EMBL-EBI | Chemical Biology | ChEBI

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

CHEBI:58607 - 3-hydroxy-5,9,17-trioxo-4,5:9,10-disecoandrosta-1(10),2-dien-4-oate

ChEBI IDCHEBI:58607
ChEBI Name3-hydroxy-5,9,17-trioxo-4,5:9,10-disecoandrosta-1(10),2-dien-4-oate
Stars
DefinitionA hydroxy monocarboxylic acid anion that is the conjugate base of 3-hydroxy-5,9,17-trioxo-4,5:9,10-disecoandrosta-1(10),2-dien-4-oic acid.
Last Modified17 August 2017
DownloadsMolfile
FormulaC19H23O6
Net Charge-1
Average Mass347.387
Monoisotopic Mass347.15001
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)/p-1/t12-,13-,19-/m0/s1
InChIKeyHRJXKKSJPNWKCP-JMERFSKESA-M
ChEBI Ontology
Outgoing Relation(s)
3-hydroxy-5,9,17-trioxo-4,5:9,10-disecoandrosta-1(10),2-dien-4-oate (CHEBI:58607) is a 6-oxo monocarboxylic acid anion (CHEBI:35976)
3-hydroxy-5,9,17-trioxo-4,5:9,10-disecoandrosta-1(10),2-dien-4-oate (CHEBI:58607) is a hydroxy monocarboxylic acid anion (CHEBI:36059)
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)
Incoming Relation(s)
(1E,2Z)-3-hydroxy-5,9,17-trioxo-4,5:9,10-disecoandrosta-1(10),2-dien-4-oate (CHEBI:63690) is a 3-hydroxy-5,9,17-trioxo-4,5:9,10-disecoandrosta-1(10),2-dien-4-oate (CHEBI:58607)
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)
IUPAC Name 
3-hydroxy-5,9,17-trioxo-4,5:9,10-disecoandrosta-1(10),2-dien-4-oate