EMBL-EBI | Chemical Biology | ChEBI

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

CHEBI:230929 - PI(20:4(5Z,8Z,11Z,14Z)/PGJ2)

ChEBI IDCHEBI:230929
ChEBI NamePI(20:4(5Z,8Z,11Z,14Z)/PGJ2)
Stars
SubmitterMetaboLights
DownloadsMolfile
FormulaC49H77O15P
Net Charge0
Average Mass937.114
Monoisotopic Mass936.50001
SMILESCCCCC/C=C\C/C=C\C/C=C\C/C=C\CCCC(=O)OC[C@@H]1COP(=O)(O)O[C@H]2[C@H](O)[C@@H](O)[C@H](O)[C@H](/C=C\C(=O)[C@H](/C=C/[C@@H](O)CCCCC)[C@@H](O)[C@H]2O)C/C=C\CCCC(=O)O1
InChIInChI=1S/C49H77O15P/c1-3-5-7-8-9-10-11-12-13-14-15-16-17-18-19-20-25-29-42(52)61-35-39-36-62-65(59,60)64-49-47(57)45(55)40(33-32-38(50)28-23-6-4-2)41(51)34-31-37(44(54)46(56)48(49)58)27-24-21-22-26-30-43(53)63-39/h9-10,12-13,15-16,18-19,21,24,31-34,37-40,44-50,54-58H,3-8,11,14,17,20,22-23,25-30,35-36H2,1-2H3,(H,59,60)/b10-9-,13-12-,16-15-,19-18-,24-21-,33-32+,34-31-/t37-,38-,39+,40-,44+,45+,46-,47+,48+,49+/m0/s1
InChIKeyCCTQVUBUOYWBIG-PTUVMWNNSA-N
Species of MetaboliteComponentSourceComments
Mus musculus (ncbitaxon:10090) feces (BTO:0000440) MetaboLights (MTBLS9100)
ChEBI Ontology
Outgoing Relation(s)
PI(20:4(5Z,8Z,11Z,14Z)/PGJ2) (CHEBI:230929) is a icosanoid (CHEBI:23899)
IUPAC Name 
[(1R,6R,12Z,15S,16Z,19R,20R,21R,22R,23S,24R)-3,20,21,22,23,24-hexahydroxy-19-[(E,3S)-3-hydroxyoct-1-enyl]-3,8,18-trioxo-2,4,7-trioxa-3lambda5-phosphabicyclo[13.6.3]tetracosa-12,16-dien-6-yl]methyl (5Z,8Z,11Z,14Z)-icosa-5,8,11,14-tetraenoate
Manual XrefsDatabases
117231082ChemSpider