microchloropsis gaditana supplemented with
ST:STUDY_SUMMARY                 	very-low CO2 and high CO2. Sampling was done on the following time points: Day
ST:STUDY_SUMMARY                 	3, 6 and 9.
ST:INSTITUTE                     	International Centre for Genetic Engineering and Biotechnology
ST:DEPARTMENT                    	Integrative Biology
ST:LABORATORY                    	Omics of Algae
ST:LAST_NAME                     	Jutur
ST:FIRST_NAME                    	Pannaga Pavan
ST:ADDRESS                       	2nd Floor, New Building, ICGEB, Aruna Asaf Ali Marg, New Delhi - 110067
ST:EMAIL                         	jppavan@icgeb.res.in
ST:PHONE                         	+91 11 26741358
ST:STUDY_COMMENTS                	Former name of species: Nannochloropsis gaditana Lubián
#SUBJECT
SU:SUBJECT_TYPE                  	Other
SU:SUBJECT_SPECIES               	Nannochloropsis gaditana
SU:TAXONOMY_ID                   	72520
SU:GENOTYPE_STRAIN               	NIES 2587
#SUBJECT_SAMPLE_FACTORS:         	SUBJECT(optional)[tab]SAMPLE[tab]FACTORS(NAME:VALUE pairs separated by |)[tab]Raw file names and additional sample data
SUBJECT_SAMPLE_FACTORS           	CO2 Suppl (VLC)	VLC3_1	Condition:Control	CO2 Concentration (ppm)=300; Sample Collection (in Days)=3; RAW_FILE_NAME=VLC3_1.mzData.xml
SUBJECT_SAMPLE_FACTORS           	CO2 Suppl (VLC)	VLC3_2	Condition:Control	CO2 Concentration (ppm)=300; Sample Collection (in Days)=3; RAW_FILE_NAME=VLC3_2.mzData.xml
SUBJECT_SAMPLE_FACTORS           	CO2 Suppl (VLC)	VLC3_3	Condition:Control	CO2 Concentration (ppm)=300; Sample Collection (in Days)=3; RAW_FILE_NAME=VLC3_3.mzData.xml
SUBJECT_SAMPLE_FACTORS           	CO2 Suppl (VLC)	VLC6_1	Condition:Control	CO2 Concentration (ppm)=300; Sample Collection (in Days)=6; RAW_FILE_NAME=VLC6_1.mzData.xml
SUBJECT_SAMPLE_FACTORS           	CO2 Suppl (VLC)	VLC6_2	Condition:Control	CO2 Concentration (ppm)=300; Sample Collection (in Days)=6; RAW_FILE_NAME=VLC6_2.mzData.xml
SUBJECT_SAMPLE_FACTORS           	CO2 Suppl (VLC)	VLC6_3	Condition:Control	CO2 Concentration (ppm)=300; Sample Collection (in Days)=6; RAW_FILE_NAME=VLC6_3.mzData.xml
SUBJECT_SAMPLE_FACTORS           	CO2 Suppl (VLC)	VLC9_1	Condition:Control	CO2 Concentration (ppm)=300; Sample Collection (in Days)=9; RAW_FILE_NAME=VLC9_1.mzData.xml
SUBJECT_SAMPLE_FACTORS           	CO2 Suppl (VLC)	VLC9_2	Condition:Control	CO2 Concentration (ppm)=300; Sample Collection (in Days)=9; RAW_FILE_NAME=VLC9_2.mzData.xml
SUBJECT_SAMPLE_FACTORS           	CO2 Suppl (VLC)	VLC9_3	Condition:Control	CO2 Concentration (ppm)=300; Sample Collection (in Days)=9; RAW_FILE_NAME=VLC9_3.mzData.xml
SUBJECT_SAMPLE_FACTORS           	CO2 Suppl (HC)	HC3_1	Condition:Treatment	CO2 Concentration (ppm)=30000; Sample Collection (in Days)=3; RAW_FILE_NAME=HC3_1.mzData.xml
SUBJECT_SAMPLE_FACTORS           	CO2 Suppl (HC)	HC3_2	Condition:Treatment	CO2 Concentration (ppm)=30000; Sample Collection (in Days)=3; RAW_FILE_NAME=HC3_2.mzData.xml
SUBJECT_SAMPLE_FACTORS           	CO2 Suppl (HC)	HC3_3	Condition:Treatment	CO2 Concentration (ppm)=30000; Sample Collection (in Days)=3; RAW_FILE_NAME=HC3_3.mzData.xml
SUBJECT_SAMPLE_FACTORS           	CO2 Suppl (HC)	HC6_1	Condition:Treatment	CO2 Concentration (ppm)=30000; Sample Collection (in Days)=6; RAW_FILE_NAME=HC6_1.mzData.xml
