CHEBI:185378 - OKODiA-PC

Main ChEBI Ontology Automatic Xrefs Reactions Pathways Models
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 OKODiA-PC
ChEBI ID CHEBI:185378
Stars This entity has been manually annotated by a third party.
Submitter MetaboLights
Supplier Information
Download Molfile XML SDF
Formula C34H60NO11P
Net Charge 0
Average Mass 689.824
Monoisotopic Mass 689.39040
InChI InChI=1S/C34H60NO11P/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-22-33(39)43-28-31(29-45-47(41,42)44-27-26-35(2,3)4)46-34(40)23-20-21-30(36)24-25-32(37)38/h12-13,24-25,31H,5-11,14-23,26-29H2,1-4H3,(H-,37,38,41,42)/b13-12-,25-24+/t31-/m1/s1
InChIKey WBZDEIQBKMWQFC-PESZKXNGSA-N
SMILES P(OCC[N+](C)(C)C)(OC[C@H](OC(=O)CCCC(=O)/C=C/C(O)=O)COC(=O)CCCCCCC/C=C\CCCCCCCC)([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
ChEBI Ontology
Outgoing OKODiA-PC (CHEBI:185378) is a 1,2-diacyl-sn-glycero-3-phosphocholine (CHEBI:57643)
IUPAC Name
[(2R)-2-[(E)-7-carboxy-5-oxohept-6-enoyl]oxy-3-[(Z)-octadec-9-enoyl]oxypropyl] 2-(trimethylazaniumyl)ethyl phosphate
Manual Xrefs Databases
113380812 ChemSpider
LMGP20010036 LIPID MAPS
View more database links