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

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ChEBI Name Stigmast-22-ene-3,6-dione
ChEBI ID CHEBI:191998
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/h8-9,18-20,22-26H,7,10-17H2,1-6H3/t19-,20-,22+,23-,24+,25+,26?,28-,29-/m1/s1
InChIKey FJQGCLCMDPGZHC-KSYQFOCASA-N
SMILES O=C1C2[C@@]([C@@]3([C@]([C@]4([C@@]([C@](CC4)([C@H](C)C=C[C@H](C(C)C)CC)[H])(CC3)C)[H])(C1)[H])[H])(CCC(=O)C2)C
Metabolite of Species Details
Populus trichocarpa (NCBI:txid3694) Found in root (BTO:0001188). See: MetaboLights Study
ChEBI Ontology
Outgoing 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