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CHEBI:63691 - methyl (13E)-11,16-dihydroxy-16-methyl-9-oxoprost-13-en-1-oate

Default Structure
ChEBI IDCHEBI:63691
ChEBI Namemethyl (13E)-11,16-dihydroxy-16-methyl-9-oxoprost-13-en-1-oate
Stars
ASCII Namemethyl (13E)-11,16-dihydroxy-16-methyl-9-oxoprost-13-en-1-oate
DefinitionA β-hydroxyketone that is 3-hydroxycyclopentanone in which a hydrogen at position 4 is replaced by a (1E)-4-hydroxy-4-methyloct-1-en-1-yl group and a hydrogen at position 5 is replaced by a 7-methoxy-7-oxoheptyl group.
Last Modified3 March 2015
SubmitterGareth Owen
DownloadsMolfile
FormulaC22H38O5
Net Charge0
Average Mass382.541
Monoisotopic Mass382.27192
SMILESCCCCC(C)(O)C/C=C/C1C(O)CC(=O)C1CCCCCCC(=O)OC
InChIInChI=1S/C22H38O5/c1-4-5-14-22(2,26)15-10-12-18-17(19(23)16-20(18)24)11-8-6-7-9-13-21(25)27-3/h10,12,17-18,20,24,26H,4-9,11,13-16H2,1-3H3/b12-10+
InChIKeyOJLOPKGSLYJEMD-ZRDIBKRKSA-N
ChEBI Ontology
Outgoing Relation(s)
methyl (13E)-11,16-dihydroxy-16-methyl-9-oxoprost-13-en-1-oate (CHEBI:63691) is a cyclic ketone (CHEBI:3992)
methyl (13E)-11,16-dihydroxy-16-methyl-9-oxoprost-13-en-1-oate (CHEBI:63691) is a methyl ester (CHEBI:25248)
methyl (13E)-11,16-dihydroxy-16-methyl-9-oxoprost-13-en-1-oate (CHEBI:63691) is a secondary alcohol (CHEBI:35681)
methyl (13E)-11,16-dihydroxy-16-methyl-9-oxoprost-13-en-1-oate (CHEBI:63691) is a tertiary alcohol (CHEBI:26878)
methyl (13E)-11,16-dihydroxy-16-methyl-9-oxoprost-13-en-1-oate (CHEBI:63691) is a β-hydroxy ketone (CHEBI:55380)
Incoming Relation(s)
(11R,16R)-misoprostol (CHEBI:63705) is a methyl (13E)-11,16-dihydroxy-16-methyl-9-oxoprost-13-en-1-oate (CHEBI:63691)
(11R,16S)-misoprostol (CHEBI:63695) is a methyl (13E)-11,16-dihydroxy-16-methyl-9-oxoprost-13-en-1-oate (CHEBI:63691)
(11S,16R)-misoprostol (CHEBI:63698) is a methyl (13E)-11,16-dihydroxy-16-methyl-9-oxoprost-13-en-1-oate (CHEBI:63691)
(11S,16S)-misoprostol (CHEBI:63700) is a methyl (13E)-11,16-dihydroxy-16-methyl-9-oxoprost-13-en-1-oate (CHEBI:63691)
IUPAC Name 
methyl (13E)-11,16-dihydroxy-16-methyl-9-oxoprost-13-en-1-oate
Synonym  Source
methyl 7-{3-hydroxy-2-[(1E)-4-hydroxy-4-methyloct-1-en-1-yl]-5-oxocyclopentyl}heptanoateIUPAC