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Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2012-09-11 22:26:25 UTC
Update Date2022-03-07 02:55:14 UTC
HMDB IDHMDB0037200
Secondary Accession Numbers
  • HMDB37200
Metabolite Identification
Common Name2-Galloyl-1,4-galactarolactone methyl ester
Description2-Galloyl-1,4-galactarolactone methyl ester belongs to the class of organic compounds known as galloyl esters. These are organic compounds that contain an ester derivative of 3,4,5-trihydroxybenzoic acid. 2-Galloyl-1,4-galactarolactone methyl ester has been detected, but not quantified in, fruits. This could make 2-galloyl-1,4-galactarolactone methyl ester a potential biomarker for the consumption of these foods. Based on a literature review very few articles have been published on 2-Galloyl-1,4-galactarolactone methyl ester.
Structure
Thumb
Synonyms
ValueSource
4-Hydroxy-5-(1-hydroxy-2-methoxy-2-oxoethyl)-2-oxooxolan-3-yl 3,4,5-trihydroxybenzoic acidHMDB
Chemical FormulaC14H14O11
Average Molecular Weight358.2544
Monoisotopic Molecular Weight358.05361129
IUPAC Name4-hydroxy-5-(1-hydroxy-2-methoxy-2-oxoethyl)-2-oxooxolan-3-yl 3,4,5-trihydroxybenzoate
Traditional Name4-hydroxy-5-(1-hydroxy-2-methoxy-2-oxoethyl)-2-oxooxolan-3-yl 3,4,5-trihydroxybenzoate
CAS Registry NumberNot Available
SMILES
COC(=O)C(O)C1OC(=O)C(OC(=O)C2=CC(O)=C(O)C(O)=C2)C1O
InChI Identifier
InChI=1S/C14H14O11/c1-23-13(21)9(19)10-8(18)11(14(22)24-10)25-12(20)4-2-5(15)7(17)6(16)3-4/h2-3,8-11,15-19H,1H3
InChI KeyDTDWLEXEERIYFQ-UHFFFAOYSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as galloyl esters. These are organic compounds that contain an ester derivative of 3,4,5-trihydroxybenzoic acid.
KingdomOrganic compounds
Super ClassBenzenoids
ClassBenzene and substituted derivatives
Sub ClassBenzoic acids and derivatives
Direct ParentGalloyl esters
Alternative Parents
Substituents
  • Galloyl ester
  • P-hydroxybenzoic acid alkyl ester
  • M-hydroxybenzoic acid ester
  • P-hydroxybenzoic acid ester
  • Benzoate ester
  • Benzenetriol
  • Tricarboxylic acid or derivatives
  • Pyrogallol derivative
  • Benzoyl
  • 1-hydroxy-4-unsubstituted benzenoid
  • 1-hydroxy-2-unsubstituted benzenoid
  • Phenol
  • Gamma butyrolactone
  • Methyl ester
  • Tetrahydrofuran
  • Carboxylic acid ester
  • Lactone
  • Secondary alcohol
  • Oxacycle
  • Carboxylic acid derivative
  • Organoheterocyclic compound
  • Polyol
  • Organooxygen compound
  • Alcohol
  • Carbonyl group
  • Hydrocarbon derivative
  • Organic oxide
  • Organic oxygen compound
  • Aromatic heteromonocyclic compound
Molecular FrameworkAromatic heteromonocyclic compounds
External DescriptorsNot Available
Ontology
Physiological effectNot Available
Disposition
ProcessNot Available
Role
Physical Properties
StateNot Available
Experimental Molecular Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogPNot AvailableNot Available
Experimental Chromatographic PropertiesNot Available
Predicted Molecular Properties
PropertyValueSource
Water Solubility8.89 g/LALOGPS
logP0.38ALOGPS
logP-0.69ChemAxon
logS-1.6ALOGPS
pKa (Strongest Acidic)8.1ChemAxon
pKa (Strongest Basic)-3.8ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count8ChemAxon
Hydrogen Donor Count5ChemAxon
Polar Surface Area180.05 ŲChemAxon
Rotatable Bond Count6ChemAxon
Refractivity75.18 m³·mol⁻¹ChemAxon
Polarizability31.28 ųChemAxon
