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Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2012-09-11 22:26:31 UTC
Update Date2022-03-07 02:55:14 UTC
HMDB IDHMDB0037202
Secondary Accession Numbers
  • HMDB37202
Metabolite Identification
Common Name5-O-Galloyl-1,4-galactarolactone
Description5-O-Galloyl-1,4-galactarolactone 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. 5-O-Galloyl-1,4-galactarolactone has been detected, but not quantified in, fruits. This could make 5-O-galloyl-1,4-galactarolactone a potential biomarker for the consumption of these foods. Based on a literature review very few articles have been published on 5-O-Galloyl-1,4-galactarolactone.
Structure
Data?1563862992
Synonyms
ValueSource
2-(3,4-Dihydroxy-5-oxooxolan-2-yl)-2-(3,4,5-trihydroxybenzoyloxy)acetateGenerator
Chemical FormulaC13H12O11
Average Molecular Weight344.2278
Monoisotopic Molecular Weight344.037961226
IUPAC Name2-(3,4-dihydroxy-5-oxooxolan-2-yl)-2-(3,4,5-trihydroxybenzoyloxy)acetic acid
Traditional Name(3,4-dihydroxy-5-oxooxolan-2-yl)(3,4,5-trihydroxybenzoyloxy)acetic acid
CAS Registry NumberNot Available
SMILES
OC1C(O)C(=O)OC1C(OC(=O)C1=CC(O)=C(O)C(O)=C1)C(O)=O
InChI Identifier
InChI=1S/C13H12O11/c14-4-1-3(2-5(15)6(4)16)12(21)24-10(11(19)20)9-7(17)8(18)13(22)23-9/h1-2,7-10,14-18H,(H,19,20)
InChI KeySVYWZVZMBHFNGC-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
  • Pyrogallol derivative
  • Tricarboxylic acid or derivatives
  • Benzenetriol
  • Benzoyl
  • Phenol
  • 1-hydroxy-4-unsubstituted benzenoid
  • 1-hydroxy-2-unsubstituted benzenoid
  • Gamma butyrolactone
  • Tetrahydrofuran
  • Secondary alcohol
  • Lactone
  • 1,2-diol
  • Carboxylic acid ester
  • Oxacycle
  • Carboxylic acid derivative
  • Organoheterocyclic compound
  • Carboxylic acid
  • Polyol
  • Carbonyl group
  • Organic oxygen compound
  • Alcohol
  • Organic oxide
  • Hydrocarbon derivative
  • Organooxygen 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 Solubility8.95 g/LALOGPS
logP0.67ALOGPS
logP-0.84ChemAxon
logS-1.6ALOGPS
pKa (Strongest Acidic)2.61ChemAxon
pKa (Strongest Basic)-3.7ChemAxon
Physiological Charge-1ChemAxon
Hydrogen Acceptor Count9ChemAxon
Hydrogen Donor Count6ChemAxon
Polar Surface Area191.05 ŲChemAxon
Rotatable Bond Count5ChemAxon
Refractivity70.41 m³·mol⁻¹ChemAxon
Polarizability29.41 ųChemAxon
Number of Rings2ChemAxon
BioavailabilityYesChemAxon
Rule of FiveNoChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Predicted Chromatographic Properties

Predicted Collision Cross Sections

PredictorAdduct TypeCCS Value (Å2)Reference
DarkChem[M+H]+179.97231661259
DarkChem[M-H]-173.84731661259
DeepCCS[M+H]+171.87230932474
DeepCCS[M-H]-169.4730932474
DeepCCS[M-2H]-203.90130932474
DeepCCS[M+Na]+180.08730932474
AllCCS[M+H]+175.432859911
AllCCS[M+H-H2O]+172.432859911
AllCCS[M+NH4]+178.332859911
AllCCS[M+Na]+179.132859911
AllCCS[M-H]-170.332859911
AllCCS[M+Na-2H]-170.032859911
AllCCS[M+HCOO]-169.732859911

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
5-O-Galloyl-1,4-galactarolactoneOC1C(O)C(=O)OC1C(OC(=O)C1=CC(O)=C(O)C(O)=C1)C(O)=O5064.8Standard polar33892256
5-O-Galloyl-1,4-galactarolactoneOC1C(O)C(=O)OC1C(OC(=O)C1=CC(O)=C(O)C(O)=C1)C(O)=O3024.3Standard non polar33892256
5-O-Galloyl-1,4-galactarolactoneOC1C(O)C(=O)OC1C(OC(=O)C1=CC(O)=C(O)C(O)=C1)C(O)=O3053.5Semi standard non polar33892256

