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Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2012-09-12 00:20:50 UTC
Update Date2022-03-07 02:56:01 UTC
HMDB IDHMDB0038999
Secondary Accession Numbers
  • HMDB38999
Metabolite Identification
Common Name6-Gingesulfonic acid
Description6-Gingesulfonic acid, also known as 6-gingesulfonate, 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. 6-Gingesulfonic acid has been detected, but not quantified in, gingers (Zingiber officinale) and herbs and spices. This could make 6-gingesulfonic acid a potential biomarker for the consumption of these foods. Based on a literature review very few articles have been published on 6-Gingesulfonic acid.
Structure
Data?1563863294
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 Weight358.45
Monoisotopic Molecular Weight358.145009254
IUPAC Name1-(4-hydroxy-3-methoxyphenyl)-3-oxodecane-5-sulfonic acid
Traditional Name1-(4-hydroxy-3-methoxyphenyl)-3-oxodecane-5-sulfonic acid
CAS Registry Number145937-21-9
SMILES
CCCCCC(CC(=O)CCC1=CC(OC)=C(O)C=C1)S(O)(=O)=O
InChI Identifier
InChI=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
Ontology
Not AvailableNot Available
Physical Properties
StateNot Available
Experimental Molecular Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling PointNot AvailableNot Available
Water Solubility821.6 mg/L @ 25 °C (est)The Good Scents Company Information System
LogPNot AvailableNot Available
Experimental Chromatographic PropertiesNot Available
Predicted Molecular 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
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Predicted Chromatographic Properties

Predicted Collision Cross Sections

PredictorAdduct TypeCCS Value (Å2)Reference
DarkChem[M+H]+185.90431661259
DarkChem[M-H]-183.80531661259
DeepCCS[M+H]+191.53430932474
DeepCCS[M-H]-189.17630932474
DeepCCS[M-2H]-222.06330932474
DeepCCS[M+Na]+197.62730932474
AllCCS[M+H]+187.932859911
AllCCS[M+H-H2O]+185.132859911
AllCCS[M+NH4]+190.532859911
AllCCS[M+Na]+191.232859911
AllCCS[M-H]-186.432859911
AllCCS[M+Na-2H]-187.432859911
AllCCS[M+HCOO]-188.732859911

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
6-Gingesulfonic acidCCCCCC(CC(=O)CCC1=CC(OC)=C(O)C=C1)S(O)(=O)=O5301.0Standard polar33892256
6-Gingesulfonic acidCCCCCC(CC(=O)CCC1=CC(OC)=C(O)C=C1)S(O)(=O)=O2718.6Standard non polar33892256
6-Gingesulfonic acidCCCCCC(CC(=O)CCC1=CC(OC)=C(O)C=C1)S(O)(=O)=O2836.9Semi standard non polar33892256