Number of Rings2ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Predicted Chromatographic Properties

Predicted Collision Cross Sections

PredictorAdduct TypeCCS Value (Å2)Reference
DarkChem[M+H]+182.91531661259
DarkChem[M-H]-176.77531661259
DeepCCS[M+H]+175.79530932474
DeepCCS[M-H]-173.43730932474
DeepCCS[M-2H]-207.57430932474
DeepCCS[M+Na]+183.04130932474
AllCCS[M+H]+178.532859911
AllCCS[M+H-H2O]+175.732859911
AllCCS[M+NH4]+181.232859911
AllCCS[M+Na]+181.932859911
AllCCS[M-H]-176.032859911
AllCCS[M+Na-2H]-175.932859911
AllCCS[M+HCOO]-175.932859911

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
2-Galloyl-1,4-galactarolactone methyl esterCOC(=O)C(O)C1OC(=O)C(OC(=O)C2=CC(O)=C(O)C(O)=C2)C1O4771.1Standard polar33892256
2-Galloyl-1,4-galactarolactone methyl esterCOC(=O)C(O)C1OC(=O)C(OC(=O)C2=CC(O)=C(O)C(O)=C2)C1O2911.1Standard non polar33892256
2-Galloyl-1,4-galactarolactone methyl esterCOC(=O)C(O)C1OC(=O)C(OC(=O)C2=CC(O)=C(O)C(O)=C2)C1O3053.8Semi standard non polar33892256

Derivatized

Derivative Name / StructureSMILESKovats RI ValueColumn TypeReference
2-Galloyl-1,4-galactarolactone methyl ester,1TMS,isomer #1COC(=O)C(O[Si](C)(C)C)C1OC(=O)C(OC(=O)C2=CC(O)=C(O)C(O)=C2)C1O3015.1Semi standard non polar33892256
2-Galloyl-1,4-galactarolactone methyl ester,1TMS,isomer #2COC(=O)C(O)C1OC(=O)C(OC(=O)C2=CC(O)=C(O)C(O[Si](C)(C)C)=C2)C1O2909.6Semi standard non polar33892256
2-Galloyl-1,4-galactarolactone methyl ester,1TMS,isomer #3COC(=O)C(O)C1OC(=O)C(OC(=O)C2=CC(O)=C(O[Si](C)(C)C)C(O)=C2)C1O2965.5Semi standard non polar33892256
2-Galloyl-1,4-galactarolactone methyl ester,1TMS,isomer #4COC(=O)C(O)C1OC(=O)C(OC(=O)C2=CC(O)=C(O)C(O)=C2)C1O[Si](C)(C)C2994.4Semi standard non polar33892256
2-Galloyl-1,4-galactarolactone methyl ester,2TMS,isomer #1COC(=O)C(O[Si](C)(C)C)C1OC(=O)C(OC(=O)C2=CC(O)=C(O)C(O[Si](C)(C)C)=C2)C1O2905.8Semi standard non polar33892256
2-Galloyl-1,4-galactarolactone methyl ester,2TMS,isomer #2COC(=O)C(O[Si](C)(C)C)C1OC(=O)C(OC(=O)C2=CC(O)=C(O[Si](C)(C)C)C(O)=C2)C1O2973.1Semi standard non polar33892256
2-Galloyl-1,4-galactarolactone methyl ester,2TMS,isomer #3COC(=O)C(O[Si](C)(C)C)C1OC(=O)C(OC(=O)C2=CC(O)=C(O)C(O)=C2)C1O[Si](C)(C)C3001.1Semi standard non polar33892256
2-Galloyl-1,4-galactarolactone methyl ester,2TMS,isomer #4COC(=O)C(O)C1OC(=O)C(OC(=O)C2=CC(O[Si](C)(C)C)=C(O)C(O[Si](C)(C)C)=C2)C1O2975.7Semi standard non polar33892256
2-Galloyl-1,4-galactarolactone methyl ester,2TMS,isomer #5COC(=O)C(O)C1OC(=O)C(OC(=O)C2=CC(O)=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C2)C1O2955.1Semi standard non polar33892256
2-Galloyl-1,4-galactarolactone methyl ester,2TMS,isomer #6COC(=O)C(O)C1OC(=O)C(OC(=O)C2=CC(O)=C(O)C(O[Si](C)(C)C)=C2)C1O[Si](C)(C)C2887.5Semi standard non polar33892256
2-Galloyl-1,4-galactarolactone methyl ester,2TMS,isomer #7COC(=O)C(O)C1OC(=O)C(OC(=O)C2=CC(O)=C(O[Si](C)(C)C)C(O)=C2)C1O[Si](C)(C)C2955.3Semi standard non polar33892256
2-Galloyl-1,4-galactarolactone methyl ester,3TMS,isomer #1COC(=O)C(O[Si](C)(C)C)C1OC(=O)C(OC(=O)C2=CC(O[Si](C)(C)C)=C(O)C(O[Si](C)(C)C)=C2)C1O2974.2Semi standard non polar33892256
2-Galloyl-1,4-galactarolactone methyl ester,3TMS,isomer #2COC(=O)C(O[Si](C)(C)C)C1OC(=O)C(OC(=O)C2=CC(O)=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C2)C1O2939.5Semi standard non polar33892256
2-Galloyl-1,4-galactarolactone methyl ester,3TMS,isomer #3COC(=O)C(O[Si](C)(C)C)C1OC(=O)C(OC(=O)C2=CC(O)=C(O)C(O[Si](C)(C)C)=C2)C1O[Si](C)(C)C2875.1Semi standard non polar33892256
