EMBL-EBI | Chemical Biology | ChEBI

Example searches: iron*, InChI=1S/CH4O/c1-2/h2H,1H3, caffeine | Advanced Search

CHEBI:230442 - PC(DiMe(13,5)/TXB2)

Default Structure
ChEBI IDCHEBI:230442
ChEBI NamePC(DiMe(13,5)/TXB2)
Stars
SubmitterMetaboLights
DownloadsMolfile
FormulaC52H92NO13P
Net Charge0
Average Mass970.276
Monoisotopic Mass969.63063
SMILESCCCCCc1oc(CCCCCCCCCCCCC(=O)OC[C@H](COP(=O)([O-])OCC[N+](C)(C)C)OC(=O)CCC/C=C\C[C@H]2[C@@H](O)CC(O)O[C@@H]2/C=C/[C@@H](O)CCCCC)c(C)c1C
InChIInChI=1S/C52H92NO13P/c1-8-10-22-28-43(54)34-35-49-45(46(55)38-52(58)66-49)29-24-20-21-27-33-51(57)64-44(40-63-67(59,60)62-37-36-53(5,6)7)39-61-50(56)32-26-19-17-15-13-12-14-16-18-25-31-48-42(4)41(3)47(65-48)30-23-11-9-2/h20,24,34-35,43-46,49,52,54-55,58H,8-19,21-23,25-33,36-40H2,1-7H3/b24-20-,35-34+/t43-,44+,45-,46-,49+,52?/m0/s1
InChIKeyWIDDKYMHTQHTTM-UHBGEIHSSA-N
Species of MetaboliteComponentSourceComments
Mus musculus (ncbitaxon:10090) feces (BTO:0000440) MetaboLights (MTBLS9100)
ChEBI Ontology
Outgoing Relation(s)
PC(DiMe(13,5)/TXB2) (CHEBI:230442) is a organic molecular entity (CHEBI:50860)
IUPAC Name 
[(2R)-2-[(Z)-7-[(2R,3S,4S)-4,6-dihydroxy-2-[(E,3S)-3-hydroxyoct-1-enyl]oxan-3-yl]hept-5-enoyl]oxy-3-[13-(3,4-dimethyl-5-pentyluran-2-yl)tridecanoyloxy]propyl] 2-(trimethylazaniumyl)ethyl phosphate
Manual XrefsDatabases
HMDB0289151HMDB