SUBJECT_SAMPLE_FACTORS           	CO2 Suppl (HC)	HC6_2	Condition:Treatment	CO2 Concentration (ppm)=30000; Sample Collection (in Days)=6; RAW_FILE_NAME=HC6_2.mzData.xml
SUBJECT_SAMPLE_FACTORS           	CO2 Suppl (HC)	HC6_3	Condition:Treatment	CO2 Concentration (ppm)=30000; Sample Collection (in Days)=6; RAW_FILE_NAME=HC6_3.mzData.xml
SUBJECT_SAMPLE_FACTORS           	CO2 Suppl (HC)	HC9_1	Condition:Treatment	CO2 Concentration (ppm)=30000; Sample Collection (in Days)=9; RAW_FILE_NAME=HC9_1.mzData.xml
SUBJECT_SAMPLE_FACTORS           	CO2 Suppl (HC)	HC9_2	Condition:Treatment	CO2 Concentration (ppm)=30000; Sample Collection (in Days)=9; RAW_FILE_NAME=HC9_2.mzData.xml
SUBJECT_SAMPLE_FACTORS           	CO2 Suppl (HC)	HC9_3	Condition:Treatment	CO2 Concentration (ppm)=30000; Sample Collection (in Days)=9; RAW_FILE_NAME=HC9_3.mzData.xml
#COLLECTION
CO:COLLECTION_SUMMARY            	Marine microalgae Microchloropsis gaditana NIES 2587 is procured from Microbial
CO:COLLECTION_SUMMARY            	Culture Collection, National Institute for Environmental Studies (NIES),
CO:COLLECTION_SUMMARY            	Tsukuba, Japan. The strain was grown in minimal medium F/2 (Guillard and Ryther,
CO:COLLECTION_SUMMARY            	1962) under a light regime of 16:8 h and an illumination of 150 µmol m−2
CO:COLLECTION_SUMMARY            	s−1 photosynthetically active radiation (PAR) in a multi-cultivator MC 1000-OD
CO:COLLECTION_SUMMARY            	(Photon Systems Instruments, Czech Republic) with a flow rate of 800 mL min-1
CO:COLLECTION_SUMMARY            	with continuous bubbling of air at 24 °C.
CO:SAMPLE_TYPE                   	Algae
#TREATMENT
TR:TREATMENT_SUMMARY             	Microchloropsis gaditana cells were grown in a Multicultivator in the presence
TR:TREATMENT_SUMMARY             	of very-low CO2 (300 ppm) and high CO2 (30,000 ppm) for 9 days with an
TR:TREATMENT_SUMMARY             	illumination intensity of 150 uE.
TR:TREATMENT_COMPOUND            	CO2
#SAMPLEPREP
SP:SAMPLEPREP_SUMMARY            	Quenched cells were resuspended in 1 mL of ice-cold
SP:SAMPLEPREP_SUMMARY            	methanol/ethanol/chloroform(2:6:2), followed by sonication of resuspended cells
SP:SAMPLEPREP_SUMMARY            	in sonication bath for 15 min. Later, these samples were centrifuged at
SP:SAMPLEPREP_SUMMARY            	10,000×g for 15 min at 4 °C to get rid of cell debris. The supernatant was
SP:SAMPLEPREP_SUMMARY            	filtered using a 0.2-µm filter. One hundred microlitres of supernatant was
SP:SAMPLEPREP_SUMMARY            	taken and dried under nitrogen stream. The dried leftover was dissolved in 10
SP:SAMPLEPREP_SUMMARY            	µL of freshly prepared methoxyamine hydrochloride solution (40 mg mL−1 in
SP:SAMPLEPREP_SUMMARY            	pyridine) and incubated at 30 °C for 90 min with shaking. To the above
SP:SAMPLEPREP_SUMMARY            	solution, 90 µL of N-methyl-N-(trimethylsilyl)trifluoroacetamide was added and
SP:SAMPLEPREP_SUMMARY            	incubated at 37 °C for 30 min. The samples were centrifuged at 14,000×g for 3
SP:SAMPLEPREP_SUMMARY            	min, and the supernatant was taken for the GC-MS/MS analysis.