Derivatized

Derivative Name / StructureSMILESKovats RI ValueColumn TypeReference
6-Gingesulfonic acid,1TMS,isomer #1CCCCCC(CC(=O)CCC1=CC=C(O[Si](C)(C)C)C(OC)=C1)S(=O)(=O)O2897.4Semi standard non polar33892256
6-Gingesulfonic acid,1TMS,isomer #2CCCCCC(CC(=O)CCC1=CC=C(O)C(OC)=C1)S(=O)(=O)O[Si](C)(C)C2843.6Semi standard non polar33892256
6-Gingesulfonic acid,1TMS,isomer #3CCCCCC(CC(=CCC1=CC=C(O)C(OC)=C1)O[Si](C)(C)C)S(=O)(=O)O3003.2Semi standard non polar33892256
6-Gingesulfonic acid,1TMS,isomer #4CCCCCC(C=C(CCC1=CC=C(O)C(OC)=C1)O[Si](C)(C)C)S(=O)(=O)O2992.8Semi standard non polar33892256
6-Gingesulfonic acid,2TMS,isomer #1CCCCCC(CC(=O)CCC1=CC=C(O[Si](C)(C)C)C(OC)=C1)S(=O)(=O)O[Si](C)(C)C2866.8Semi standard non polar33892256
6-Gingesulfonic acid,2TMS,isomer #1CCCCCC(CC(=O)CCC1=CC=C(O[Si](C)(C)C)C(OC)=C1)S(=O)(=O)O[Si](C)(C)C2981.6Standard non polar33892256
6-Gingesulfonic acid,2TMS,isomer #2CCCCCC(CC(=CCC1=CC=C(O[Si](C)(C)C)C(OC)=C1)O[Si](C)(C)C)S(=O)(=O)O2999.5Semi standard non polar33892256
6-Gingesulfonic acid,2TMS,isomer #2CCCCCC(CC(=CCC1=CC=C(O[Si](C)(C)C)C(OC)=C1)O[Si](C)(C)C)S(=O)(=O)O3037.9Standard non polar33892256
6-Gingesulfonic acid,2TMS,isomer #3CCCCCC(C=C(CCC1=CC=C(O[Si](C)(C)C)C(OC)=C1)O[Si](C)(C)C)S(=O)(=O)O2981.9Semi standard non polar33892256
6-Gingesulfonic acid,2TMS,isomer #3CCCCCC(C=C(CCC1=CC=C(O[Si](C)(C)C)C(OC)=C1)O[Si](C)(C)C)S(=O)(=O)O3037.7Standard non polar33892256
6-Gingesulfonic acid,2TMS,isomer #4CCCCCC(CC(=CCC1=CC=C(O)C(OC)=C1)O[Si](C)(C)C)S(=O)(=O)O[Si](C)(C)C3002.1Semi standard non polar33892256
6-Gingesulfonic acid,2TMS,isomer #4CCCCCC(CC(=CCC1=CC=C(O)C(OC)=C1)O[Si](C)(C)C)S(=O)(=O)O[Si](C)(C)C2999.3Standard non polar33892256
6-Gingesulfonic acid,2TMS,isomer #5CCCCCC(C=C(CCC1=CC=C(O)C(OC)=C1)O[Si](C)(C)C)S(=O)(=O)O[Si](C)(C)C2986.8Semi standard non polar33892256
6-Gingesulfonic acid,2TMS,isomer #5CCCCCC(C=C(CCC1=CC=C(O)C(OC)=C1)O[Si](C)(C)C)S(=O)(=O)O[Si](C)(C)C3024.1Standard non polar33892256
6-Gingesulfonic acid,3TMS,isomer #1CCCCCC(CC(=CCC1=CC=C(O[Si](C)(C)C)C(OC)=C1)O[Si](C)(C)C)S(=O)(=O)O[Si](C)(C)C3022.1Semi standard non polar33892256
6-Gingesulfonic acid,3TMS,isomer #1CCCCCC(CC(=CCC1=CC=C(O[Si](C)(C)C)C(OC)=C1)O[Si](C)(C)C)S(=O)(=O)O[Si](C)(C)C3099.2Standard non polar33892256
6-Gingesulfonic acid,3TMS,isomer #2CCCCCC(C=C(CCC1=CC=C(O[Si](C)(C)C)C(OC)=C1)O[Si](C)(C)C)S(=O)(=O)O[Si](C)(C)C3018.3Semi standard non polar33892256
6-Gingesulfonic acid,3TMS,isomer #2CCCCCC(C=C(CCC1=CC=C(O[Si](C)(C)C)C(OC)=C1)O[Si](C)(C)C)S(=O)(=O)O[Si](C)(C)C3111.8Standard non polar33892256
6-Gingesulfonic acid,1TBDMS,isomer #1CCCCCC(CC(=O)CCC1=CC=C(O[Si](C)(C)C(C)(C)C)C(OC)=C1)S(=O)(=O)O3157.5Semi standard non polar33892256
6-Gingesulfonic acid,1TBDMS,isomer #2CCCCCC(CC(=O)CCC1=CC=C(O)C(OC)=C1)S(=O)(=O)O[Si](C)(C)C(C)(C)C3097.3Semi standard non polar33892256
6-Gingesulfonic acid,1TBDMS,isomer #3CCCCCC(CC(=CCC1=CC=C(O)C(OC)=C1)O[Si](C)(C)C(C)(C)C)S(=O)(=O)O3266.2Semi standard non polar33892256
6-Gingesulfonic acid,1TBDMS,isomer #4CCCCCC(C=C(CCC1=CC=C(O)C(OC)=C1)O[Si](C)(C)C(C)(C)C)S(=O)(=O)O3273.0Semi standard non polar33892256
6-Gingesulfonic acid,2TBDMS,isomer #1CCCCCC(CC(=O)CCC1=CC=C(O[Si](C)(C)C(C)(C)C)C(OC)=C1)S(=O)(=O)O[Si](C)(C)C(C)(C)C3356.2Semi standard non polar33892256
6-Gingesulfonic acid,2TBDMS,isomer #1CCCCCC(CC(=O)CCC1=CC=C(O[Si](C)(C)C(C)(C)C)C(OC)=C1)S(=O)(=O)O[Si](C)(C)C(C)(C)C3489.7Standard non polar33892256
6-Gingesulfonic acid,2TBDMS,isomer #2CCCCCC(CC(=CCC1=CC=C(O[Si](C)(C)C(C)(C)C)C(OC)=C1)O[Si](C)(C)C(C)(C)C)S(=O)(=O)O3491.7Semi standard non polar33892256
6-Gingesulfonic acid,2TBDMS,isomer #2CCCCCC(CC(=CCC1=CC=C(O[Si](C)(C)C(C)(C)C)C(OC)=C1)O[Si](C)(C)C(C)(C)C)S(=O)(=O)O3540.7Standard non polar33892256
6-Gingesulfonic acid,2TBDMS,isomer #3CCCCCC(C=C(CCC1=CC=C(O[Si](C)(C)C(C)(C)C)C(OC)=C1)O[Si](C)(C)C(C)(C)C)S(=O)(=O)O3486.3Semi standard non polar33892256
6-Gingesulfonic acid,2TBDMS,isomer #3CCCCCC(C=C(CCC1=CC=C(O[Si](C)(C)C(C)(C)C)C(OC)=C1)O[Si](C)(C)C(C)(C)C)S(=O)(=O)O3549.0Standard non polar33892256
6-Gingesulfonic acid,2TBDMS,isomer #4CCCCCC(CC(=CCC1=CC=C(O)C(OC)=C1)O[Si](C)(C)C(C)(C)C)S(=O)(=O)O[Si](C)(C)C(C)(C)C3465.5Semi standard non polar33892256
6-Gingesulfonic acid,2TBDMS,isomer #4CCCCCC(CC(=CCC1=CC=C(O)C(OC)=C1)O[Si](C)(C)C(C)(C)C)S(=O)(=O)O[Si](C)(C)C(C)(C)C3508.7Standard non polar33892256
6-Gingesulfonic acid,2TBDMS,isomer #5CCCCCC(C=C(CCC1=CC=C(O)C(OC)=C1)O[Si](C)(C)C(C)(C)C)S(=O)(=O)O[Si](C)(C)C(C)(C)C3454.4Semi standard non polar33892256
6-Gingesulfonic acid,2TBDMS,isomer #5CCCCCC(C=C(CCC1=CC=C(O)C(OC)=C1)O[Si](C)(C)C(C)(C)C)S(=O)(=O)O[Si](C)(C)C(C)(C)C3535.6Standard non polar33892256
6-Gingesulfonic acid,3TBDMS,isomer #1CCCCCC(CC(=CCC1=CC=C(O[Si](C)(C)C(C)(C)C)C(OC)=C1)O[Si](C)(C)C(C)(C)C)S(=O)(=O)O[Si](C)(C)C(C)(C)C3709.4Semi standard non polar33892256
6-Gingesulfonic acid,3TBDMS,isomer #1CCCCCC(CC(=CCC1=CC=C(O[Si](C)(C)C(C)(C)C)C(OC)=C1)O[Si](C)(C)C(C)(C)C)S(=O)(=O)O[Si](C)(C)C(C)(C)C3825.8Standard non polar33892256
6-Gingesulfonic acid,3TBDMS,isomer #2CCCCCC(C=C(CCC1=CC=C(O[Si](C)(C)C(C)(C)C)C(OC)=C1)O[Si](C)(C)C(C)(C)C)S(=O)(=O)O[Si](C)(C)C(C)(C)C3691.2Semi standard non polar33892256
6-Gingesulfonic acid,3TBDMS,isomer #2CCCCCC(C=C(CCC1=CC=C(O[Si](C)(C)C(C)(C)C)C(OC)=C1)O[Si](C)(C)C(C)(C)C)S(=O)(=O)O[Si](C)(C)C(C)(C)C3848.5Standard non polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted GC-MSPredicted GC-MS Spectrum - 6-Gingesulfonic acid GC-MS (Non-derivatized) - 70eV, Positivesplash10-004i-7931000000-1dc4f1904dcf591311ce2017-09-01Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 6-Gingesulfonic acid GC-MS (1 TMS) - 70eV, Positivesplash10-0ul0-9384200000-dc534250acd4cbecb6482017-10-06Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 6-Gingesulfonic acid GC-MS (Non-derivatized) - 70eV, PositiveNot Available2021-10-12Wishart LabView Spectrum

