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CHEBI:231085 - PI(PGJ2/20:3(5Z,8Z,11Z))

Default Structure
ChEBI IDCHEBI:231085
ChEBI NamePI(PGJ2/20:3(5Z,8Z,11Z))
Stars
SubmitterMetaboLights
DownloadsMolfile
FormulaC49H79O15P
Net Charge0
Average Mass939.130
Monoisotopic Mass938.51566
SMILESCCCCCCCC/C=C\C/C=C\C/C=C\CCCC(=O)O[C@@H]1COC(=O)CCC/C=C\C[C@H]2/C=C\C(=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/C49H79O15P/c1-3-5-7-8-9-10-11-12-13-14-15-16-17-18-19-20-26-30-43(53)63-39-35-61-42(52)29-25-22-21-24-27-37-31-34-41(51)40(33-32-38(50)28-23-6-4-2)45(55)47(57)49(48(58)46(56)44(37)54)64-65(59,60)62-36-39/h12-13,15-16,18-19,21,24,31-34,37-40,44-50,54-58H,3-11,14,17,20,22-23,25-30,35-36H2,1-2H3,(H,59,60)/b13-12-,16-15-,19-18-,24-21-,33-32+,34-31-/t37-,38-,39+,40-,44+,45+,46-,47+,48+,49+/m0/s1
InChIKeyJPORODSDRFILJS-NDMOPXGISA-N
Species of MetaboliteComponentSourceComments
Mus musculus (ncbitaxon:10090) feces (BTO:0000440) MetaboLights (MTBLS9100)
ChEBI Ontology
Outgoing Relation(s)
PI(PGJ2/20:3(5Z,8Z,11Z)) (CHEBI:231085) is a icosanoid (CHEBI:23899)
IUPAC Name 
[(1R,6R,13Z,16S,17Z,20R,21R,22R,23R,24S,25R)-3,21,22,23,24,25-hexahydroxy-20-[(E,3S)-3-hydroxyoct-1-enyl]-3,9,19-trioxo-2,4,8-trioxa-3lambda5-phosphabicyclo[14.6.3]pentacosa-13,17-dien-6-yl] (5Z,8Z,11Z)-icosa-5,8,11-trienoate