#CHROMATOGRAPHY
CH:CHROMATOGRAPHY_SUMMARY        	GC-triple quadrupole analysis was performed on an HP-5 gas chromatograph with
CH:CHROMATOGRAPHY_SUMMARY        	standard liners containing glass wool in split mode (1:5) at 250°C injector
CH:CHROMATOGRAPHY_SUMMARY        	temperature. The GC was operated at constant flow of 1 ml/min helium on a 30-m,
CH:CHROMATOGRAPHY_SUMMARY        	0.25-mm i.d., 0.25-μm HP-5 column, a start temperature of 60°C, 3 min
CH:CHROMATOGRAPHY_SUMMARY        	isothermal, temperature ramping by 5°C/min to 180°C, 3 min isothermal and
CH:CHROMATOGRAPHY_SUMMARY        	finally temperature ramping of 10°C/min to 310°C.
CH:CHROMATOGRAPHY_TYPE           	GC
CH:INSTRUMENT_NAME               	Agilent 7890A
CH:COLUMN_NAME                   	Agilent HP5-MS (30m x 0.25mm, 0.25 um)
#ANALYSIS
AN:ANALYSIS_TYPE                 	MS
#MS
MS:INSTRUMENT_NAME               	Agilent 7890A
MS:INSTRUMENT_TYPE               	Triple quadrupole
MS:MS_TYPE                       	ESI
MS:ION_MODE                      	POSITIVE
MS:MS_COMMENTS                   	NA
#MS_METABOLITE_DATA
MS_METABOLITE_DATA:UNITS	area
MS_METABOLITE_DATA_START
Samples	VLC3_1	VLC3_2	VLC3_3	VLC6_1	VLC6_2	VLC6_3	VLC9_1	VLC9_2	VLC9_3	HC3_1	HC3_2	HC3_3	HC6_1	HC6_2	HC6_3	HC9_1	HC9_2	HC9_3
Factors	Condition:Control	Condition:Control	Condition:Control	Condition:Control	Condition:Control	Condition:Control	Condition:Control	Condition:Control	Condition:Control	Condition:Treatment	Condition:Treatment	Condition:Treatment	Condition:Treatment	Condition:Treatment	Condition:Treatment	Condition:Treatment	Condition:Treatment	Condition:Treatment
L-Alanine	2753288	397518073	463671982	20836730	511151051	502799787	3351986	407470468	159377936	579626706	470776831	162744204	463770344	131556081	25517302	575652579	490353197	134619103
L-Valine	247281	1162220	865483	509398	892684	309101	482198	1013851	892684	7903942	5753547	5831940	4211049	1031161	37037092	4902605	120332695	4787478
L-Leucine	415432	519290	30583922	408013	32672386	14432420	1013851	17591260	36580393	73915682	248764	1026215	984178	39289564	37724634	734424	952031	912466
L-Proline	17650266	7024013	6960593	45604945	7433484	8930809	390704	5712210	5532816	10655547	92385092	110144060	38425474	32313917	46346358	290308	7497774	6785216
L-Glycine	2472808	20072689	489616	1013851	11389664	12124745	268052	14244083	19794461	29441231	29632577	640457	22807062	17061105	472554	10394900	7989688	1038579
D-Glucose	791299	70334988	64391483	3514207	31721267	27480324	111205185	10553897	119454306	4510137	108617246	34727579	108692545	90827767	20813964	61453390	124616636	289319
