CHEBI:229515 - (Z)-Guggulsterone

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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 (Z)-Guggulsterone
ChEBI ID CHEBI:229515
Stars This entity has been manually annotated by a third party.
Submitter Noemi Tejera
Supplier Information
Download Molfile XML SDF
Formula C21H28O2
Net Charge 0
Average Mass 312.453
Monoisotopic Mass 312.20893
InChI InChI=1S/C21H28O2/c1-4-16-19(23)12-18-15-6-5-13-11-14(22)7-9-20(13,2)17(15)8-10-21(16,18)3/h4,11,15,17-18H,5-10,12H2,1-3H3/b16-4+/t15-,17+,18+,20+,21-/m1/s1
InChIKey WDXRGPWQVHZTQJ-OSJVMJFVSA-N
SMILES O=C\1C[C@]2([C@]3([C@@]([C@@]4(C(CC3)=CC(=O)CC4)C)(CC[C@@]2(/C1=C/C)C)[H])[H])[H]
Metabolite of Species Details
Homo Sapiens (NCBI:txid9606) See: MetaboLights Study
ChEBI Ontology
Outgoing (Z)-Guggulsterone (CHEBI:229515) is a 3-hydroxy steroid (CHEBI:36834)
IUPAC Name
(1Z,3aS,3bR,9aR,9bS,11aS)-1-ethylidene-9a,11a-dimethyl-1H,2H,3H,3aH,3bH,4H,5H,7H,8H,9H,9aH,9bH,10H,11H,11aH-cyclopenta[a]phenanthrene-2,7-dione