EMBL-EBI | Chemical Biology | ChEBI

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

CHEBI:19544 - 2-dehydroecdysone

ChEBI IDCHEBI:19544
ChEBI Name2-dehydroecdysone
Stars
Last Modified6 February 2018
DownloadsMolfile
FormulaC27H42O6
Net Charge0
Average Mass462.627
Monoisotopic Mass462.29814
SMILES[H][C@@]12C[C@@H](O)C(=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/h12,15-17,19-20,22,28,30,32-33H,6-11,13-14H2,1-5H3/t15-,16+,17-,19-,20+,22+,25+,26+,27+/m0/s1
InChIKeyYFZGVPBGGOOZPB-SVINYHLRSA-N
ChEBI Ontology
Outgoing Relation(s)
2-dehydroecdysone (CHEBI:19544) has functional parent ecdysone (CHEBI:16688)
2-dehydroecdysone (CHEBI:19544) is a 2-oxo steroid (CHEBI:36888)
2-dehydroecdysone (CHEBI:19544) is a secondary α-hydroxy ketone (CHEBI:2468)
IUPAC Name 
(22R)-3β,14,22,25-tetrahydroxy-5β-cholest-7-ene-2,6-dione
Registry NumbersSources
CAS:113846-79-0ChemIDplus