CHEBI:190164 - Stigmastane-3,6-dione

Main ChEBI Ontology Automatic Xrefs Reactions Pathways Models
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 Stigmastane-3,6-dione
ChEBI ID CHEBI:190164
Stars This entity has been manually annotated by a third party.
Submitter MetaboLights
Supplier Information
Download Molfile XML SDF
Formula C29H48O2
Net Charge 0
Average Mass 428.701
Monoisotopic Mass 428.36543
InChI InChI=1S/C29H48O2/c1-7-20(18(2)3)9-8-19(4)23-10-11-24-22-17-27(31)26-16-21(30)12-14-29(26,6)25(22)13-15-28(23,24)5/h18-20,22-26H,7-17H2,1-6H3/t19-,20-,22+,23-,24+,25+,26?,28-,29-/m1/s1
InChIKey HMMVBUVVQLUGQA-KSYQFOCASA-N
SMILES O=C1C2[C@@]([C@@]3([C@]([C@]4([C@@]([C@](CC4)([C@@H](CC[C@H](C(C)C)CC)C)[H])(CC3)C)[H])(C1)[H])[H])(CCC(=O)C2)C
Metabolite of Species Details
Homo sapiens (NCBI:txid9606) Found in Serum (BTO:0000133). See: MetaboLights Study
ChEBI Ontology
Outgoing Stigmastane-3,6-dione (CHEBI:190164) has parent hydride stigmastane (CHEBI:26773)
Stigmastane-3,6-dione (CHEBI:190164) is a steroid (CHEBI:35341)
IUPAC Name
(8S,9S,10R,13R,14S,17R)-17-[(2R,5R)-5-ethyl-6-methylheptan-2-yl]-10,13-dimethyl-2,4,5,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-3,6-dione
Manual Xref Database
21377729 ChemSpider
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