3-[(3aS,4S,7aS)-7a-methyl-1,5-dioxo-octahydro-1H-inden-4-yl]propanoate (PAMDB120479)

IdentificationTaxonomyPhysical PropertiesBiological PropertiesSpectraConcentrationsLinksReferencesEnzymes Transporters
Proteins (3280)
Record Information
Version 1.0
Update Date 1/22/2018 12:54:54 PM
Metabolite IDPAMDB120479
Identification
Name: 3-[(3aS,4S,7aS)-7a-methyl-1,5-dioxo-octahydro-1H-inden-4-yl]propanoate
Description:A dioxo monocarboxylic acid anion that is the conjugate base of 9,17-dioxo-1,2,3,4,10,19-hexanorandrostan-5-oic acid, arising from deprotonation of the carboxy group; major species at pH 7.3.
Structure
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🔍MOLSDFPDBSMILESInChIView Structure
Synonyms:
  • 3-[(3aS,4S,7aS)-7a-methyl-1,5-dioxo-octahydro-1H-inden-4-yl]propanoate
  • 3-[(3aS,4S,7aS)-7a-methyl-1,5-dioxo-octahydroinden-4-yl]propanoate
  • 9,17-dioxo-1,2,3,4,10,19-hexanorandrostan-5-oate(1−)
Chemical Formula: C13H17O4
Average Molecular Weight: 237.275
Monoisotopic Molecular Weight: 238.12051
InChI Key: PCCFNLPWOFTZPJ-RVBZMBCESA-M
InChI:InChI=1S/C13H18O4/c1-13-7-6-10(14)8(2-5-12(16)17)9(13)3-4-11(13)15/h8-9H,2-7H2,1H3,(H,16,17)/p-1/t8-,9-,13-/m0/s1
CAS number: Not Available
IUPAC Name:3-[(3aS,4S,7aS)-7a-methyl-1,5-dioxo-octahydro-1H-inden-4-yl]propanoate
Traditional IUPAC Name: Not Available
SMILES:CC12(CCC(=O)C(CCC(=O)[O-])[CH](CCC(=O)1)2)
Chemical Taxonomy
Taxonomy DescriptionThis compound belongs to the class of organic compounds known as carbocyclic fatty acids. These are fatty acids containing a carbocyclic ring .
Kingdom Organic compounds
Super ClassLipids and lipid-like molecules
Class Fatty Acyls
Sub ClassFatty acids and conjugates
Direct Parent Carbocyclic fatty acids
Alternative Parents
Substituents
  • Carbocyclic fatty acid
  • Cyclic ketone
  • Ketone
  • Monocarboxylic acid or derivatives
  • Carboxylic acid
  • Carboxylic acid derivative
  • Organic oxygen compound
  • Organic oxide
  • Hydrocarbon derivative
  • Organooxygen compound
  • Carbonyl group
  • Organic anion
  • Aliphatic homopolycyclic compound
Molecular Framework Aliphatic homopolycyclic compounds
External Descriptors
  • a small molecule (CPD-13711)
Physical Properties
State: Not Available
Charge:-1
Melting point: Not Available
Experimental Properties: Not Available
Predicted Properties
PropertyValueSource
Mass237.2710ChemAxon
logP0.4810ChemAxon
H-bond acceptors4ChemAxon
H-bond donors0ChemAxon
Rotatable bonds3ChemAxon
PSA74.2700ChemAxon
RO5 violations0ChemAxon
RO3 violations2ChemAxon
Refractivity60.3465ChemAxon
Atoms34ChemAxon
Rings2ChemAxon
Heavy atoms17ChemAxon
Hydrogen atoms17ChemAxon
Heteroatoms4ChemAxon
N/O atoms4ChemAxon
Inorganic atoms0ChemAxon
Halogen atoms0ChemAxon
Chiral centers3ChemAxon
R/S chiral centers0ChemAxon
Unknown chiral centers0ChemAxon
Undefined chiral centers3ChemAxon
Stereo double bonds0ChemAxon
Cis/trans stereo double bonds0ChemAxon
Unknown stereo double bonds0ChemAxon
Undefined stereo double bonds 0ChemAxon
Biological Properties
Cellular Locations: Not Available
Reactions:
(1E,2Z)-3-hydroxy-5,9,17-trioxo-4,5:9,10-disecoandrosta-1 (10),2-dien-4-oate + Water → 3-[(3aS,4S,7aS)-7a-methyl-1,5-dioxo-octahydro-1H-inden-4-yl]propanoate + (2Z,4Z)-2-hydroxyhexa-2,4-dienoate + Hydrogen ion
3-[(3aS,4S,7aS)-7a-methyl-1,5-dioxo-octahydro-1H-inden-4-yl]propanoate + ATP + coenzyme A → 3-[(3aS,4S,7aS)-7a-methyl-1,5-dioxo-octahydro-1H-inden-4-yl]propanoyl-CoA + AMP + diphosphate
Pathways:
Spectra
Spectra: Not Available
References
References:
  • Horinouchi M, Hayashi T, Koshino H, Kurita T, Kudo T (2005)Identification of 9,17-dioxo-1,2,3,4,10,19-hexanorandrostan-5-oic acid, 4-hydroxy-2-oxohexanoic acid, and 2-hydroxyhexa-2,4-dienoic acid and related enzymes involved in testosterone degradation in Comamonas testosteroni TA441. Applied and environmental microbiology 71, Pubmed: 16151114
Synthesis Reference: Not Available
Material Safety Data Sheet (MSDS) Not Available
External Links:
ResourceLink
CHEBI63692