2-Galloyl-1,4-galactarolactone methyl ester,3TMS,isomer #4COC(=O)C(O[Si](C)(C)C)C1OC(=O)C(OC(=O)C2=CC(O)=C(O[Si](C)(C)C)C(O)=C2)C1O[Si](C)(C)C2926.9Semi standard non polar33892256
2-Galloyl-1,4-galactarolactone methyl ester,3TMS,isomer #5COC(=O)C(O)C1OC(=O)C(OC(=O)C2=CC(O[Si](C)(C)C)=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C2)C1O2931.9Semi standard non polar33892256
2-Galloyl-1,4-galactarolactone methyl ester,3TMS,isomer #6COC(=O)C(O)C1OC(=O)C(OC(=O)C2=CC(O[Si](C)(C)C)=C(O)C(O[Si](C)(C)C)=C2)C1O[Si](C)(C)C2946.0Semi standard non polar33892256
2-Galloyl-1,4-galactarolactone methyl ester,3TMS,isomer #7COC(=O)C(O)C1OC(=O)C(OC(=O)C2=CC(O)=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C2)C1O[Si](C)(C)C2915.1Semi standard non polar33892256
2-Galloyl-1,4-galactarolactone methyl ester,4TMS,isomer #1COC(=O)C(O[Si](C)(C)C)C1OC(=O)C(OC(=O)C2=CC(O[Si](C)(C)C)=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C2)C1O2927.9Semi standard non polar33892256
2-Galloyl-1,4-galactarolactone methyl ester,4TMS,isomer #2COC(=O)C(O[Si](C)(C)C)C1OC(=O)C(OC(=O)C2=CC(O[Si](C)(C)C)=C(O)C(O[Si](C)(C)C)=C2)C1O[Si](C)(C)C2929.0Semi standard non polar33892256
2-Galloyl-1,4-galactarolactone methyl ester,4TMS,isomer #3COC(=O)C(O[Si](C)(C)C)C1OC(=O)C(OC(=O)C2=CC(O)=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C2)C1O[Si](C)(C)C2909.5Semi standard non polar33892256
2-Galloyl-1,4-galactarolactone methyl ester,4TMS,isomer #4COC(=O)C(O)C1OC(=O)C(OC(=O)C2=CC(O[Si](C)(C)C)=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C2)C1O[Si](C)(C)C2892.5Semi standard non polar33892256
2-Galloyl-1,4-galactarolactone methyl ester,5TMS,isomer #1COC(=O)C(O[Si](C)(C)C)C1OC(=O)C(OC(=O)C2=CC(O[Si](C)(C)C)=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C2)C1O[Si](C)(C)C2922.0Semi standard non polar33892256
2-Galloyl-1,4-galactarolactone methyl ester,1TBDMS,isomer #1COC(=O)C(O[Si](C)(C)C(C)(C)C)C1OC(=O)C(OC(=O)C2=CC(O)=C(O)C(O)=C2)C1O3256.7Semi standard non polar33892256
2-Galloyl-1,4-galactarolactone methyl ester,1TBDMS,isomer #2COC(=O)C(O)C1OC(=O)C(OC(=O)C2=CC(O)=C(O)C(O[Si](C)(C)C(C)(C)C)=C2)C1O3186.1Semi standard non polar33892256
2-Galloyl-1,4-galactarolactone methyl ester,1TBDMS,isomer #3COC(=O)C(O)C1OC(=O)C(OC(=O)C2=CC(O)=C(O[Si](C)(C)C(C)(C)C)C(O)=C2)C1O3200.1Semi standard non polar33892256
2-Galloyl-1,4-galactarolactone methyl ester,1TBDMS,isomer #4COC(=O)C(O)C1OC(=O)C(OC(=O)C2=CC(O)=C(O)C(O)=C2)C1O[Si](C)(C)C(C)(C)C3245.4Semi standard non polar33892256
2-Galloyl-1,4-galactarolactone methyl ester,2TBDMS,isomer #1COC(=O)C(O[Si](C)(C)C(C)(C)C)C1OC(=O)C(OC(=O)C2=CC(O)=C(O)C(O[Si](C)(C)C(C)(C)C)=C2)C1O3379.8Semi standard non polar33892256
2-Galloyl-1,4-galactarolactone methyl ester,2TBDMS,isomer #2COC(=O)C(O[Si](C)(C)C(C)(C)C)C1OC(=O)C(OC(=O)C2=CC(O)=C(O[Si](C)(C)C(C)(C)C)C(O)=C2)C1O3445.9Semi standard non polar33892256
2-Galloyl-1,4-galactarolactone methyl ester,2TBDMS,isomer #3COC(=O)C(O[Si](C)(C)C(C)(C)C)C1OC(=O)C(OC(=O)C2=CC(O)=C(O)C(O)=C2)C1O[Si](C)(C)C(C)(C)C3415.6Semi standard non polar33892256
2-Galloyl-1,4-galactarolactone methyl ester,2TBDMS,isomer #4COC(=O)C(O)C1OC(=O)C(OC(=O)C2=CC(O[Si](C)(C)C(C)(C)C)=C(O)C(O[Si](C)(C)C(C)(C)C)=C2)C1O3441.6Semi standard non polar33892256
2-Galloyl-1,4-galactarolactone methyl ester,2TBDMS,isomer #5COC(=O)C(O)C1OC(=O)C(OC(=O)C2=CC(O)=C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)=C2)C1O3398.7Semi standard non polar33892256
