CHEBI:79677 - 3β,13-dihydroxy-16-(hydroxymethylene)-13,17-seco-5α-androstan-17-oic acid, δ-lactone

Main ChEBI Ontology Automatic Xrefs Reactions Pathways Models
ChEBI Name 3β,13-dihydroxy-16-(hydroxymethylene)-13,17-seco-5α-androstan-17-oic acid, δ-lactone
ChEBI ID CHEBI:79677
ChEBI ASCII Name 3beta,13-dihydroxy-16-(hydroxymethylene)-13,17-seco-5alpha-androstan-17-oic acid, delta-lactone
Definition A naphthochromene that is hexadecahydro-2H-naphtho[2,1-f]chromen-2-one which is substituted at position 3 by a hydroxymethylene group, at position 8 by a hydroxy group, and at positions 10a and 12a by methyl groups.
Stars This entity has been manually annotated by the ChEBI Team.
Supplier Information
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Formula C20H30O4
Net Charge 0
Average Mass 334.451
Monoisotopic Mass 334.21441
InChI InChI=1S/C20H30O4/c1-19-7-5-14(22)10-13(19)3-4-15-16(19)6-8-20(2)17(15)9-12(11-21)18(23)24-20/h11,13-17,21-22H,3-10H2,1-2H3/b12-11-/t13-,14-,15+,16-,17-,19-,20-/m0/s1
InChIKey LUCOQXWMBYAVDV-BADRVWPOSA-N
SMILES C/1(\C(=O)O[C@@]2([C@@]([C@]3([C@@]([C@@]4([C@](C[C@H](CC4)O)(CC3)[H])C)(CC2)[H])[H])([H])C1)C)=C\O
ChEBI Ontology
Outgoing 3β,13-dihydroxy-16-(hydroxymethylene)-13,17-seco-5α-androstan-17-oic acid, δ-lactone (CHEBI:79677) is a δ-lactone (CHEBI:18946)
3β,13-dihydroxy-16-(hydroxymethylene)-13,17-seco-5α-androstan-17-oic acid, δ-lactone (CHEBI:79677) is a naphthochromene (CHEBI:68504)
3β,13-dihydroxy-16-(hydroxymethylene)-13,17-seco-5α-androstan-17-oic acid, δ-lactone (CHEBI:79677) is a oxo seco-steroid (CHEBI:47836)
3β,13-dihydroxy-16-(hydroxymethylene)-13,17-seco-5α-androstan-17-oic acid, δ-lactone (CHEBI:79677) is a secondary alcohol (CHEBI:35681)
IUPAC Name
(3Z,4aS,4bR,6aS,8S,10aS,10bS,12aS)-8-hydroxy-3-(hydroxymethylene)-10a,12a-dimethylhexadecahydro-2H-naphtho[2,1-f]chromen-2-one
Manual Xref Database
C15159 KEGG COMPOUND
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Last Modified
23 March 2018