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CHEBI:17058 - 3-dehydroecdysone

ChEBI IDCHEBI:17058
ChEBI Name3-dehydroecdysone
Stars
Secondary ChEBI IDsCHEBI:1486, CHEBI:11780, CHEBI:19996
Last Modified6 February 2018
DownloadsMolfile
FormulaC27H42O6
Net Charge0
Average Mass462.627
Monoisotopic Mass462.29814
SMILES[H][C@@]12CC(=O)[C@@H](O)C[C@]1(C)[C@@]1([H])CC[C@@]3(C)[C@@](O)(CC[C@]3([H])[C@H](C)[C@H](O)CCC(C)(C)O)C1=CC2=O
InChIInChI=1S/C27H42O6/c1-15(20(28)8-9-24(2,3)32)16-7-11-27(33)18-12-21(29)19-13-22(30)23(31)14-25(19,4)17(18)6-10-26(16,27)5/h12,15-17,19-20,23,28,31-33H,6-11,13-14H2,1-5H3/t15-,16+,17-,19-,20+,23-,25+,26+,27+/m0/s1
InChIKeyGDSSFVCRVUQMRG-OSCDMYCUSA-N
ChEBI Ontology
Outgoing Relation(s)
3-dehydroecdysone (CHEBI:17058) has functional parent ecdysone (CHEBI:16688)
3-dehydroecdysone (CHEBI:17058) is a 3-oxo steroid (CHEBI:47788)
3-dehydroecdysone (CHEBI:17058) is a secondary α-hydroxy ketone (CHEBI:2468)
IUPAC Name 
(22R)-2β,14,22,25-tetrahydroxy-5β-cholest-7-ene-3,6-dione
Synonyms  Source
3-DehydroecdysoneKEGG COMPOUND
(2beta,5beta,22R)-2,14,22,25-tetrahydroxy-cholest-7-ene-3,6-dioneChemIDplus
UniProt Name  Source
3-dehydroecdysoneUniProt
Manual XrefsDatabases
C02513KEGG COMPOUND
Registry NumbersSources
CAS:39750-00-0ChemIDplus
CAS:39750-00-0KEGG COMPOUND