CHEBI:231107 - PI(20:0/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(20:0/PGF2alpha)
ChEBI ID CHEBI:231107
Stars This entity has been manually annotated by a third party.
Submitter MetaboLights
Supplier Information
Download Molfile XML SDF
Formula C49H89O16P
Net Charge 0
Average Mass 965.209
Monoisotopic Mass 964.58882
InChI InChI=1S/C49H89O16P/c1-3-5-7-8-9-10-11-12-13-14-15-16-17-18-19-20-25-29-42(53)62-34-37-35-63-66(60,61)65-49-47(58)45(56)39(32-31-36(50)27-23-6-4-2)41(52)33-40(51)38(44(55)46(57)48(49)59)28-24-21-22-26-30-43(54)64-37/h21,24,31-32,36-41,44-52,55-59H,3-20,22-23,25-30,33-35H2,1-2H3,(H,60,61)/b24-21?,32-31+/t36-,37+,38-,39-,40-,41+,44+,45+,46-,47+,48+,49+/m0/s1
InChIKey GECFUIRZQQFOFZ-PWYBPJFRSA-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)CCCCCCCCCCCCCCCCCCC)=O)(O)=O
Metabolite of Species Details
Mus musculus (NCBI:txid10090) Found in feces (BTO:0000440). See: MetaboLights Study
ChEBI Ontology
Outgoing PI(20:0/PGF2alpha) (CHEBI:231107) 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 icosanoate