CHEBI:230727 - p-isopge2-pc

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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 p-isopge2-pc
ChEBI ID CHEBI:230727
Stars This entity has been manually annotated by a third party.
Submitter MetaboLights
Supplier Information
Download Molfile XML SDF
Formula C44H80NO11P
Net Charge 0
Average Mass 830.094
Monoisotopic Mass 829.54690
InChI InChI=1S/C44H80NO11P/c1-6-8-10-11-12-13-14-15-16-17-18-19-24-28-43(49)53-35-38(36-55-57(51,52)54-33-32-45(3,4)5)56-44(50)29-25-21-20-23-27-39-40(42(48)34-41(39)47)31-30-37(46)26-22-9-7-2/h20,23,30-31,37-40,42,46,48H,6-19,21-22,24-29,32-36H2,1-5H3/b23-20-,31-30+/t37?,38-,39?,40?,42?/m1/s1
InChIKey RBCIEFVODSDAEH-ZRLPZGMBSA-N
SMILES P(OCC[N+](C)(C)C)(OC[C@H](OC(=O)CCC/C=C\CC1C(C(O)CC1=O)/C=C/C(O)CCCCC)COC(=O)CCCCCCCCCCCCCCC)([O-])=O
Metabolite of Species Details
Homo sapiens (NCBI:txid9606) Found in feces (BTO:0000440). See: MetaboLights Study
ChEBI Ontology
Outgoing p-isopge2-pc (CHEBI:230727) is a organic molecular entity (CHEBI:50860)
IUPAC Name
[(2R)-3-hexadecanoyloxy-2-[(Z)-7-[3-hydroxy-2-[(E)-3-hydroxyoct-1-enyl]-5-oxocyclopentyl]hept-5-enoyl]oxypropyl] 2-(trimethylazaniumyl)ethyl phosphate
Manual Xref Database
LMGP20010043 LIPID MAPS
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