EMBL-EBI | Chemical Biology | ChEBI

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

CHEBI:218438 - (22S, 23R)-12alpha,14alpha,23alpha-trihydroxy-16,22-epoxy-ergosta-4,8-dien-3,11-dione

ChEBI IDCHEBI:218438
ChEBI Name(22S, 23R)-12alpha,14alpha,23alpha-trihydroxy-16,22-epoxy-ergosta-4,8-dien-3,11-dione
Stars
SubmitterMetaboLights
DownloadsMolfile
FormulaC28H40O6
Net Charge0
Average Mass472.622
Monoisotopic Mass472.28249
SMILESCC(C)C(C)[C@@H](O)[C@@H]1O[C@H]2C[C@@]3(O)C4=C(C(=O)[C@H](O)[C@]3(C)C2[C@@H]1C)C1(C)CCC(=O)C=C1CC4
InChIInChI=1S/C28H40O6/c1-13(2)14(3)22(30)24-15(4)20-19(34-24)12-28(33)18-8-7-16-11-17(29)9-10-26(16,5)21(18)23(31)25(32)27(20,28)6/h11,13-15,19-20,22,24-25,30,32-33H,7-10,12H2,1-6H3/t14?,15-,19-,20?,22+,24+,25-,26?,27-,28+/m0/s1
InChIKeyRUGSRIDIQLXNGJ-XUQHJVKWSA-N
Species of MetaboliteComponentSourceComments
Aspergillus (ncbitaxon:5052) - DOI (10.1177/1934578X1801301214)
ChEBI Ontology
Outgoing Relation(s)
(22S, 23R)-12alpha,14alpha,23alpha-trihydroxy-16,22-epoxy-ergosta-4,8-dien-3,11-dione (CHEBI:218438) is a 11-oxo steroid (CHEBI:47787)
IUPAC Name 
(2R,4S,6R,7S,9S,10R)-2,10-dihydroxy-6-[(1R)-1-hydroxy-2,3-dimethylbutyl]-7,9,13-trimethyl-5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-1(12),17-diene-11,16-dione