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CHEBI:199250 - Gymnasterone B

ChEBI IDCHEBI:199250
ChEBI NameGymnasterone B
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SubmitterMetaboLights
DownloadsMolfile
FormulaC28H40O3
Net Charge0
Average Mass424.625
Monoisotopic Mass424.29775
SMILESCC(C)[C@@H](C)/C=C/[C@@H](C)[C@H]1C[C@H]2O[C@]23C2=CC(=O)[C@@H]4CC(=O)CC[C@]4(C)[C@H]2CC[C@]13C
InChIInChI=1S/C28H40O3/c1-16(2)17(3)7-8-18(4)21-15-25-28(31-25)22-14-24(30)23-13-19(29)9-11-26(23,5)20(22)10-12-27(21,28)6/h7-8,14,16-18,20-21,23,25H,9-13,15H2,1-6H3/b8-7+/t17-,18+,20-,21+,23-,25+,26+,27+,28+/m0/s1
InChIKeyNMGBSMCZPMYTKL-DBRZCXIFSA-N
Species of MetaboliteComponentSourceComments
Gymnascella dankaliensis (ncbitaxon:166389) - PubMed (17988094)
ChEBI Ontology
Outgoing Relation(s)
Gymnasterone B (CHEBI:199250) is a ergostanoid (CHEBI:50403)
IUPAC Name 
(2R,4R,6R,7R,10R,11R,16R)-6-[(E,2R,5R)-5,6-dimethylhept-3-en-2-yl]-7,11-dimethyl-3-oxapentacyclo[8.8.0.02,4.02,7.011,16]octadec-1(18)-ene-14,17-dione
Manual XrefsDatabases
23076736ChemSpider