DG(21:0/21:0/0:0) (CHEBI:169846)

CHEBI:169846 - DG(21:0/21:0/0:0)

Formula	C45H88O5
Net Charge	0
Average Mass	709.194
Monoisotopic Mass	708.66318
SMILES	CCCCCCCCCCCCCCCCCCCCC(=O)OC[C@H](CO)OC(=O)CCCCCCCCCCCCCCCCCCCC
InChI	InChI=1S/C45H88O5/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-37-39-44(47)49-42-43(41-46)50-45(48)40-38-36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h43,46H,3-42H2,1-2H3/t43-/m0/s1
InChIKey	PALXRFBPSNIFEK-QLKFWGTOSA-N

Species of Metabolite	Component	Source	Comments
Malus domestica (ncbitaxon:3750)	exocarp (BTO:0000733)	MetaboLights (MTBLS2384)	Strain: Malus x domestica Borkh. cv. Ruixue

Roles Classification

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

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

ChEBI Ontology

Outgoing Relation(s)
	DG(21:0/21:0/0:0) (CHEBI:169846) is a 1,2-diglyceride (CHEBI:49172)

IUPAC Name
[(2S)-2-henicosanoyloxy-3-hydroxypropyl] henicosanoate