CHEBI:171916 - 9,12,15-Octadecatrienoic acid 1-[(phosphonoxy)methyl]-1,2-ethanediyl ester

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ChEBI Name 9,12,15-Octadecatrienoic acid 1-[(phosphonoxy)methyl]-1,2-ethanediyl ester
ChEBI ID CHEBI:171916
Stars This entity has been manually annotated by a third party.
Submitter MetaboLights
Supplier Information
Download Molfile XML SDF
Formula C39H65O8P
Net Charge 0
Average Mass 692.915
Monoisotopic Mass 692.44171
InChI InChI=1S/C39H65O8P/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-38(40)45-35-37(36-46-48(42,43)44)47-39(41)34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h5-8,11-14,17-20,37H,3-4,9-10,15-16,21-36H2,1-2H3,(H2,42,43,44)/b7-5-,8-6-,13-11-,14-12-,19-17-,20-18-
InChIKey SCTIGCPAHAZQNF-YTWBPVBXSA-N
SMILES P(OCC(OC(=O)CCCCCCC/C=C\C/C=C\C/C=C\CC)COC(=O)CCCCCCC/C=C\C/C=C\C/C=C\CC)(O)(O)=O
Metabolite of Species Details
Homo sapiens (NCBI:txid9606) Found in blood plasma (BTO:0000131). See: MetaboLights Study
Homo sapiens (NCBI:txid9606) Found in Pooled sample (NCIT:C45910). See: MetaboLights Study
Roles Classification
Biological Role(s): Escherichia coli metabolite
Any bacterial metabolite produced during a metabolic reaction in Escherichia coli.
(via phosphatidic acid )
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ChEBI Ontology
Outgoing 9,12,15-Octadecatrienoic acid 1-[(phosphonoxy)methyl]-1,2-ethanediyl ester (CHEBI:171916) is a 1,2-diacyl-sn-glycerol 3-phosphate (CHEBI:29089)
IUPAC Name
[2-[(9Z,12Z,15Z)-octadeca-9,12,15-trienoyl]oxy-3-phosphonooxypropyl] (9Z,12Z,15Z)-octadeca-9,12,15-trienoate
Manual Xrefs Databases
7826103 ChemSpider
HMDB0031093 HMDB
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Registry Number Type Source
94086-57-4 CAS Registry Number ChemIDplus