2-Galloyl-1,4-galactarolactone methyl ester,2TBDMS,isomer #6COC(=O)C(O)C1OC(=O)C(OC(=O)C2=CC(O)=C(O)C(O[Si](C)(C)C(C)(C)C)=C2)C1O[Si](C)(C)C(C)(C)C3395.3Semi standard non polar33892256
2-Galloyl-1,4-galactarolactone methyl ester,2TBDMS,isomer #7COC(=O)C(O)C1OC(=O)C(OC(=O)C2=CC(O)=C(O[Si](C)(C)C(C)(C)C)C(O)=C2)C1O[Si](C)(C)C(C)(C)C3441.2Semi standard non polar33892256
2-Galloyl-1,4-galactarolactone methyl ester,3TBDMS,isomer #1COC(=O)C(O[Si](C)(C)C(C)(C)C)C1OC(=O)C(OC(=O)C2=CC(O[Si](C)(C)C(C)(C)C)=C(O)C(O[Si](C)(C)C(C)(C)C)=C2)C1O3647.4Semi standard non polar33892256
2-Galloyl-1,4-galactarolactone methyl ester,3TBDMS,isomer #2COC(=O)C(O[Si](C)(C)C(C)(C)C)C1OC(=O)C(OC(=O)C2=CC(O)=C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)=C2)C1O3610.0Semi standard non polar33892256
2-Galloyl-1,4-galactarolactone methyl ester,3TBDMS,isomer #3COC(=O)C(O[Si](C)(C)C(C)(C)C)C1OC(=O)C(OC(=O)C2=CC(O)=C(O)C(O[Si](C)(C)C(C)(C)C)=C2)C1O[Si](C)(C)C(C)(C)C3545.5Semi standard non polar33892256
2-Galloyl-1,4-galactarolactone methyl ester,3TBDMS,isomer #4COC(=O)C(O[Si](C)(C)C(C)(C)C)C1OC(=O)C(OC(=O)C2=CC(O)=C(O[Si](C)(C)C(C)(C)C)C(O)=C2)C1O[Si](C)(C)C(C)(C)C3632.9Semi standard non polar33892256
2-Galloyl-1,4-galactarolactone methyl ester,3TBDMS,isomer #5COC(=O)C(O)C1OC(=O)C(OC(=O)C2=CC(O[Si](C)(C)C(C)(C)C)=C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)=C2)C1O3579.0Semi standard non polar33892256
2-Galloyl-1,4-galactarolactone methyl ester,3TBDMS,isomer #6COC(=O)C(O)C1OC(=O)C(OC(=O)C2=CC(O[Si](C)(C)C(C)(C)C)=C(O)C(O[Si](C)(C)C(C)(C)C)=C2)C1O[Si](C)(C)C(C)(C)C3633.3Semi standard non polar33892256
2-Galloyl-1,4-galactarolactone methyl ester,3TBDMS,isomer #7COC(=O)C(O)C1OC(=O)C(OC(=O)C2=CC(O)=C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)=C2)C1O[Si](C)(C)C(C)(C)C3592.8Semi standard non polar33892256
2-Galloyl-1,4-galactarolactone methyl ester,4TBDMS,isomer #1COC(=O)C(O[Si](C)(C)C(C)(C)C)C1OC(=O)C(OC(=O)C2=CC(O[Si](C)(C)C(C)(C)C)=C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)=C2)C1O3766.0Semi standard non polar33892256
2-Galloyl-1,4-galactarolactone methyl ester,4TBDMS,isomer #2COC(=O)C(O[Si](C)(C)C(C)(C)C)C1OC(=O)C(OC(=O)C2=CC(O[Si](C)(C)C(C)(C)C)=C(O)C(O[Si](C)(C)C(C)(C)C)=C2)C1O[Si](C)(C)C(C)(C)C3816.1Semi standard non polar33892256
2-Galloyl-1,4-galactarolactone methyl ester,4TBDMS,isomer #3COC(=O)C(O[Si](C)(C)C(C)(C)C)C1OC(=O)C(OC(=O)C2=CC(O)=C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)=C2)C1O[Si](C)(C)C(C)(C)C3777.7Semi standard non polar33892256
2-Galloyl-1,4-galactarolactone methyl ester,4TBDMS,isomer #4COC(=O)C(O)C1OC(=O)C(OC(=O)C2=CC(O[Si](C)(C)C(C)(C)C)=C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)=C2)C1O[Si](C)(C)C(C)(C)C3743.9Semi standard non polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted GC-MSPredicted GC-MS Spectrum - 2-Galloyl-1,4-galactarolactone methyl ester GC-MS (Non-derivatized) - 70eV, Positivesplash10-004l-9723000000-588a1d3e9ae42c31ab6b2017-09-01Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 2-Galloyl-1,4-galactarolactone methyl ester GC-MS (4 TMS) - 70eV, Positivesplash10-001i-6572029000-161b4047f38bd333785f2017-10-06Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 2-Galloyl-1,4-galactarolactone methyl ester 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 - 2-Galloyl-1,4-galactarolactone methyl ester 