EMBL-EBI | Chemical Biology | ChEBI

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

CHEBI:198679 - (20S,22R,24R)-16,22-epoxy-3beta,14alpha,23beta,25-tetrahydroxyergost-7-en-6-one

ChEBI IDCHEBI:198679
ChEBI Name(20S,22R,24R)-16,22-epoxy-3beta,14alpha,23beta,25-tetrahydroxyergost-7-en-6-one
Stars
SubmitterMetaboLights
DownloadsMolfile
FormulaC28H44O6
Net Charge0
Average Mass476.654
Monoisotopic Mass476.31379
SMILESC[C@@H]1[C@H]([C@@H](O)[C@@H](C)C(C)(C)O)O[C@H]2C[C@@]3(O)C4=CC(=O)[C@@H]5C[C@@H](O)CC[C@]5(C)[C@H]4CC[C@]3(C)[C@@H]12
InChIInChI=1S/C28H44O6/c1-14-22-21(34-24(14)23(31)15(2)25(3,4)32)13-28(33)18-12-20(30)19-11-16(29)7-9-26(19,5)17(18)8-10-27(22,28)6/h12,14-17,19,21-24,29,31-33H,7-11,13H2,1-6H3/t14-,15+,16-,17-,19-,21-,22-,23-,24+,26+,27+,28+/m0/s1
InChIKeyYEMLNZKGKQAXTR-LZIFMMSTSA-N
Species of MetaboliteComponentSourceComments
Polyporus umbellatus (ncbitaxon:158314) - PubMed (17666835)
Roles Classification
Biological Role:
hormone  Originally referring to an endogenous compound that is formed in specialized organ or group of cells and carried to another organ or group of cells, in the same organism, upon which it has a specific regulatory function, the term is now commonly used to include non-endogenous, semi-synthetic and fully synthetic analogues of such compounds.
ChEBI Ontology
Outgoing Relation(s)
(20S,22R,24R)-16,22-epoxy-3beta,14alpha,23beta,25-tetrahydroxyergost-7-en-6-one (CHEBI:198679) is a ecdysteroid (CHEBI:23897)
IUPAC Name 
(2S,4S,6R,7S,8R,9R,12R,13R,16S,18R)-6-[(1S,2R)-1,3-dihydroxy-2,3-dimethylbutyl]-2,16-dihydroxy-7,9,13-trimethyl-5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-1(20)-en-19-one
Manual XrefsDatabases
78440743ChemSpider