EMBL-EBI | Chemical Biology | ChEBI

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

CHEBI:19566 - 2-deoxyecdysone

ChEBI IDCHEBI:19566
ChEBI Name2-deoxyecdysone
Stars
DefinitionA 3β-hydroxy steroid that is 5β-cholestane containing a double bond between positions 7 and 8, and substituted by an oxo group at position 6 and by hydroxy groups at the 3β, 14α, 22 pro-R and 25 positions.
Last Modified6 November 2017
DownloadsMolfile
FormulaC27H44O5
Net Charge0
Average Mass448.644
Monoisotopic Mass448.31887
SMILES[H][C@@]12C[C@@H](O)CC[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/C27H44O5/c1-16(22(29)9-10-24(2,3)31)18-8-13-27(32)20-15-23(30)21-14-17(28)6-11-25(21,4)19(20)7-12-26(18,27)5/h15-19,21-22,28-29,31-32H,6-14H2,1-5H3/t16-,17-,18+,19-,21-,22+,25+,26+,27+/m0/s1
InChIKeyCRAPXAGGASWTPU-VQOIUDCISA-N
ChEBI Ontology
Outgoing Relation(s)
2-deoxyecdysone (CHEBI:19566) has functional parent ecdysone (CHEBI:16688)
2-deoxyecdysone (CHEBI:19566) has parent hydride 5β-cholestane (CHEBI:35517)
2-deoxyecdysone (CHEBI:19566) is a 14α-hydroxy steroid (CHEBI:36861)
2-deoxyecdysone (CHEBI:19566) is a 22-hydroxy steroid (CHEBI:36863)
2-deoxyecdysone (CHEBI:19566) is a 25-hydroxy steroid (CHEBI:36864)
2-deoxyecdysone (CHEBI:19566) is a 3β-hydroxy steroid (CHEBI:36836)
2-deoxyecdysone (CHEBI:19566) is a 6-oxo steroid (CHEBI:36883)
2-deoxyecdysone (CHEBI:19566) is a enone (CHEBI:51689)
2-deoxyecdysone (CHEBI:19566) is conjugate acid of 2-deoxyecdysone 22-phosphate(2−) (CHEBI:147386)
Incoming Relation(s)
2-deoxyecdysone 22-phosphate(2−) (CHEBI:147386) is conjugate base of 2-deoxyecdysone (CHEBI:19566)
IUPAC Name 
(22R)-3β,14,22,25-tetrahydroxy-5β-cholest-7-en-6-one
Synonym  Source
2-Deoxy-alpha-ecdysoneChemIDplus
UniProt Name  Source
2-deoxyecdysoneUniProt
Manual XrefsDatabases
C16495KEGG COMPOUND
Registry NumbersSources
Reaxys:5311326Reaxys
CAS:31575-91-4ChemIDplus
CAS:31575-91-4KEGG COMPOUND