10V, Positive-QTOFsplash10-0pbl-0907000000-8f80d37c6beeb3d72e522016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-Galloyl-1,4-galactarolactone methyl ester 20V, Positive-QTOFsplash10-0udi-1922000000-43b052a94607eae3f4f12016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-Galloyl-1,4-galactarolactone methyl ester 40V, Positive-QTOFsplash10-0udi-7900000000-260a91c3be18ca4636af2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-Galloyl-1,4-galactarolactone methyl ester 10V, Negative-QTOFsplash10-05n0-7956000000-ce88fb1f8c761fe4da972016-08-04Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-Galloyl-1,4-galactarolactone methyl ester 20V, Negative-QTOFsplash10-014i-3921000000-5528be522648a58c6e382016-08-04Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-Galloyl-1,4-galactarolactone methyl ester 40V, Negative-QTOFsplash10-016r-2900000000-41f9d5d55e18cf24a6a82016-08-04Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-Galloyl-1,4-galactarolactone methyl ester 10V, Positive-QTOFsplash10-001j-0293000000-32abd07d59abbf4797f92021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-Galloyl-1,4-galactarolactone methyl ester 20V, Positive-QTOFsplash10-0uxr-1982000000-29f1d56b60268bd3f1752021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-Galloyl-1,4-galactarolactone methyl ester 40V, Positive-QTOFsplash10-0udi-1920000000-f155a6fa1b543d2cc84a2021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-Galloyl-1,4-galactarolactone methyl ester 10V, Negative-QTOFsplash10-0ar0-5903000000-8fe3f57491e563e635032021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-Galloyl-1,4-galactarolactone methyl ester 20V, Negative-QTOFsplash10-0v01-5963000000-853b80a0547bb2d648692021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-Galloyl-1,4-galactarolactone methyl ester 40V, Negative-QTOFsplash10-004i-3900000000-691180d872fd6ec352972021-09-22Wishart LabView Spectrum

NMR Spectra

Spectrum TypeDescriptionDeposition DateSourceView
Predicted 1D NMR13C NMR Spectrum (1D, 100 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 100 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 1000 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 1000 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 200 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 200 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 300 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 300 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 400 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 400 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 500 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 500 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 600 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 600 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 700 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 700 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 800 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 800 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 900 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 900 MHz, D2O, predicted)2021-09-25Wishart 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 IDFDB016205
KNApSAcK IDNot Available
Chemspider ID35014383
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound85207469
PDB IDNot Available
ChEBI ID174789
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.. .