EMBL-EBI | Chemical Biology | ChEBI

Example searches: iron*, InChI=1S/CH4O/c1-2/h2H,1H3, caffeine | Advanced Search

CHEBI:225451 - Gymnasterone A

ChEBI IDCHEBI:225451
ChEBI NameGymnasterone A
Stars
SubmitterMetaboLights
DownloadsMolfile
FormulaC45H67NO5
Net Charge0
Average Mass702.033
Monoisotopic Mass701.50192
SMILESCCCCCC[C@@H](C)/C=C(C)/C=C/C(=O)N[C@]1(C=O)C[C@H]2C[C@H]([C@H](C)/C=C/[C@H](C)C(C)C)[C@@]3(C)CC[C@H]4C(=C1C(=O)C1=C[C@@H](O)CC[C@@]14C)[C@@]23O
InChIInChI=1S/C45H67NO5/c1-10-11-12-13-14-29(4)23-30(5)15-18-38(49)46-44(27-47)26-33-24-36(32(7)17-16-31(6)28(2)3)43(9)22-20-35-39(45(33,43)51)40(44)41(50)37-25-34(48)19-21-42(35,37)8/h15-18,23,25,27-29,31-36,48,51H,10-14,19-22,24,26H2,1-9H3,(H,46,49)/b17-16+,18-15+,30-23+/t29-,31+,32-,33-,34+,35+,36-,42-,43-,44+,45+/m1/s1
InChIKeyTVFMBZOZGJABCW-ITNXSPAMSA-N
Species of MetaboliteComponentSourceComments
Gymnascella dankaliensis (ncbitaxon:166389) - PubMed (17988094)
ChEBI Ontology
Outgoing Relation(s)
Gymnasterone A (CHEBI:225451) is a ergostanoid (CHEBI:50403)
IUPAC Name 
(2E,4E,6R)-N-[(1R,2R,5S,10R,12R,14R,15R,19R)-14-[(E,2R,5R)-5,6-dimethylhept-3-en-2-yl]-10-ormyl-5,19-dihydroxy-2,15-dimethyl-8-oxo-10-pentacyclo[10.5.2.02,7.09,18.015,19]nonadeca-6,9(18)-dienyl]-4,6-dimethyldodeca-2,4-dienamide
Manual XrefsDatabases
23076735ChemSpider