DG(20:1n9/0:0/18:3n6) (CHEBI:171231)

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CHEBI:171231 - DG(20:1n9/0:0/18:3n6)

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ChEBI ID	CHEBI:171231
ChEBI Name	DG(20:1n9/0:0/18:3n6)
Stars
Submitter	MetaboLights
Downloads	Molfile

Formula	C41H72O5
Net Charge	0
Average Mass	645.022
Monoisotopic Mass	644.53798
SMILES	CCCCC/C=C\C/C=C\C/C=C\CCCCC(=O)OC[C@H](O)COC(=O)CCCCCCCCC/C=C\CCCCCCCC
InChI	InChI=1S/C41H72O5/c1-3-5-7-9-11-13-15-17-19-20-22-24-26-28-30-32-34-36-41(44)46-38-39(42)37-45-40(43)35-33-31-29-27-25-23-21-18-16-14-12-10-8-6-4-2/h12,14,17-19,21,25,27,39,42H,3-11,13,15-16,20,22-24,26,28-38H2,1-2H3/b14-12-,19-17-,21-18-,27-25-/t39-/m0/s1
InChIKey	PRECPECIPVXFQH-JHYVJXQESA-N

Species of Metabolite	Component	Source	Comments
Mus musculus (ncbitaxon:10090)	Hepa-RG cell (BTO:0005736)	MetaboLights (MTBLS78)	Strain: C57BL/6J [EFO:0000606]
Homo sapiens (ncbitaxon:9606)
	Hepa-RG cell (BTO:0005736)	MetaboLights (MTBLS78)
	HeLa cell;NIH-3T3 cell (BTO:0000944)	MetaboLights (MTBLS78)
	NIH-3T3 cell (BTO:0000944)	MetaboLights (MTBLS78)
	HeLa cell (BTO:0000567)	MetaboLights (MTBLS78)

Roles Classification

Biological Roles:

human metabolite Any mammalian metabolite produced during a metabolic reaction in humans (Homo sapiens).

Saccharomyces cerevisiae metabolite Any fungal metabolite produced during a metabolic reaction in Baker's yeast (Saccharomyces cerevisiae ).

ChEBI Ontology

Outgoing Relation(s)
	DG(20:1n9/0:0/18:3n6) (CHEBI:171231) is a 1,3-diglyceride (CHEBI:47777)

IUPAC Name
[(2R)-2-hydroxy-3-[(6Z,9Z,12Z)-octadeca-6,9,12-trienoyl]oxypropyl] (Z)-icos-11-enoate

Manual Xrefs	Databases
HMDB0056221	HMDB
74854572	ChemSpider