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CHEBI:231050 - PI(PGE2/20:4(5Z,8Z,11Z,14Z))

ChEBI IDCHEBI:231050
ChEBI NamePI(PGE2/20:4(5Z,8Z,11Z,14Z))
Stars
SubmitterMetaboLights
DownloadsMolfile
FormulaC49H79O16P
Net Charge0
Average Mass955.129
Monoisotopic Mass954.51057
SMILESCCCCC/C=C\C/C=C\C/C=C\C/C=C\CCCC(=O)O[C@@H]1COC(=O)CCC/C=C\C[C@H]2C(=O)C[C@@H](O)[C@H](/C=C/[C@@H](O)CCCCC)[C@@H](O)[C@@H](O)[C@@H](OP(=O)(O)OC1)[C@H](O)[C@@H](O)[C@@H]2O
InChIInChI=1S/C49H79O16P/c1-3-5-7-8-9-10-11-12-13-14-15-16-17-18-19-20-26-30-43(54)64-37-34-62-42(53)29-25-22-21-24-28-38-40(51)33-41(52)39(32-31-36(50)27-23-6-4-2)45(56)47(58)49(48(59)46(57)44(38)55)65-66(60,61)63-35-37/h9-10,12-13,15-16,18-19,21,24,31-32,36-39,41,44-50,52,55-59H,3-8,11,14,17,20,22-23,25-30,33-35H2,1-2H3,(H,60,61)/b10-9-,13-12-,16-15-,19-18-,24-21-,32-31+/t36-,37+,38-,39-,41+,44+,45+,46-,47+,48+,49+/m0/s1
InChIKeyLLEARXOKIIYRKT-CSMXFXOWSA-N
Species of MetaboliteComponentSourceComments
Mus musculus (ncbitaxon:10090) feces (BTO:0000440) MetaboLights (MTBLS9100)
ChEBI Ontology
Outgoing Relation(s)
PI(PGE2/20:4(5Z,8Z,11Z,14Z)) (CHEBI:231050) is a icosanoid (CHEBI:23899)
IUPAC Name 
[(1R,6R,13Z,16R,19R,20S,21R,22R,23R,24S,25R)-3,19,21,22,23,24,25-heptahydroxy-20-[(E,3S)-3-hydroxyoct-1-enyl]-3,9,17-trioxo-2,4,8-trioxa-3lambda5-phosphabicyclo[14.6.3]pentacos-13-en-6-yl] (5Z,8Z,11Z,14Z)-icosa-5,8,11,14-tetraenoate