salicyl-6-hydroxy-2-cyclohexene-on-oyl (PAMDB120434)

IdentificationTaxonomyPhysical PropertiesBiological PropertiesSpectraConcentrationsLinksReferencesEnzymes Transporters
Proteins (3280)
Record Information
Version 1.0
Update Date 1/22/2018 12:54:54 PM
Metabolite IDPAMDB120434
Identification
Name: salicyl-6-hydroxy-2-cyclohexene-on-oyl
Description:Not Available
Structure
Thumb
🔍MOLSDFPDBSMILESInChIView Structure
Synonyms:
  • salicyl-HCH
  • 2-cyclohexene-1-carboxylic acid
  • 1-hydroxy-6-oxo-, (2-hydroxyphenyl)methyl esteracylsaligenin
Chemical Formula: C14H14O5
Average Molecular Weight: 262.262
Monoisotopic Molecular Weight: 262.08414
InChI Key: WYYMYYOXCOEMCU-UHFFFAOYSA-N
InChI:InChI=1S/C14H14O5/c15-11-6-2-1-5-10(11)9-19-13(17)14(18)8-4-3-7-12(14)16/h1-2,4-6,8,15,18H,3,7,9H2
CAS number: Not Available
IUPAC Name:Not Available
Traditional IUPAC Name: Not Available
SMILES:C(C1(O)(C(=O)CCC=C1))(OCC2(C(O)=CC=CC=2))=O
Chemical Taxonomy
Taxonomy DescriptionThis compound belongs to the class of organic compounds known as benzyloxycarbonyls. These are organic compounds containing a carbonyl group substituted with a benzyloxyl group.
Kingdom Organic compounds
Super ClassBenzenoids
Class Benzene and substituted derivatives
Sub ClassBenzyloxycarbonyls
Direct Parent Benzyloxycarbonyls
Alternative Parents
Substituents
  • Benzyloxycarbonyl
  • 1-hydroxy-4-unsubstituted benzenoid
  • 1-hydroxy-2-unsubstituted benzenoid
  • Cyclohexenone
  • Phenol
  • Acyloin
  • Tertiary alcohol
  • Cyclic ketone
  • Carboxylic acid ester
  • Ketone
  • Carboxylic acid derivative
  • Monocarboxylic acid or derivatives
  • Organic oxygen compound
  • Organooxygen compound
  • Hydrocarbon derivative
  • Carbonyl group
  • Organic oxide
  • Alcohol
  • Aromatic homomonocyclic compound
Molecular Framework Aromatic homomonocyclic compounds
External Descriptors
  • an aromatic compound (CPD-13174)
Physical Properties
State: Not Available
Charge:0
Melting point: Not Available
Experimental Properties: Not Available
Predicted Properties
PropertyValueSource
Molecular Weight262.261 g/molPubChem
XLogP3-AA1.3 PubChem
Hydrogen Bond Donor Count2 PubChem
Hydrogen Bond Acceptor Count5 PubChem
Rotatable Bond Count4 PubChem
Exact Mass262.084 g/molPubChem
Monoisotopic Mass262.084 g/molPubChem
Topological Polar Surface Area83.8 A^2PubChem
Heavy Atom Count19 PubChem
Formal Charge0 PubChem
Complexity389 PubChem
Isotope Atom Count0 PubChem
Defined Atom Stereocenter Count0 PubChem
Undefined Atom Stereocenter Count1 PubChem
Defined Bond Stereocenter Count0 PubChem
Undefined Bond Stereocenter Count0 PubChem
Covalently-Bonded Unit Count1 PubChem
Biological Properties
Cellular Locations: Not Available
Reactions:
salicyl-6-hydroxy-2-cyclohexene-on-oyl + Water → 6-hydroxy-2-cyclohexen-one-carboxylate + salicyl alcohol + Hydrogen ion
Pathways:
    Spectra
    Spectra: Not Available
    References
    References: Not Available
    Synthesis Reference: Not Available
    Material Safety Data Sheet (MSDS) Not Available
    External Links:
    ResourceLink
    PUBCHEM14731723
    CAS529507-98-0