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

Main ChEBI Ontology Automatic Xrefs Reactions Pathways Models
ChEBI Name 3-hydroxy-5,9,17-trioxo-4,5:9,10-disecoandrosta-1(10),2-dien-4-oic acid
ChEBI ID CHEBI:29086
Definition A 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).
Stars This entity has been manually annotated by the ChEBI Team.
Secondary ChEBI IDs CHEBI:11819, CHEBI:20049, CHEBI:1512
Supplier Information
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Formula C19H24O6
Net Charge 0
Average Mass 348.39030
Monoisotopic Mass 348.15729
InChI InChI=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
InChIKey HRJXKKSJPNWKCP-JMERFSKESA-N
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]
Roles Classification
Chemical Role(s): Bronsted acid
A molecular entity capable of donating a hydron to an acceptor (Bronsted base).
(via oxoacid )
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ChEBI Ontology
Outgoing 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 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 conjugate acid of 3-hydroxy-5,9,17-trioxo-4,5:9,10-disecoandrosta-1(10),2-dien-4-oate (CHEBI:58607)
Incoming (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
Synonyms Sources
3-Hydroxy-5,9,17-trioxo-4,5:9,10-disecoandrosta-1(10),2-dien-4-oate KEGG COMPOUND
3-hydroxy-5,9,17-trioxo-4,5:9,10-disecoandrosta-1(10),2-dien-4-oic acid UniProt
Manual Xref Database
C04844 KEGG COMPOUND
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Last Modified
04 August 2014