MS/MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 6-Gingesulfonic acid 10V, Positive-QTOFsplash10-0a4i-0119000000-96e9101232a94c8226992015-04-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 6-Gingesulfonic acid 20V, Positive-QTOFsplash10-0550-2932000000-ac74e62a1d116f9b20b72015-04-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 6-Gingesulfonic acid 40V, Positive-QTOFsplash10-052n-8920000000-398f7196327f6a94183c2015-04-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 6-Gingesulfonic acid 10V, Negative-QTOFsplash10-0a4i-0119000000-568e7c972c0e733670da2015-04-25Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 6-Gingesulfonic acid 20V, Negative-QTOFsplash10-055f-3923000000-688ad5925ef7367b75df2015-04-25Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 6-Gingesulfonic acid 40V, Negative-QTOFsplash10-005c-3900000000-3ca4c3aea0c6162b3b6d2015-04-25Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 6-Gingesulfonic acid 10V, Negative-QTOFsplash10-0a4i-0209000000-68e52caf52abb23890262021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 6-Gingesulfonic acid 20V, Negative-QTOFsplash10-001i-9111000000-1031b3b1ed3b759f2ab42021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 6-Gingesulfonic acid 40V, Negative-QTOFsplash10-001i-9410000000-c72ec7ccc2723b2caa0f2021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 6-Gingesulfonic acid 10V, Positive-QTOFsplash10-0a4i-0669000000-1d58f1386dc9e72f3a522021-09-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 6-Gingesulfonic acid 20V, Positive-QTOFsplash10-08i9-2951000000-104bbed190e7879cf99a2021-09-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 6-Gingesulfonic acid 40V, Positive-QTOFsplash10-0fe0-2910000000-2e97e5cbc7d643533d342021-09-23Wishart LabView Spectrum
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 IDFDB018490
KNApSAcK IDC00036619
Chemspider ID112684
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound126890
PDB IDNot Available
ChEBI ID175607
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB IDNot Available
Good Scents IDrw1873381
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.. .