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CHEBI:231074 - CE(6 keto-PGF1alpha)

ChEBI IDCHEBI:231074
ChEBI NameCE(6 keto-PGF1alpha)
Stars
SubmitterMetaboLights
DownloadsMolfile
FormulaC47H78O6
Net Charge0
Average Mass739.135
Monoisotopic Mass738.57984
SMILESCCCCC[C@H](O)/C=C/[C@@H]1[C@@H](CC(=O)CCCCC(=O)O[C@H]2CC[C@@]3(C)C(=CC[C@H]4[C@@H]5CC[C@H]([C@H](C)CCCC(C)C)[C@@]5(C)CC[C@@H]43)C2)[C@@H](O)C[C@H]1O
InChIInChI=1S/C47H78O6/c1-7-8-9-15-34(48)19-21-37-39(44(51)30-43(37)50)29-35(49)16-10-11-17-45(52)53-36-24-26-46(5)33(28-36)18-20-38-41-23-22-40(32(4)14-12-13-31(2)3)47(41,6)27-25-42(38)46/h18-19,21,31-32,34,36-44,48,50-51H,7-17,20,22-30H2,1-6H3/b21-19+/t32-,34+,36+,37-,38+,39-,40-,41+,42+,43-,44+,46+,47-/m1/s1
InChIKeyJIBXJDIMJSTDQN-RLQIUDMVSA-N
Species of MetaboliteComponentSourceComments
Mus musculus (ncbitaxon:10090) feces (BTO:0000440) MetaboLights (MTBLS9100)
ChEBI Ontology
Outgoing Relation(s)
CE(6 keto-PGF1alpha) (CHEBI:231074) is a cholesteryl ester (CHEBI:17002)
IUPAC Name 
[(3S,8S,9S,10R,13R,14S,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] 7-[(1R,2R,3R,5S)-3,5-dihydroxy-2-[(E,3S)-3-hydroxyoct-1-enyl]cyclopentyl]-6-oxoheptanoate
Manual XrefsDatabases
HMDB0290215HMDB