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CHEBI:137549 - pyridinestrone-3-carboxylate

ChEBI IDCHEBI:137549
ChEBI Namepyridinestrone-3-carboxylate
Stars
DefinitionA steroid acid anion, that is the conjugate base of pyridinestrone-3-carboxylic acid. An abiotic metabolite in the 4,5-seco pathway of aerobic estrogen degradation by the bacterium Sphingomonas sp. strain KC8.
Last Modified5 September 2018
Submitternhn
DownloadsMolfile
FormulaC18H20NO3
Net Charge-1
Average Mass298.362
Monoisotopic Mass298.14487
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)/p-1/t10-,11+,13-,18-/m0/s1
InChIKeySSCPJWFEGZXWAB-IMEWIIRVSA-M
ChEBI Ontology
Outgoing Relation(s)
pyridinestrone-3-carboxylate (CHEBI:137549) is a steroid acid anion (CHEBI:50160)
pyridinestrone-3-carboxylate (CHEBI:137549) is conjugate base of pyridinestrone-3-carboxylic acid (CHEBI:138285)
Incoming Relation(s)
pyridinestrone-3-carboxylic acid (CHEBI:138285) is conjugate acid of pyridinestrone-3-carboxylate (CHEBI:137549)
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-carboxylate
Synonyms  Source
pyridinestrone acid(1−)ChEBI
pyridinestrone acid anionChEBI
UniProt Name  Source
pyridinestrone carboxylateUniProt
Citations