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CHEBI:138285 - pyridinestrone-3-carboxylic acid

ChEBI IDCHEBI:138285
ChEBI Namepyridinestrone-3-carboxylic acid
Stars
DefinitionAn aza-steroid that is 17-oxoestra-1,3,5(10)-triene-3-carboxylic acid in which the carbon at position 4 in the A-ring has been replaced by a nitrogen. An abiotic metabolite in the 4,5-seco pathway of aerobic estrogen degradation by the bacterium Sphingomonas sp. strain KC8.
Last Modified22 August 2017
SubmitterSteve
DownloadsMolfile
FormulaC18H21NO3
Net Charge0
Average Mass299.370
Monoisotopic Mass299.15214
SMILES[H][C@@]12CCC(=O)[C@@]1(C)CC[C@]1([H])c3ccc(C(=O)O)nc3CC[C@@]21[H]
InChIInChI=1S/C18H21NO3/c1-18-9-8-10-11(13(18)4-7-16(18)20)2-5-14-12(10)3-6-15(19-14)17(21)22/h3,6,10-11,13H,2,4-5,7-9H2,1H3,(H,21,22)/t10-,11+,13-,18-/m0/s1
InChIKeySSCPJWFEGZXWAB-IMEWIIRVSA-N
Species of MetaboliteComponentSourceComments
Sphingomonas sp. (ncbitaxon:28214) - PubMed (28552583) Strain: KC8
Roles Classification
Biological Role:
bacterial metabolite  Any prokaryotic metabolite produced during a metabolic reaction in bacteria.
ChEBI Ontology
Outgoing Relation(s)
pyridinestrone-3-carboxylic acid (CHEBI:138285) has role bacterial metabolite (CHEBI:76969)
pyridinestrone-3-carboxylic acid (CHEBI:138285) is a 17-oxo steroid (CHEBI:19168)
pyridinestrone-3-carboxylic acid (CHEBI:138285) is a aza-steroid (CHEBI:35726)
pyridinestrone-3-carboxylic acid (CHEBI:138285) is a steroid acid (CHEBI:47891)
pyridinestrone-3-carboxylic acid (CHEBI:138285) is conjugate acid of pyridinestrone-3-carboxylate (CHEBI:137549)
Incoming Relation(s)
pyridinestrone-3-carboxylate (CHEBI:137549) is conjugate base of pyridinestrone-3-carboxylic acid (CHEBI:138285)
IUPAC Name 
(4bS,6aS,9aS,9bR)-6a-methyl-7-oxo-5,6,6a,7,8,9,9a,9b,10,11-decahydro-4bH-indeno[5,4-f]quinoline-2-carboxylic acid
Synonyms  Source
pyridinestrone acidChEBI
4-aza-17-oxoestra-1,3,5(10)-triene-3-carboxylic acidChEBI
Citations