EMBL-EBI | Chemical Biology | ChEBI

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

CHEBI:230197 - PI(16:2(9Z,12Z)/PGF1alpha)

ChEBI IDCHEBI:230197
ChEBI NamePI(16:2(9Z,12Z)/PGF1alpha)
Stars
SubmitterMetaboLights
DownloadsMolfile
FormulaC45H79O16P
Net Charge0
Average Mass907.085
Monoisotopic Mass906.51057
SMILESCCC/C=C\C/C=C\CCCCCCCC(=O)OC[C@@H]1COP(=O)(O)O[C@H]2[C@H](O)[C@@H](O)[C@H](O)[C@@H](CCCCCCC(=O)O1)[C@@H](O)C[C@@H](O)[C@H](/C=C/[C@@H](O)CCCCC)[C@@H](O)[C@H]2O
InChIInChI=1S/C45H79O16P/c1-3-5-7-8-9-10-11-12-13-14-15-16-21-25-38(49)58-30-33-31-59-62(56,57)61-45-43(54)41(52)35(28-27-32(46)23-19-6-4-2)37(48)29-36(47)34(40(51)42(53)44(45)55)24-20-17-18-22-26-39(50)60-33/h7-8,10-11,27-28,32-37,40-48,51-55H,3-6,9,12-26,29-31H2,1-2H3,(H,56,57)/b8-7-,11-10-,28-27+/t32-,33+,34-,35-,36-,37+,40+,41+,42-,43+,44+,45+/m0/s1
InChIKeyYTTUMHLZYJUVQM-ABNFFRPASA-N
Species of MetaboliteComponentSourceComments
Mus musculus (ncbitaxon:10090) feces (BTO:0000440) MetaboLights (MTBLS9100)
ChEBI Ontology
Outgoing Relation(s)
PI(16:2(9Z,12Z)/PGF1alpha) (CHEBI:230197) is a glycerophospholipid (CHEBI:37739)
IUPAC Name 
[(1R,6R,15S,16S,18R,19S,20R,21R,22R,23S,24R)-3,16,18,20,21,22,23,24-octahydroxy-19-[(E,3S)-3-hydroxyoct-1-enyl]-3,8-dioxo-2,4,7-trioxa-3lambda5-phosphabicyclo[13.6.3]tetracosan-6-yl]methyl (9Z,12Z)-hexadeca-9,12-dienoate
Manual XrefsDatabases
117229899ChemSpider
HMDB0276332HMDB