CHEBI:230879 - PA(20:1(11Z)/20:3(6,8,11)-OH(5))

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ChEBI Name PA(20:1(11Z)/20:3(6,8,11)-OH(5))
ChEBI ID CHEBI:230879
Stars This entity has been manually annotated by a third party.
Submitter MetaboLights
Supplier Information ZINC000058638841
Download Molfile XML SDF
Formula C43H77O9P
Net Charge 0
Average Mass 769.054
Monoisotopic Mass 768.53052
InChI InChI=1S/C43H77O9P/c1-3-5-7-9-11-13-15-17-18-19-20-22-24-26-28-30-32-36-42(45)50-38-41(39-51-53(47,48)49)52-43(46)37-33-35-40(44)34-31-29-27-25-23-21-16-14-12-10-8-6-4-2/h17-18,21,23,27,29,31,34,40-41,44H,3-16,19-20,22,24-26,28,30,32-33,35-39H2,1-2H3,(H2,47,48,49)/b18-17-,23-21+,29-27+,34-31+/t40?,41-/m1/s1
InChIKey DLLVAXHGLSQIKZ-QKPDISQLSA-N
SMILES P(OC[C@H](OC(=O)CCCC(O)\C=C\C=C\C\C=C\CCCCCCCC)COC(=O)CCCCCCCCC/C=C\CCCCCCCC)(O)(O)=O
Metabolite of Species Details
Mus musculus (NCBI:txid10090) Found in feces (BTO:0000440). 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(20:1(11Z)/20:3(6,8,11)-OH(5)) (CHEBI:230879) is a 1,2-diacyl-sn-glycerol 3-phosphate (CHEBI:29089)
IUPAC Name
[(2R)-1-[(Z)-icos-11-enoyl]oxy-3-phosphonooxypropan-2-yl] (6E,8E,11E)-5-hydroxyicosa-6,8,11-trienoate
Manual Xrefs Databases
117220564 ChemSpider
HMDB0264818 HMDB
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