EMBL-EBI | Chemical Biology | ChEBI

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

CHEBI:230978 - PI(PGF1alpha/22:2(13Z,16Z))

ChEBI IDCHEBI:230978
ChEBI NamePI(PGF1alpha/22:2(13Z,16Z))
Stars
SubmitterMetaboLights
DownloadsMolfile
FormulaC51H91O16P
Net Charge0
Average Mass991.247
Monoisotopic Mass990.60447
SMILESCCCCC/C=C\C/C=C\CCCCCCCCCCCC(=O)O[C@@H]1COC(=O)CCCCCC[C@@H]2[C@@H](O)[C@H](O)[C@@H](O)[C@H](OP(=O)(O)OC1)[C@H](O)[C@H](O)[C@@H](/C=C/[C@@H](O)CCCCC)[C@H](O)C[C@@H]2O
InChIInChI=1S/C51H91O16P/c1-3-5-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-28-32-45(56)66-39-36-64-44(55)31-27-24-23-26-30-40-42(53)35-43(54)41(34-33-38(52)29-25-6-4-2)47(58)49(60)51(50(61)48(59)46(40)57)67-68(62,63)65-37-39/h9-10,12-13,33-34,38-43,46-54,57-61H,3-8,11,14-32,35-37H2,1-2H3,(H,62,63)/b10-9-,13-12-,34-33+/t38-,39+,40-,41-,42-,43+,46+,47+,48-,49+,50+,51+/m0/s1
InChIKeyVVXPBKOEAYWAHT-YLGNDLDGSA-N
Species of MetaboliteComponentSourceComments
Mus musculus (ncbitaxon:10090) feces (BTO:0000440) MetaboLights (MTBLS9100)
ChEBI Ontology
Outgoing Relation(s)
PI(PGF1alpha/22:2(13Z,16Z)) (CHEBI:230978) is a glycerophospholipid (CHEBI:37739)
IUPAC Name 
[(1R,6R,16S,17S,19R,20S,21R,22R,23R,24S,25R)-3,17,19,21,22,23,24,25-octahydroxy-20-[(E,3S)-3-hydroxyoct-1-enyl]-3,9-dioxo-2,4,8-trioxa-3lambda5-phosphabicyclo[14.6.3]pentacosan-6-yl] (13Z,16Z)-docosa-13,16-dienoate
Manual XrefsDatabases
HMDB0277788HMDB
117231355ChemSpider