3,4-dihydroxy-9,10-secoandrosta-1,3,5(10)-triene-9,17-dione (PAMDB120288)

IdentificationTaxonomyPhysical PropertiesBiological PropertiesSpectraConcentrationsLinksReferencesEnzymes Transporters
Proteins (3280)
Record Information
Version 1.0
Update Date 1/22/2018 11:54:54 AM
Metabolite IDPAMDB120288
Identification
Name: 3,4-dihydroxy-9,10-secoandrosta-1,3,5(10)-triene-9,17-dione
Description:A seco-androstane that is 9,10-secoandrostane which is substituted by oxo groups at positions 9 and 17 and in which the A-ring is aromatic and bears hydroxy groups at positions 3 and 4.
Structure
Thumb
🔍MOLSDFPDBSMILESInChIView Structure
Synonyms:
  • 3,4-Dihydroxy-9,10-secoandrosta-1,3,5(10)-triene-9,17-dione
  • 3,4-dihydroxy-9,10-secoandrosta-1,3,5(10)-triene-9,17-dione
Chemical Formula: C19H24O4
Average Molecular Weight: 316.396
Monoisotopic Molecular Weight: 316.16745
InChI Key: YUHVBHDSVLKFNI-NJSLBKSFSA-N
InChI:InChI=1S/C19H24O4/c1-11-3-7-16(21)18(23)12(11)4-5-13-14-6-8-17(22)19(14,2)10-9-15(13)20/h3,7,13-14,21,23H,4-6,8-10H2,1-2H3/t13-,14-,19-/m0/s1
CAS number: Not Available
IUPAC Name:3,4-dihydroxy-9,10-secoandrosta-1,3,5(10)-triene-9,17-dione
Traditional IUPAC Name: Not Available
SMILES:CC1(=CC=C(O)C(O)=C1CC[CH]3([CH]2(C(C)(C(=O)CC2)CCC(=O)3)))
Chemical Taxonomy
Taxonomy DescriptionThis compound belongs to the class of organic compounds known as catechols. These are compounds containing a 1,2-benzenediol moiety.
Kingdom Organic compounds
Super ClassBenzenoids
Class Phenols
Sub ClassBenzenediols
Direct Parent Catechols
Alternative Parents
Substituents
  • P-cresol
  • M-cresol
  • Catechol
  • 1-hydroxy-4-unsubstituted benzenoid
  • 1-hydroxy-2-unsubstituted benzenoid
  • Toluene
  • Monocyclic benzene moiety
  • Cyclic ketone
  • Ketone
  • Organic oxygen compound
  • Organic oxide
  • Hydrocarbon derivative
  • Organooxygen compound
  • Carbonyl group
  • Aromatic homopolycyclic compound
Molecular Framework Aromatic homopolycyclic compounds
External Descriptors
  • a 3-oxo-\u0026Delta;\u003cSUP\u003e4\u003c/SUP\u003e-steroid (CPD-13709)
Physical Properties
State: Not Available
Charge:0
Melting point: Not Available
Experimental Properties: Not Available
Predicted Properties
PropertyValueSource
Mass316.3904ChemAxon
logP3.3033ChemAxon
H-bond acceptors4ChemAxon
H-bond donors2ChemAxon
Rotatable bonds3ChemAxon
PSA74.6000ChemAxon
RO5 violations0ChemAxon
RO3 violations4ChemAxon
Refractivity89.2090ChemAxon
Atoms47ChemAxon
Rings3ChemAxon
Heavy atoms23ChemAxon
Hydrogen atoms24ChemAxon
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:
3,4-dihydroxy-9,10-secoandrosta-1,3,5(10)-triene-9,17-dione + Oxygen → Hydrogen ion + (1E,2Z)-3-hydroxy-5,9,17-trioxo-4,5:9,10-disecoandrosta-1 (10),2-dien-4-oate
3-hydroxy-9,10-secoandrosta-1,3,5(10)-triene-9,17-dione + Oxygen + FMNH(2) → Hydrogen ion + 3,4-dihydroxy-9,10-secoandrosta-1,3,5(10)-triene-9,17-dione + Water + FMN
Pathways:
Spectra
Spectra: Not Available
References
References:
Synthesis Reference: Not Available
Material Safety Data Sheet (MSDS) Not Available
External Links:
ResourceLink
CHEBI15896