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CHEBI:191998 - Stigmast-22-ene-3,6-dione

ChEBI IDCHEBI:191998
ChEBI NameStigmast-22-ene-3,6-dione
Stars
SubmitterMetaboLights
DownloadsMolfile
FormulaC29H46O2
Net Charge0
Average Mass426.685
Monoisotopic Mass426.34978
SMILES[H][C@@]12CC(=O)C3CC(=O)CC[C@]3(C)[C@@]1([H])CC[C@@]1(C)[C@@]2([H])CC[C@]1([H])[C@H](C)C=C[C@@H](CC)C(C)C
InChIInChI=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/h8-9,18-20,22-26H,7,10-17H2,1-6H3/t19-,20-,22+,23-,24+,25+,26?,28-,29-/m1/s1
InChIKeyFJQGCLCMDPGZHC-KSYQFOCASA-N
Species of MetaboliteComponentSourceComments
Populus trichocarpa (ncbitaxon:3694) root (BTO:0001188) MetaboLights (MTBLS4196)
ChEBI Ontology
Outgoing Relation(s)
Stigmast-22-ene-3,6-dione (CHEBI:191998) has parent hydride stigmastane (CHEBI:26773)
Stigmast-22-ene-3,6-dione (CHEBI:191998) is a steroid (CHEBI:35341)
IUPAC Name 
(8S,9S,10R,13R,14S,17R)-17-[(2R,5S)-5-ethyl-6-methylhept-3-en-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