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CHEBI:29086 - 3-hydroxy-5,9,17-trioxo-4,5:9,10-disecoandrosta-1(10),2-dien-4-oic acid

ChEBI IDCHEBI:29086
ChEBI Name3-hydroxy-5,9,17-trioxo-4,5:9,10-disecoandrosta-1(10),2-dien-4-oic acid
Stars
DefinitionA seco-androstane that is hexahydro-1H-indene-1,5(4H)-dione which is substituted at the 7a position by a methyl group and at the 4 position by a 1-carboxy-1-hydroxy-4-methyl-5-oxohepta-1,3-dien-7-yl group (the S,S,S-diastereoisomer).
Secondary ChEBI IDsCHEBI:1512, CHEBI:11819, CHEBI:20049
Last Modified9 December 2024
DownloadsMolfile
FormulaC19H24O6
Net Charge0
Average Mass348.395
Monoisotopic Mass348.15729
SMILES[H]C(C([H])=C(O)C(=O)O)=C(C)C(=O)CC[C@]1([H])C(=O)CC[C@]2(C)C(=O)CC[C@@]12[H]
InChIInChI=1S/C19H24O6/c1-11(3-6-16(22)18(24)25)14(20)7-4-12-13-5-8-17(23)19(13,2)10-9-15(12)21/h3,6,12-13,22H,4-5,7-10H2,1-2H3,(H,24,25)/t12-,13-,19-/m0/s1
InChIKeyHRJXKKSJPNWKCP-JMERFSKESA-N
Roles Classification
Chemical Role:
Bronsted acid  A molecular entity capable of donating a hydron to an acceptor (Brønsted base).
ChEBI Ontology
Outgoing Relation(s)
3-hydroxy-5,9,17-trioxo-4,5:9,10-disecoandrosta-1(10),2-dien-4-oic acid (CHEBI:29086) is a 2-hydroxy carboxylic acid (CHEBI:52618)
3-hydroxy-5,9,17-trioxo-4,5:9,10-disecoandrosta-1(10),2-dien-4-oic acid (CHEBI:29086) is a 6-oxo monocarboxylic acid (CHEBI:35960)
3-hydroxy-5,9,17-trioxo-4,5:9,10-disecoandrosta-1(10),2-dien-4-oic acid (CHEBI:29086) is a enol (CHEBI:33823)
3-hydroxy-5,9,17-trioxo-4,5:9,10-disecoandrosta-1(10),2-dien-4-oic acid (CHEBI:29086) is a hydroxy monocarboxylic acid (CHEBI:35868)
3-hydroxy-5,9,17-trioxo-4,5:9,10-disecoandrosta-1(10),2-dien-4-oic acid (CHEBI:29086) is a seco-androstane (CHEBI:26616)
3-hydroxy-5,9,17-trioxo-4,5:9,10-disecoandrosta-1(10),2-dien-4-oic acid (CHEBI:29086) is a α,β-unsaturated monocarboxylic acid (CHEBI:79020)
3-hydroxy-5,9,17-trioxo-4,5:9,10-disecoandrosta-1(10),2-dien-4-oic acid (CHEBI:29086) is conjugate acid of 3-hydroxy-5,9,17-trioxo-4,5:9,10-disecoandrosta-1(10),2-dien-4-oate (CHEBI:58607)
Incoming Relation(s)
(1E,2Z)-3-hydroxy-5,9,17-trioxo-4,5:9,10-disecoandrosta-1(10),2-dien-4-oic acid (CHEBI:63742) is a 3-hydroxy-5,9,17-trioxo-4,5:9,10-disecoandrosta-1(10),2-dien-4-oic acid (CHEBI:29086)
3-hydroxy-5,9,17-trioxo-4,5:9,10-disecoandrosta-1(10),2-dien-4-oate (CHEBI:58607) is conjugate base of 3-hydroxy-5,9,17-trioxo-4,5:9,10-disecoandrosta-1(10),2-dien-4-oic acid (CHEBI:29086)
IUPAC Name 
3-hydroxy-5,9,17-trioxo-4,5:9,10-disecoandrosta-1(10),2-dien-4-oic acid
Synonym  Source
3-Hydroxy-5,9,17-trioxo-4,5:9,10-disecoandrosta-1(10),2-dien-4-oateKEGG COMPOUND
Manual XrefsDatabases
C04844KEGG COMPOUND
C04844KEGG COMPOUND