D-Fructose	30997537	4002057	4007817	28132817	6943481	7295269	56812249	8602125	8583202	19201343	662713	4593325	10506952	5549355	6016150	12147522	5251433	4433393
D-Galactose	57056472	895156	6902667	60350550	17787198	46619778	63585768	867956	389336062	32349880	34117518	41732024	9090503	46807653	37422734	18691990	46427926	42663462
Sucrose	80065419	152026803	137027785	633039	149717206	151477086	818499	339808912	50681873	230719527	357977789	337778824	492457431	270245906	321050361	201253202	313809806	537531704
Maltose	1142437	27117117	30641415	887738	40399339	12943047	3047268	50846468	276460	11886433	496045	36785606	62410146	10927643	27588430	34804645	892931	618944
Acetate	459942	340612534	238435536	98170298	290979292	299959291	165544698	133819150	310804654	279277280	429419133	397898955	360086439	6319781	366903435	315481062	316633483	459021668
Succinate	562317	5564816	5264317	817263	7077764	7844860	843475	6791194	63918538	8718765	284373	468844	12365230	10282975	11206012	16701923	12997311	12591608
Hydroxybutyric acid	419883	834573	748272	6341295	991596	272009	7276647	101385	741842	546243	269536	279477	562564	645403	484670	769167	647876	568251
Ethanolamine	13839769	305639	747184	15097673	1018797	865483	9469512	1024732	1063307	484670	830863	27596264	844464	820972	16786652	270031	1118698	7768227
Glycerol	37745171	11266765	13985464	48245716	9133081	9150595	27783976	47700205	15507622	120890397	29364287	170490880	20132327	47343959	97529308	32920291	20575932	60954283
GABA	17661471	6334984	9436939	19692658	16026211	9953470	17465268	3984242	3725071	6450004	544018	746046	498938	294264	334076	520378	779924	991497
Sorbitol	2982958	381060	794760	4496696	279180	286054	8828040	507173	526708	103857936	568696	791422	771263	878376	907397	989927	1018302	1026799
Palmitic acid	10859096	37432927	40514065	16000365	59722938	68384799	21745223	74710099	82317862	81145283	130234348	124348552	81801514	131159576	105003155	104979991	101549711	119374719
α-Linolenic acid	75525799	50484092	54123384	54381397	8963159	27201	80618719	78468477	87555760	115610118	864300	304593	136763408	77144731	127703	40059	137657	126974
Stearic acid	74184	124233227	117732288	65752031	132281886	104861472	4673910	148767196	146264475	158934022	205514709	120862491	116623814	148786498	133786666	180962252	155807161	137304156
Phytol	10832355	11882085	18499460	15859577	6696987	5322095	15413254	11335625	12839125	29012294	26020971	33129964	14294795	20439641	17365260	5661982	7361065	5430839
D-Trehalose	370921	44664115	123640	606952	298620	754206	22834321	779326	204505322	35203	150888	16900719	11269126	5127003	14847059	26111425	12600954	85216
