CHEBI:187296 - PA(18:2(9Z,12Z)/22:6(4Z,7Z,10Z,13Z,16Z,19Z))

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ChEBI Name PA(18:2(9Z,12Z)/22:6(4Z,7Z,10Z,13Z,16Z,19Z))
ChEBI ID CHEBI:187296
Stars This entity has been manually annotated by a third party.
Submitter MetaboLights
Supplier Information
Download Molfile XML SDF
Formula C43H69O8P
Net Charge 0
Average Mass 744.991
Monoisotopic Mass 744.47301
InChI InChI=1S/C43H69O8P/c1-3-5-7-9-11-13-15-17-19-20-21-22-24-26-28-30-32-34-36-38-43(45)51-41(40-50-52(46,47)48)39-49-42(44)37-35-33-31-29-27-25-23-18-16-14-12-10-8-6-4-2/h5,7,11-14,17-19,21-23,26,28,32,34,41H,3-4,6,8-10,15-16,20,24-25,27,29-31,33,35-40H2,1-2H3,(H2,46,47,48)/b7-5-,13-11-,14-12-,19-17-,22-21-,23-18-,28-26-,34-32-/t41-/m1/s1
InChIKey LMRGXWKSGCXJBV-CCMCUYBTSA-N
SMILES P(OC[C@H](OC(=O)CC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CC)COC(=O)CCCCCCC/C=C\C/C=C\CCCCC)(O)(O)=O
Metabolite of Species Details
Mus musculus (NCBI:txid10090) Found in feces (BTO:0000440). of strain C57BL/6 Mouse [NCIT:C14424] 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 PA(18:2(9Z,12Z)/22:6(4Z,7Z,10Z,13Z,16Z,19Z)) (CHEBI:187296) is a 1,2-diacyl-sn-glycerol 3-phosphate (CHEBI:29089)
IUPAC Name
[(2R)-1-[(9Z,12Z)-octadeca-9,12-dienoyl]oxy-3-phosphonooxypropan-2-yl] (4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoate
Manual Xrefs Databases
74876717 ChemSpider
HMDB0114970 HMDB
LMGP10010874 LIPID MAPS
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