karalicin (PAMDB100000)

IdentificationTaxonomyPhysical PropertiesBiological PropertiesSpectraConcentrationsLinksReferencesEnzymes Transporters
Proteins (3280)
Record Information
Version 1.0
Update Date 1/22/2018 11:54:54 AM
Metabolite IDPAMDB100000
Identification
Name: karalicin
Description:A pentitol derivative that is 3-O-acetyl-1-deoxypentitol substituted by a 4-methoxyphenyl group at position 1. Isolated from the fermentation broth of Pseudomonas fluorescens and Pseudomonas putida, it exhibits anti-HSV-1 activity.
Structure
Thumb
🔍MOLSDFPDBSMILESInChIView Structure
Synonyms:
  • [1,2,4-trihydroxy-5-(4-methoxyphenyl)pentan-3-yl] acetate
Chemical Formula: C14H20O6
Average Molecular Weight: 284.305
Monoisotopic Molecular Weight: 284.126
InChI Key: JATBUOZGJQJSGA-UHFFFAOYSA-N
InChI:InChI=1S/C14H20O6/c1-9(16)20-14(13(18)8-15)12(17)7-10-3-5-11(19-2)6-4-10/h3-6,12-15,17-18H,7-8H2,1-2H3
CAS number: Not Available
IUPAC Name:3-O-acetyl-1-deoxy-1-(4-methoxyphenyl)pentitol
Traditional IUPAC Name: Not Available
SMILES:COc1ccc(CC(O)C(OC(C)=O)C(O)CO)cc1
Chemical Taxonomy
Taxonomy DescriptionThis compound belongs to the class of organic compounds known as fatty alcohols. These are aliphatic alcohols consisting of a chain of a least six carbon atoms.
Kingdom Organic compounds
Super ClassLipids and lipid-like molecules
Class Fatty Acyls
Sub ClassFatty alcohols
Direct Parent Fatty alcohols
Alternative Parents
Substituents
  • Fatty alcohol
  • Phenoxy compound
  • Anisole
  • Methoxybenzene
  • Phenol ether
  • Alkyl aryl ether
  • Monocyclic benzene moiety
  • Benzenoid
  • Secondary alcohol
  • Carboxylic acid ester
  • Carboxylic acid derivative
  • Polyol
  • Monocarboxylic acid or derivatives
  • Ether
  • Alcohol
  • Organooxygen compound
  • Primary alcohol
  • Carbonyl group
  • Hydrocarbon derivative
  • Organic oxide
  • Organic oxygen compound
  • Aromatic homomonocyclic compound
Molecular Framework Aromatic homomonocyclic compounds
External Descriptors
  • acetate ester, monomethoxybenzene, triol, pentitol derivative (CHEBI:66140)
Physical Properties
State: Not Available
Charge:0
Melting point: Not Available
Experimental Properties: Not Available
Predicted Properties
PropertyValueSource
Mass284.3043ChemAxon
logP-0.1165ChemAxon
H-bond acceptors6ChemAxon
H-bond donors3ChemAxon
Rotatable bonds8ChemAxon
PSA96.2200ChemAxon
RO5 violations0ChemAxon
RO3 violations3ChemAxon
Refractivity71.5124ChemAxon
Atoms40ChemAxon
Rings1ChemAxon
Heavy atoms20ChemAxon
Hydrogen atoms20ChemAxon
Heteroatoms6ChemAxon
N/O atoms6ChemAxon
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:
Pathways:
    Spectra
    Spectra: Not Available
    References
    References:
    • Lampis, G., et al. "Karalicin, a new biologically active compound from Pseudomonas fluorescens/putida." The Journal of antibiotics 49.3 (1996): 263-266. Pubmed: 8626242
    Synthesis Reference: Not Available
    Material Safety Data Sheet (MSDS) Not Available
    External Links: Not Available