Ergostene	123640	45209234	45681707	303476	25976307	4264753	31294	58573538	61983235	52700797	44615152	54867875	53373943	8283910	44928389	37388836	34945821	36385912
L-Threonine	4178041	378738	887121	36417	4077081	298620	133044	62152	158293	127703	195439	35689	171160	116049	195924	190826	88615	29975
Myo-inositol	9468261	15274281	14168063	28337395	21632057	23022237	17974911	29250536	30906940	49483976	32319207	31433050	36171336	24925974	24608049	44859307	27824661	28460483
Hexadecanedioic acid	21698314	158779	132558	110708	79147	151738	35932	204179	158779	102235	88712	190340	110708	238896	26949	53897	80846	107795
α-Tocopherol	560824	5032953	5208350	82837	4950401	4943606	204179	7428732	7425231	6970529	8821285	4204694	4935126	10375481	7796777	6336534	6069450	5705664
Oxalic acid	325569	13754225	13833269	104687	12587063	20260583	101482	20537743	35045199	31945335	13092828	14393114	35652566	18528458	28249100	48777761	22091164	147217750
Arachidic acid	757476	37534	60210	52028	88615	35203	35932	4355973	5047412	5421950	8294506	9163408	5984536	9999025	14933531	13081252	14497315	23639729
Propionic acid	432150	39937	23186447	27750	130131	69615083	116778	124304	46209969	33191955	206849	14670114	68046825	3787	42667672	65076328	110708	191554
Linoleic acid	211462	32168	86430	51737	154166	29862	11653	30348	121390	29862	62637	109980	29862	158779	58683723	24931633	43215	30459
MS_METABOLITE_DATA_END
#METABOLITES
METABOLITES_START
metabolite_name	quantified m/z	PubChem ID	KEGG ID	database_identifier	chemical_formula	smiles	inchi	HMDB	InChIKey
L-Alanine	44.1	5950	C00041	CHEBI:16977	C3H7NO2	CC(C(=O)O)N	InChI=1S/C3H7NO2/c1-2(4)3(5)6/h2H,4H2,1H3,(H,5,6)/t2-/m0/s1	HMDB0000161	QNAYBMKLOCPYGJ-REOHCLBHSA-N
L-Valine	130	6287	C00183	CHEBI:16414	C5H11NO2	CC(C)C(C(=O)O)N	InChI=1S/C5H11NO2/c1-3(2)4(6)5(7)8/h3-4H,6H2,1-2H3,(H,7,8)/t4-/m0/s1	HMDB0000883	KZSNJWFQEVHDMF-BYPYZUCNSA-N
L-Leucine	107.07	6106	C00123	CHEBI:15603	C6H13NO2	CC(C)CC(C(=O)O)N	InChI=1S/C6H13NO2/c1-4(2)3-5(7)6(8)9/h4-5H,3,7H2,1-2H3,(H,8,9)/t5-/m0/s1	HMDB0000687	ROHFNLRQFUQHCH-YFKPBYRVSA-N
L-Proline	70	145742	C00148	CHEBI:17203	C5H9NO2	C1CC(NC1)C(=O)O	InChI=1S/C5H9NO2/c7-5(8)4-2-1-3-6-4/h4,6H,1-3H2,(H,7,8)/t4-/m0/s1	HMDB0000162	ONIBWKKTOPOVIA-BYPYZUCNSA-N
L-Glycine	174	750	C00037	CHEBI:15428	C2H5NO2	C(C(=O)O)N	InChI=1S/C2H5NO2/c3-1-2(4)5/h1,3H2,(H,4,5)	HMDB0000123	DHMQDGOQFOQNFH-UHFFFAOYSA-N
D-Glucose	319	5793	C00031	CHEBI:17634	C6H12O6	C(C1C(C(C(C(O1)O)O)O)O)O	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	HMDB0000122	WQZGKKKJIJFFOK-GASJEMHNSA-N
