CHEBI:17058 - 3-dehydroecdysone

Main ChEBI Ontology Automatic Xrefs Reactions Pathways Models
ChEBI Name 3-dehydroecdysone
ChEBI ID CHEBI:17058
Stars This entity has been manually annotated by the ChEBI Team.
Secondary ChEBI IDs CHEBI:1486, CHEBI:11780, CHEBI:19996
Supplier Information
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Formula C27H42O6
Net Charge 0
Average Mass 462.61878
Monoisotopic Mass 462.29814
InChI InChI=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
InChIKey GDSSFVCRVUQMRG-OSCDMYCUSA-N
SMILES [H][C@@]1(CC[C@@]2(O)C3=CC(=O)[C@]4([H])CC(=O)[C@@H](O)C[C@]4(C)[C@@]3([H])CC[C@]12C)[C@H](C)[C@H](O)CCC(C)(C)O
ChEBI Ontology
Outgoing 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 Sources
(2beta,5beta,22R)-2,14,22,25-tetrahydroxy-cholest-7-ene-3,6-dione ChemIDplus
3-Dehydroecdysone KEGG COMPOUND
3-dehydroecdysone UniProt
Manual Xref Database
C02513 KEGG COMPOUND
View more database links
Registry Numbers Types Sources
39750-00-0 CAS Registry Number KEGG COMPOUND
39750-00-0 CAS Registry Number ChemIDplus
Last Modified
06 February 2018