CHEBI:230124 - PI(22:4(10Z,13Z,16Z,19Z)/PGF2alpha)

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This entity has been annotated by a third party. If you would like more information added to this entry, please contact ChEBI via email or GitHub.
ChEBI Name PI(22:4(10Z,13Z,16Z,19Z)/PGF2alpha)
ChEBI ID CHEBI:230124
Stars This entity has been manually annotated by a third party.
Submitter MetaboLights
Supplier Information
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Formula C51H85O16P
Net Charge 0
Average Mass 985.199
Monoisotopic Mass 984.55752
InChI InChI=1S/C51H85O16P/c1-3-5-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-27-31-44(55)64-36-39-37-65-68(62,63)67-51-49(60)47(58)41(34-33-38(52)29-25-6-4-2)43(54)35-42(53)40(46(57)48(59)50(51)61)30-26-23-24-28-32-45(56)66-39/h5,7,9-10,12-13,15-16,23,26,33-34,38-43,46-54,57-61H,3-4,6,8,11,14,17-22,24-25,27-32,35-37H2,1-2H3,(H,62,63)/b7-5-,10-9-,13-12-,16-15-,26-23?,34-33+/t38-,39+,40-,41-,42-,43+,46+,47+,48-,49+,50+,51+/m0/s1
InChIKey SJAIOLSPFHIHCZ-GILSKEHNSA-N
SMILES P1(O[C@H]2[C@H](O)[C@@H](O)[C@H](O)[C@H]([C@@H](O)C[C@@H](O)[C@@H]([C@@H](O)[C@H]2O)/C=C/[C@@H](O)CCCCC)CC=CCCCC(O[C@@H](CO1)COC(=O)CCCCCCCC/C=C\C/C=C\C/C=C\C/C=C\CC)=O)(O)=O
Metabolite of Species Details
Mus musculus (NCBI:txid10090) Found in feces (BTO:0000440). See: MetaboLights Study
ChEBI Ontology
Outgoing PI(22:4(10Z,13Z,16Z,19Z)/PGF2alpha) (CHEBI:230124) is a organic molecular entity (CHEBI:50860)
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]tetracos-12-en-6-yl]methyl (10Z,13Z,16Z,19Z)-docosa-10,13,16,19-tetraenoate