D-Fructose	217	439709	C02336	CHEBI:15824	C6H12O6	C1C(C(C(C(O1)(CO)O)O)O)O	InChI=1S/C6H12O6/c7-2-6(11)5(10)4(9)3(8)1-12-6/h3-5,7-11H,1-2H2/t3-,4-,5+,6?/m1/s1	HMDB0000660	LKDRXBCSQODPBY-VRPWFDPXSA-N
D-Galactose	319	439357	C00984	CHEBI:12936	C6H12O6	C(C1C(C(C(C(O1)O)O)O)O)O	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	HMDB0000143	WQZGKKKJIJFFOK-SVZMEOIVSA-N
Sucrose				CHEBI:17992	C12H22O11	C(C1C(C(C(C(O1)OC2(C(C(C(O2)CO)O)O)CO)O)O)O)O	InChI=1S/C12H22O11/c13-1-4-6(16)8(18)9(19)11(21-4)23-12(3-15)10(20)7(17)5(2-14)22-12/h4-11,13-20H,1-3H2/t4-,5-,6-,7-,8+,9-,10+,11-,12+/m1/s1	HMDB0000258	CZMRCDWAGMRECN-UGDNZRGBSA-N
Maltose	361	10991489	C00208	CHEBI:17306	C12H22O11	C(C1C(C(C(C(O1)OC2C(OC(C(C2O)O)O)CO)O)O)O)O	InChI=1S/C12H22O11/c13-1-3-5(15)6(16)9(19)12(22-3)23-10-4(2-14)21-11(20)8(18)7(10)17/h3-20H,1-2H2/t3-,4-,5-,6+,7-,8-,9-,10-,11?,12-/m1/s1	HMDB0000163	GUBGYTABKSRVRQ-ASMJPISFSA-N
Acetate	146.9	176	C00033	CHEBI:30089	 C2H3O2-	CC(=O)[O-]	InChI=1S/C2H4O2/c1-2(3)4/h1H3,(H,3,4)/p-1	HMDB0000042	QTBSBXVTEAMEQO-UHFFFAOYSA-M
Succinate	70.04	1110	C00042	CHEBI:26806	C4H6O4	C(CC(=O)O)C(=O)O	InChI=1S/C4H6O4/c5-3(6)1-2-4(7)8/h1-2H2,(H,5,6)(H,7,8)/p-2	HMDB0000254	KDYFGRWQOYBRFD-UHFFFAOYSA-N
Hydroxybutyric acid	146.9	10413	C00989	CHEBI:24684	C4H8O3	CCC(C(=O)O)O	InChI=1S/C4H8O3/c1-2-3(5)4(6)7/h3,5H,2H2,1H3,(H,6,7)	HMDB0000710	AFENDNXGAFYKQO-UHFFFAOYSA-N
Ethanolamine	174	700	C00189	CHEBI:16000	C2H7NO	C(CO)N	InChI=1S/C2H7NO/c3-1-2-4/h4H,1-3H2	HMDB0000149	HZAXFHJVJLSVMW-UHFFFAOYSA-N
Glycerol	146.9	753	C00116	CHEBI:17754	C3H8O3	C(C(CO)O)O	InChI=1S/C3H8O3/c4-1-3(6)2-5/h3-6H,1-2H2	HMDB0000131	PEDCQBHIVMGVHV-UHFFFAOYSA-N
GABA	173.94	119	C00334	CHEBI:16865	C4H9NO2	C(CC(=O)O)CN	InChI=1S/C4H9NO2/c5-3-1-2-4(6)7/h1-3,5H2,(H,6,7)	HMDB0000112	BTCSSZJGUNDROE-UHFFFAOYSA-N
Sorbitol	319	5780	C00794	CHEBI:138264	C6H14O6	C(C(C(C(C(CO)O)O)O)O)O	InChI=1S/C6H14O6/c7-1-3(9)5(11)6(12)4(10)2-8/h3-12H,1-2H2/t3-,4+,5-,6+/i1+1,2+1,3+1,4+1,5+1,6+1	HMDB0000247	FBPFZTCFMRRESA-JGWLITMVSA-N
Palmitic acid	313	985	C00249	CHEBI:15756	C16H32O2	CCCCCCCCCCCCCCCC(=O)O	InChI=1S/C16H32O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16(17)18/h2-15H2,1H3,(H,17,18)	HMDB0000220	IPCSVZSSVZVIGE-UHFFFAOYSA-N
α-Linolenic acid	75	5950	C00041	CHEBI:27432	C18H30O2	CCC=CCC=CCC=CCCCCCCCC(=O)O	InChI=1S/C18H30O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h3-4,6-7,9-10H,2,5,8,11-17H2,1H3,(H,19,20)/b4-3-,7-6-,10-9-	HMDB0000161	ZGXJTSGNIOSYLO-UHFFFAOYSA-N
Stearic acid	341	5281	C01530	CHEBI:28842	CH3(CH2)16COOH	CCCCCCCCCCCCCCCCCC(=O)O	InChI=1S/C18H36O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h2-17H2,1H3,(H,19,20)	HMDB0000827	QIQXTHQIDYTFRH-UHFFFAOYSA-N
