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CHEBI:230986 - SM(d17:2(4E,8Z)/PGF1alpha)

ChEBI IDCHEBI:230986
ChEBI NameSM(d17:2(4E,8Z)/PGF1alpha)
Stars
SubmitterMetaboLights
DownloadsMolfile
FormulaC42H79N2O9P
Net Charge0
Average Mass787.073
Monoisotopic Mass786.55232
SMILESCCCCCCCC/C=C\CC/C=C/[C@@H](O)[C@H](COP(=O)([O-])OCC[N+](C)(C)C)NC(=O)CCCCCC[C@@H]1[C@@H](/C=C/[C@@H](O)CCCCC)[C@H](O)C[C@@H]1O
InChIInChI=1S/C42H79N2O9P/c1-6-8-10-11-12-13-14-15-16-17-18-23-27-39(46)38(34-53-54(50,51)52-32-31-44(3,4)5)43-42(49)28-24-20-19-22-26-36-37(41(48)33-40(36)47)30-29-35(45)25-21-9-7-2/h15-16,23,27,29-30,35-41,45-48H,6-14,17-22,24-26,28,31-34H2,1-5H3,(H-,43,49,50,51)/b16-15-,27-23+,30-29+/t35-,36+,37+,38-,39+,40-,41+/m0/s1
InChIKeyHCVZREFAXKXXKW-AIEMSVDXSA-N
Species of MetaboliteComponentSourceComments
Mus musculus (ncbitaxon:10090) feces (BTO:0000440) MetaboLights (MTBLS9100)
ChEBI Ontology
Outgoing Relation(s)
SM(d17:2(4E,8Z)/PGF1alpha) (CHEBI:230986) is a prostanoid (CHEBI:26347)
IUPAC Name 
[(2S,3R,4E,8Z)-2-[7-[(1R,2R,3R,5S)-3,5-dihydroxy-2-[(E,3S)-3-hydroxyoct-1-enyl]cyclopentyl]heptanoylamino]-3-hydroxyheptadeca-4,8-dienyl] 2-(trimethylazaniumyl)ethyl phosphate
Manual XrefsDatabases
HMDB0290448HMDB
128425983ChemSpider