2,5-dihydroxy-3-methanesulfinylbenzyl alcohol (PAMDB100057)

IdentificationTaxonomyPhysical PropertiesBiological PropertiesSpectraConcentrationsLinksReferencesEnzymes Transporters
Proteins (3280)
Record Information
Version 1.0
Update Date 1/22/2018 11:54:54 AM
Metabolite IDPAMDB100057
Identification
Name: 2,5-dihydroxy-3-methanesulfinylbenzyl alcohol
Description:A benzyl alcohol with hydroxy substituents at positions 2 and 5 and a methanesulfinyl group at position 3. It is a fungal secondary metabolite from Ampelomyces sp. SC0307 and has antibacterial activity against Escherichia coli, Pseudomona
Structure
Thumb
🔍MOLSDFPDBSMILESInChIView Structure
Synonyms:Not Available
Chemical Formula: C8H10O4S
Average Molecular Weight: 202.228
Monoisotopic Molecular Weight: 202.03
InChI Key: NADRVFUNXRGAII-UHFFFAOYSA-N
InChI:InChI=1S/C8H10O4S/c1-13(12)7-3-6(10)2-5(4-9)8(7)11/h2-3,9-11H,4H2,1H3
CAS number: Not Available
IUPAC Name:2-(hydroxymethyl)-6-(methylsulfinyl)benzene-1,4-diol
Traditional IUPAC Name: Not Available
SMILES:CS(=O)c1cc(O)cc(CO)c1O
Chemical Taxonomy
Taxonomy DescriptionThis compound belongs to the class of organic compounds known as phenyl sulfoxides. These are organosulfur compounds containing a sulfoxide group substituted with a phenyl group.
Kingdom Organic compounds
Super ClassBenzenoids
Class Benzene and substituted derivatives
Sub ClassPhenyl sulfoxides
Direct Parent Phenyl sulfoxides
Alternative Parents
Substituents
  • Phenyl sulfoxide
  • Benzyl alcohol
  • Hydroquinone
  • 1-hydroxy-2-unsubstituted benzenoid
  • Phenol
  • Sulfoxide
  • Sulfinyl compound
  • Alcohol
  • Aromatic alcohol
  • Primary alcohol
  • Hydrocarbon derivative
  • Organosulfur compound
  • Organooxygen compound
  • Organic oxide
  • Organic oxygen compound
  • Aromatic homomonocyclic compound
Molecular Framework Aromatic homomonocyclic compounds
External Descriptors
  • benzyl alcohols, sulfoxide, hydroquinones (CHEBI:65779)
Physical Properties
State: Not Available
Charge:0
Melting point: Not Available
Experimental Properties: Not Available
Predicted Properties
PropertyValueSource
Mass202.2297ChemAxon
logP1.1932ChemAxon
H-bond acceptors4ChemAxon
H-bond donors3ChemAxon
Rotatable bonds2ChemAxon
PSA96.9700ChemAxon
RO5 violations0ChemAxon
RO3 violations2ChemAxon
Refractivity49.0233ChemAxon
Atoms23ChemAxon
Rings1ChemAxon
Heavy atoms13ChemAxon
Hydrogen atoms10ChemAxon
Heteroatoms5ChemAxon
N/O atoms4ChemAxon
Inorganic atoms0ChemAxon
Halogen atoms0ChemAxon
Chiral centers1ChemAxon
R/S chiral centers0ChemAxon
Unknown chiral centers0ChemAxon
Undefined chiral centers1ChemAxon
Stereo double bonds0ChemAxon
Cis/trans stereo double bonds0ChemAxon
Unknown stereo double bonds0ChemAxon
Undefined stereo double bonds 0ChemAxon
Biological Properties
Cellular Locations: Not Available
Reactions:
Pathways:
    Spectra
    Spectra: Not Available
    References
    References:
    • Zhang H, Xie H, Qiu SX, Xue J, Wei X. Heteroatom-containing antibacterial phenolic metabolites from a terrestrial Ampelomyces fungus. Biosci Biotechnol Biochem. 2008 Jul;72(7):1746-9. Pubmed: 18603789
    Synthesis Reference: Not Available
    Material Safety Data Sheet (MSDS) Not Available
    External Links: Not Available