Phytol	95	5280435	C01389	CHEBI:17327	C12H22O11	C(C1C(C(C(C(O1)OC2C(C(C(C(O2)CO)O)O)O)O)O)O)O	InChI=1S/C20H40O/c1-17(2)9-6-10-18(3)11-7-12-19(4)13-8-14-20(5)15-16-21/h15,17-19,21H,6-14,16H2,1-5H3/b20-15+/t18-,19-/m1/s1	HMDB0002019	BOTWFXYSPFMFNR-PYDDKJGSSA-N
D-Trehalose	289			CHEBI:27082	C12H22O11	C(C1C(C(C(C(O1)OC2C(C(C(C(O2)CO)O)O)O)O)O)O)O	InChI=1S/C12H22O11/c13-1-3-5(15)7(17)9(19)11(21-3)23-12-10(20)8(18)6(16)4(2-14)22-12/h3-20H,1-2H2/t3-,4-,5-,6-,7+,8+,9-,10-,11?,12?/m1/s1	NA	HDTRYLNUVZCQOY-LIZSDCNHSA-N
Ergostene	400.2			CHEBI:70532	C28H48	CC(CCC(C)C(=C)C)C1CCC2C1(CCC3C2CCC4C3(CCCC4)C)C	InChI=1S/C28H48O4/c1-16(2)17(3)7-12-28(6,32)25-23(31)15-21-24-20(9-11-27(21,25)5)26(4)10-8-19(29)13-18(26)14-22(24)30/h14,16-17,19-25,29-32H,7-13,15H2,1-6H3/t17-,19+,20+,21+,22-,23+,24-,25+,26+,27+,28+/m1/s1	NA	UZBSAVZYILSDDH-ADGVWNIHSA-N
L-Threonine	73	6288	C00188	CHEBI:16857	C4H9NO3	CC(C(C(=O)O)N)O	InChI=1S/C4H9NO3/c1-2(6)3(5)4(7)8/h2-3,6H,5H2,1H3,(H,7,8)/t2-,3+/m1/s1	HMDB0000167	AYFVYJQAPQTCCC-GBXIJSLDSA-N
Myo-inositol	304.9		C00137	CHEBI:17268	C6H12O6	C1(C(C(C(C(C1O)O)O)O)O)O	InChI=1S/C6H12O6/c7-1-2(8)4(10)6(12)5(11)3(1)9/h1-12H/t1-,2-,3-,4+,5-,6-	HMDB0000211	CDAISMWEOUEBRE-UHFFFAOYSA-N
Hexadecanedioic acid	98	10459	C19615	CHEBI:73722	C16H30O4	C(CCCCCCCC(=O)O)CCCCCCC(=O)O	InChI=1S/C16H30O4/c17-15(18)13-11-9-7-5-3-1-2-4-6-8-10-12-14-16(19)20/h1-14H2,(H,17,18)(H,19,20)	HMDB0000672	QQHJDPROMQRDLA-UHFFFAOYSA-N
α-Tocopherol	502.1	14985	C02477	CHEBI:22470	C29H50O2	CC1=C(C2=C(CCC(O2)(C)CCCC(C)CCCC(C)CCCC(C)C)C(=C1O)C)C	InChI=1S/C29H50O2/c1-20(2)12-9-13-21(3)14-10-15-22(4)16-11-18-29(8)19-17-26-25(7)27(30)23(5)24(6)28(26)31-29/h20-22,30H,9-19H2,1-8H3/t21-,22-,29-/m1/s1	HMDB0001893	GVJHHUAWPYXKBD-IEOSBIPESA-N
Oxalic acid	32.1	971	C00209	CHEBI:16995	C2H2O4	C(=O)(C(=O)O)O	InChI=1S/C2H2O4/c3-1(4)2(5)6/h(H,3,4)(H,5,6)	HMDB0002329	MUBZPKHOEPUJKR-UHFFFAOYSA-N
Arachidic acid	369	10467	C06425	CHEBI:28822	C20H40O2	CCCCCCCCCCCCCCCCCCCC(=O)O	InChI=1S/C20H40O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20(21)22/h2-19H2,1H3,(H,21,22)	HMDB0002212	VKOBVWXKNCXXDE-UHFFFAOYSA-N
Propionic acid	110	1032	C00163	CHEBI:30768	C3H6O2	CCC(=O)O	InChI=1S/C3H6O2/c1-2-3(4)5/h2H2,1H3,(H,4,5)	HMDB0000237	XBDQKXXYIPTUBI-UHFFFAOYSA-N
Linoleic acid	117	5280450	C01595	CHEBI:17351	C18H32O2	CCCCC/C=CC/C=CCCCCCCCC(=O)O	InChI=1S/C18H32O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h6-7,9-10H,2-5,8,11-17H2,1H3,(H,19,20)/b7-6-,10-9-	HMDB0000673	OYHQOLUKZRVURQ-HZJYTTRNSA-N
METABOLITES_END
#END