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CHEBI:79500 - 3α,21-dihydroxy-D-homo-5β-pregn-17a(20)-en-11-one

ChEBI IDCHEBI:79500
ChEBI Name3α,21-dihydroxy-D-homo-5β-pregn-17a(20)-en-11-one
Stars
ASCII Name3alpha,21-dihydroxy-D-homo-5beta-pregn-17a(20)-en-11-one
DefinitionA pregnane sterol that is 5β-pregnane carrying hydroxy groups at positions 3α and 21, oxo group at position 11, a double bond between positions 17 and 20 and the D-ring of the steroid has been expanded to a 6-membered ring by the addition of a methylene group.
Last Modified28 August 2020
DownloadsMolfile
FormulaC22H34O3
Net Charge0
Average Mass346.511
Monoisotopic Mass346.25079
SMILES[H][C@]12CC[C@@]3([H])[C@]4([H])CCC/C(=C\CO)[C@@]4(C)CC(=O)[C@]3([H])[C@@]1(C)CC[C@@H](O)C2
InChIInChI=1S/C22H34O3/c1-21-10-8-16(24)12-15(21)6-7-17-18-5-3-4-14(9-11-23)22(18,2)13-19(25)20(17)21/h9,15-18,20,23-24H,3-8,10-13H2,1-2H3/b14-9+/t15-,16-,17+,18+,20-,21+,22-/m1/s1
InChIKeyJTOOMWOXUKJUIP-YMISHOMTSA-N
ChEBI Ontology
Outgoing Relation(s)
3α,21-dihydroxy-D-homo-5β-pregn-17a(20)-en-11-one (CHEBI:79500) has parent hydride 5β-pregnane (CHEBI:20674)
3α,21-dihydroxy-D-homo-5β-pregn-17a(20)-en-11-one (CHEBI:79500) is a 11-oxo steroid (CHEBI:47787)
3α,21-dihydroxy-D-homo-5β-pregn-17a(20)-en-11-one (CHEBI:79500) is a 21-hydroxy steroid (CHEBI:35344)
3α,21-dihydroxy-D-homo-5β-pregn-17a(20)-en-11-one (CHEBI:79500) is a 3α-hydroxy steroid (CHEBI:36835)
3α,21-dihydroxy-D-homo-5β-pregn-17a(20)-en-11-one (CHEBI:79500) is a pregnane sterol (CHEBI:131698)
3α,21-dihydroxy-D-homo-5β-pregn-17a(20)-en-11-one (CHEBI:79500) is a primary allylic alcohol (CHEBI:134394)
IUPAC Name 
3α,21-dihydroxy-16a-homo-5β-pregn-17(20)-en-11-one
Synonyms  Source
(2R,4aS,4bS,6aS,7E,10aS,10bS,12aR)-2-hydroxy-7-(2-hydroxyethylidene)-4a,6a-dimethylhexadecahydrochrysen-5(2H)-oneIUPAC
(2R,4aS,4bS,6aS,7E,10aS,10bS,12aR)-2-hydroxy-7-(2- hydroxyethylidene)-4a,6a-dimethyl-octadecahydrochrysen-5-oneIUPAC
Manual XrefsDatabases
C14976KEGG COMPOUND