Hmdb loader
Show more...Show more...Show more...
Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2012-09-11 18:47:52 UTC
Update Date2022-03-07 02:53:57 UTC
HMDB IDHMDB0034023
Secondary Accession Numbers
  • HMDB34023
Metabolite Identification
Common NameIsosalicin
DescriptionIsosalicin belongs to the class of organic compounds known as o-glycosyl compounds. These are glycoside in which a sugar group is bonded through one carbon to another group via a O-glycosidic bond. Isosalicin has been detected, but not quantified in, several different foods, such as black tea, teas (Camellia sinensis), alcoholic beverages, red tea, and herbal tea. This could make isosalicin a potential biomarker for the consumption of these foods. Based on a literature review very few articles have been published on Isosalicin.
Structure
Thumb
Synonyms
ValueSource
1-Methyl-4-cyanobenzeneHMDB
4-CyanotolueneHMDB
4-Methyl-benzonitrileHMDB
4-MethylbenzonitrileHMDB
4-MethylcyanobenzeneHMDB
4-ToluenkarbonitrilHMDB
4-TolunitrileHMDB
Nitril kyseliny P-toluyloveHMDB
P-CyanotolueneHMDB
P-MethylbenzonitrileHMDB
P-ToluenenitrileHMDB
P-Toluic nitrileHMDB
P-TolunitrilHMDB
P-TolunitrileHMDB
P-ToluonitrileHMDB
P-TolylnitrileHMDB
Chemical FormulaC13H18O7
Average Molecular Weight286.2778
Monoisotopic Molecular Weight286.10525293
IUPAC Name2-(hydroxymethyl)-6-[(2-hydroxyphenyl)methoxy]oxane-3,4,5-triol
Traditional Name2-(hydroxymethyl)-6-[(2-hydroxyphenyl)methoxy]oxane-3,4,5-triol
CAS Registry Number7724-09-6
SMILES
OCC1OC(OCC2=CC=CC=C2O)C(O)C(O)C1O
InChI Identifier
InChI=1S/C13H18O7/c14-5-9-10(16)11(17)12(18)13(20-9)19-6-7-3-1-2-4-8(7)15/h1-4,9-18H,5-6H2
InChI KeyVBSPBYNZPRRGSB-UHFFFAOYSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as o-glycosyl compounds. These are glycoside in which a sugar group is bonded through one carbon to another group via a O-glycosidic bond.
KingdomOrganic compounds
Super ClassOrganic oxygen compounds
ClassOrganooxygen compounds
Sub ClassCarbohydrates and carbohydrate conjugates
Direct ParentO-glycosyl compounds
Alternative Parents
Substituents
  • O-glycosyl compound
  • 1-hydroxy-4-unsubstituted benzenoid
  • 1-hydroxy-2-unsubstituted benzenoid
  • Phenol
  • Monocyclic benzene moiety
  • Monosaccharide
  • Benzenoid
  • Oxane
  • Secondary alcohol
  • Acetal
  • Oxacycle
  • Organoheterocyclic compound
  • Polyol
  • Alcohol
  • Primary alcohol
  • Hydrocarbon derivative
  • Aromatic heteromonocyclic compound
Molecular FrameworkAromatic heteromonocyclic compounds
External DescriptorsNot Available
Ontology
Physiological effectNot Available
Disposition
ProcessNot Available
Role
Physical Properties
StateSolid
Experimental Molecular Properties
PropertyValueReference
Melting Point66 - 68 °CNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogPNot AvailableNot Available
Experimental Chromatographic PropertiesNot Available
Predicted Molecular Properties
Predicted Chromatographic Properties
Spectra
Biological Properties
Cellular Locations
  • Cytoplasm
  • Extracellular
Biospecimen LocationsNot Available
Tissue LocationsNot Available
Pathways
Normal Concentrations
Not Available
Abnormal Concentrations
Not Available
Associated Disorders and Diseases
Disease ReferencesNone
Associated OMIM IDsNone
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FooDB IDFDB012261
KNApSAcK IDC00056294
Chemspider IDNot Available
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound12304407
PDB IDNot Available
ChEBI IDNot Available
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB IDNot Available
Good Scents IDNot Available
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Not Available
General References
  1. (). Yannai, Shmuel. (2004) Dictionary of food compounds with CD-ROM: Additives, flavors, and ingredients. Boca Raton: Chapman & Hall/CRC.. .