CHEBI:191778 - Stigmast-4-ene-3,6-dione

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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 Stigmast-4-ene-3,6-dione
ChEBI ID CHEBI:191778
Stars This entity has been manually annotated by a third party.
Submitter MetaboLights
Supplier Information
Download Molfile XML SDF
Formula C29H46O2
Net Charge 0
Average Mass 426.685
Monoisotopic Mass 426.34978
InChI InChI=1S/C29H46O2/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/h16,18-20,22-25H,7-15,17H2,1-6H3/t19-,20-,22+,23-,24+,25+,28-,29-/m1/s1
InChIKey UVFOCYGYACXLAY-ZDQUCUCBSA-N
SMILES O=C1C[C@]2([C@]3([C@@]([C@](CC3)([C@@H](CC[C@H](C(C)C)CC)C)[H])(CC[C@@]2([C@@]4(C1=CC(=O)CC4)C)[H])C)[H])[H]
Metabolite of Species Details
Ulmus parvifolia (NCBI:txid63058) Found in seed (BTO:0001226). See: MetaboLights Study
Ulmus parvifolia (NCBI:txid63058) Found in bark (BTO:0001301). See: MetaboLights Study
ChEBI Ontology
Outgoing Stigmast-4-ene-3,6-dione (CHEBI:191778) has parent hydride stigmastane (CHEBI:26773)
Stigmast-4-ene-3,6-dione (CHEBI:191778) 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-2,7,8,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthrene-3,6-dione
Manual Xref Database
4590249 ChemSpider
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Registry Number Type Source
23670-94-2 CAS Registry Number ChemIDplus