6-Gingesulfonic acid (CHEM032337)

IdentificationTaxonomyBiological PropertiesPhysical PropertiesToxicity ProfileSpectraConcentrationsLinksReferencesXML
Record Information
Version1.0
Creation Date2016-05-26 03:19:06 UTC
Update Date2016-11-09 01:19:27 UTC
Accession NumberCHEM032337
Identification
Common Name6-Gingesulfonic acid
ClassSmall Molecule
Description6-Gingesulfonic acid is found in ginger. 6-Gingesulfonic acid is isolated from the rhizome of Zingiber officinale (ginger).
Contaminant Sources
  • FooDB Chemicals
Contaminant TypeNot Available
Chemical Structure
Thumb
MOLSDFPDBSMILESInChI
Synonyms
ValueSource
6-GingesulfonateGenerator
6-GingesulphonateGenerator
6-Gingesulphonic acidGenerator
1-(4-Hydroxy-3-methoxyphenyl)-3-oxodecane-5-sulfonateHMDB
1-(4-Hydroxy-3-methoxyphenyl)-3-oxodecane-5-sulphonateHMDB
1-(4-Hydroxy-3-methoxyphenyl)-3-oxodecane-5-sulphonic acidHMDB
6-Gingesulfonic acidMeSH
Chemical FormulaC17H26O6S
Average Molecular Mass358.450 g/mol
Monoisotopic Mass358.145 g/mol
CAS Registry Number145937-21-9
IUPAC Name1-(4-hydroxy-3-methoxyphenyl)-3-oxodecane-5-sulfonic acid
Traditional Name1-(4-hydroxy-3-methoxyphenyl)-3-oxodecane-5-sulfonic acid
SMILESCCCCCC(CC(=O)CCC1=CC(OC)=C(O)C=C1)S(O)(=O)=O
InChI IdentifierInChI=1S/C17H26O6S/c1-3-4-5-6-15(24(20,21)22)12-14(18)9-7-13-8-10-16(19)17(11-13)23-2/h8,10-11,15,19H,3-7,9,12H2,1-2H3,(H,20,21,22)
InChI KeyUGTSZVWDFDIWIG-UHFFFAOYSA-N
Chemical Taxonomy
Description belongs to the class of organic compounds known as methoxyphenols. Methoxyphenols are compounds containing a methoxy group attached to the benzene ring of a phenol moiety.
KingdomOrganic compounds
Super ClassBenzenoids
ClassPhenols
Sub ClassMethoxyphenols
Direct ParentMethoxyphenols
Alternative Parents
Substituents
  • Methoxyphenol
  • Phenoxy compound
  • Anisole
  • Methoxybenzene
  • Phenol ether
  • 1-hydroxy-2-unsubstituted benzenoid
  • Alkyl aryl ether
  • Monocyclic benzene moiety
  • Alkanesulfonic acid
  • Sulfonyl
  • Organic sulfonic acid or derivatives
  • Organosulfonic acid or derivatives
  • Organosulfonic acid
  • Ketone
  • Ether
  • Organooxygen compound
  • Organic oxygen compound
  • Organosulfur compound
  • Organic oxide
  • Hydrocarbon derivative
  • Carbonyl group
  • Aromatic homomonocyclic compound
Molecular FrameworkAromatic homomonocyclic compounds
External DescriptorsNot Available
Biological Properties
StatusDetected and Not Quantified
OriginNot Available
Cellular LocationsNot Available
Biofluid LocationsNot Available
Tissue LocationsNot Available
PathwaysNot Available
ApplicationsNot Available
Biological RolesNot Available
Chemical RolesNot Available
Physical Properties
StateNot Available
AppearanceNot Available
Experimental Properties
PropertyValue
Melting PointNot Available
Boiling PointNot Available
SolubilityNot Available
Predicted Properties
PropertyValueSource
Water Solubility0.12 g/LALOGPS
logP1.29ALOGPS
logP3.48ChemAxon
logS-3.5ALOGPS
pKa (Strongest Acidic)-0.87ChemAxon
pKa (Strongest Basic)-4.9ChemAxon
Physiological Charge-1ChemAxon
Hydrogen Acceptor Count6ChemAxon
Hydrogen Donor Count2ChemAxon
Polar Surface Area100.9 ŲChemAxon
Rotatable Bond Count11ChemAxon
Refractivity91.63 m³·mol⁻¹ChemAxon
Polarizability37.82 ųChemAxon
Number of Rings1ChemAxon
Bioavailability1ChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Spectra
Spectra
Spectrum TypeDescriptionSplash KeyView
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positivesplash10-004i-7931000000-1dc4f1904dcf591311ceSpectrum
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (1 TMS) - 70eV, Positivesplash10-0ul0-9384200000-dc534250acd4cbecb648Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, PositiveNot AvailableSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0a4i-0119000000-96e9101232a94c822699Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0550-2932000000-ac74e62a1d116f9b20b7Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-052n-8920000000-398f7196327f6a94183cSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-0a4i-0119000000-568e7c972c0e733670daSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-055f-3923000000-688ad5925ef7367b75dfSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-005c-3900000000-3ca4c3aea0c6162b3b6dSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-0a4i-0209000000-68e52caf52abb2389026Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-001i-9111000000-1031b3b1ed3b759f2ab4Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-001i-9410000000-c72ec7ccc2723b2caa0fSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0a4i-0669000000-1d58f1386dc9e72f3a52Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-08i9-2951000000-104bbed190e7879cf99aSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0fe0-2910000000-2e97e5cbc7d643533d34Spectrum
Toxicity Profile
Route of ExposureNot Available
Mechanism of ToxicityNot Available
MetabolismNot Available
Toxicity ValuesNot Available
Lethal DoseNot Available
Carcinogenicity (IARC Classification)Not Available
Uses/SourcesNot Available
Minimum Risk LevelNot Available
Health EffectsNot Available
SymptomsNot Available
TreatmentNot Available
Concentrations
Not Available
DrugBank IDNot Available
HMDB IDHMDB0038999
FooDB IDFDB018490
Phenol Explorer IDNot Available
KNApSAcK IDC00036619
BiGG IDNot Available
BioCyc IDNot Available
METLIN IDNot Available
PDB IDNot Available
Wikipedia LinkNot Available
Chemspider ID112684
ChEBI ID175607
PubChem Compound ID126890
Kegg Compound IDNot Available
YMDB IDNot Available
ECMDB IDNot Available
References
Synthesis ReferenceNot Available
MSDSNot Available
General References
1. Yannai, Shmuel. (2004) Dictionary of food compounds with CD-ROM: Additives, flavors, and ingredients. Boca Raton: Chapman & Hall/CRC.