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CHEBI:231002 - PI(20:3(5Z,8Z,11Z)/PGF2alpha)

ChEBI IDCHEBI:231002
ChEBI NamePI(20:3(5Z,8Z,11Z)/PGF2alpha)
Stars
SubmitterMetaboLights
DownloadsMolfile
FormulaC49H83O16P
Net Charge0
Average Mass959.161
Monoisotopic Mass958.54187
SMILESCCCCCCCC/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](CC=CCCCC(=O)O1)[C@@H](O)C[C@@H](O)[C@H](/C=C/[C@@H](O)CCCCC)[C@@H](O)[C@H]2O
InChIInChI=1S/C49H83O16P/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/h12-13,15-16,18-19,21,24,31-32,36-41,44-52,55-59H,3-11,14,17,20,22-23,25-30,33-35H2,1-2H3,(H,60,61)/b13-12-,16-15-,19-18-,24-21?,32-31+/t36-,37+,38-,39-,40-,41+,44+,45+,46-,47+,48+,49+/m0/s1
InChIKeyCOADMDROBIMHEY-DYKZIDSBSA-N
Species of MetaboliteComponentSourceComments
Mus musculus (ncbitaxon:10090) feces (BTO:0000440) MetaboLights (MTBLS9100)
ChEBI Ontology
Outgoing Relation(s)
PI(20:3(5Z,8Z,11Z)/PGF2alpha) (CHEBI:231002) is a icosanoid (CHEBI:23899)
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 (5Z,8Z,11Z)-icosa-5,8,11-trienoate