CHEBI:230446 - PA(21:0/18:3(10,12,15)-OH(9))

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This entity has been annotated by a third party. If you would like more information added to this entry, please contact ChEBI via email or GitHub.
ChEBI Name PA(21:0/18:3(10,12,15)-OH(9))
ChEBI ID CHEBI:230446
Stars This entity has been manually annotated by a third party.
Submitter MetaboLights
Supplier Information
Download Molfile XML SDF
Formula C42H77O9P
Net Charge 0
Average Mass 757.043
Monoisotopic Mass 756.53052
InChI InChI=1S/C42H77O9P/c1-3-5-7-9-11-12-13-14-15-16-17-18-19-20-21-23-27-31-35-41(44)49-37-40(38-50-52(46,47)48)51-42(45)36-32-28-24-26-30-34-39(43)33-29-25-22-10-8-6-4-2/h6,8,22,25,29,33,39-40,43H,3-5,7,9-21,23-24,26-28,30-32,34-38H2,1-2H3,(H2,46,47,48)/b8-6+,25-22+,33-29+/t39?,40-/m1/s1
InChIKey YQLAWCAXPKBGHW-FZSGTNLSSA-N
SMILES P(OC[C@H](OC(=O)CCCCCCCC(O)/C=C/C=C/C/C=C/CC)COC(=O)CCCCCCCCCCCCCCCCCCCC)(O)(O)=O
Metabolite of Species Details
Mus musculus (NCBI:txid10090) Found in feces (BTO:0000440). See: MetaboLights Study
ChEBI Ontology
Outgoing PA(21:0/18:3(10,12,15)-OH(9)) (CHEBI:230446) is a organic molecular entity (CHEBI:50860)
IUPAC Name
[(2R)-2-[(10E,12E,15E)-9-hydroxyoctadeca-10,12,15-trienoyl]oxy-3-phosphonooxypropyl] henicosanoate
Manual Xrefs Databases
117221160 ChemSpider
HMDB0265534 HMDB
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