Derivatized

Derivative Name / StructureSMILESKovats RI ValueColumn TypeReference
5-O-Galloyl-1,4-galactarolactone,1TMS,isomer #1C[Si](C)(C)OC1C(O)C(=O)OC1C(OC(=O)C1=CC(O)=C(O)C(O)=C1)C(=O)O3142.8Semi standard non polar33892256
5-O-Galloyl-1,4-galactarolactone,1TMS,isomer #2C[Si](C)(C)OC1C(=O)OC(C(OC(=O)C2=CC(O)=C(O)C(O)=C2)C(=O)O)C1O3160.8Semi standard non polar33892256
5-O-Galloyl-1,4-galactarolactone,1TMS,isomer #3C[Si](C)(C)OC1=CC(C(=O)OC(C(=O)O)C2OC(=O)C(O)C2O)=CC(O)=C1O3023.6Semi standard non polar33892256
5-O-Galloyl-1,4-galactarolactone,1TMS,isomer #4C[Si](C)(C)OC1=C(O)C=C(C(=O)OC(C(=O)O)C2OC(=O)C(O)C2O)C=C1O3048.9Semi standard non polar33892256
5-O-Galloyl-1,4-galactarolactone,1TMS,isomer #5C[Si](C)(C)OC(=O)C(OC(=O)C1=CC(O)=C(O)C(O)=C1)C1OC(=O)C(O)C1O3087.0Semi standard non polar33892256
5-O-Galloyl-1,4-galactarolactone,2TMS,isomer #1C[Si](C)(C)OC1C(=O)OC(C(OC(=O)C2=CC(O)=C(O)C(O)=C2)C(=O)O)C1O[Si](C)(C)C3119.1Semi standard non polar33892256
5-O-Galloyl-1,4-galactarolactone,2TMS,isomer #10C[Si](C)(C)OC1=CC(C(=O)OC(C(=O)O)C2OC(=O)C(O)C2O)=CC(O)=C1O[Si](C)(C)C3002.5Semi standard non polar33892256
5-O-Galloyl-1,4-galactarolactone,2TMS,isomer #11C[Si](C)(C)OC(=O)C(OC(=O)C1=CC(O)=C(O[Si](C)(C)C)C(O)=C1)C1OC(=O)C(O)C1O3028.3Semi standard non polar33892256
5-O-Galloyl-1,4-galactarolactone,2TMS,isomer #2C[Si](C)(C)OC1=CC(C(=O)OC(C(=O)O)C2OC(=O)C(O)C2O[Si](C)(C)C)=CC(O)=C1O3024.6Semi standard non polar33892256
5-O-Galloyl-1,4-galactarolactone,2TMS,isomer #3C[Si](C)(C)OC1=C(O)C=C(C(=O)OC(C(=O)O)C2OC(=O)C(O)C2O[Si](C)(C)C)C=C1O3023.7Semi standard non polar33892256
5-O-Galloyl-1,4-galactarolactone,2TMS,isomer #4C[Si](C)(C)OC(=O)C(OC(=O)C1=CC(O)=C(O)C(O)=C1)C1OC(=O)C(O)C1O[Si](C)(C)C3082.6Semi standard non polar33892256
5-O-Galloyl-1,4-galactarolactone,2TMS,isomer #5C[Si](C)(C)OC1=CC(C(=O)OC(C(=O)O)C2OC(=O)C(O[Si](C)(C)C)C2O)=CC(O)=C1O3039.6Semi standard non polar33892256
5-O-Galloyl-1,4-galactarolactone,2TMS,isomer #6C[Si](C)(C)OC1=C(O)C=C(C(=O)OC(C(=O)O)C2OC(=O)C(O[Si](C)(C)C)C2O)C=C1O3059.4Semi standard non polar33892256
5-O-Galloyl-1,4-galactarolactone,2TMS,isomer #7C[Si](C)(C)OC(=O)C(OC(=O)C1=CC(O)=C(O)C(O)=C1)C1OC(=O)C(O[Si](C)(C)C)C1O3091.9Semi standard non polar33892256
5-O-Galloyl-1,4-galactarolactone,2TMS,isomer #8C[Si](C)(C)OC(=O)C(OC(=O)C1=CC(O)=C(O)C(O[Si](C)(C)C)=C1)C1OC(=O)C(O)C1O2983.7Semi standard non polar33892256
5-O-Galloyl-1,4-galactarolactone,2TMS,isomer #9C[Si](C)(C)OC1=CC(C(=O)OC(C(=O)O)C2OC(=O)C(O)C2O)=CC(O[Si](C)(C)C)=C1O3008.6Semi standard non polar33892256
5-O-Galloyl-1,4-galactarolactone,3TMS,isomer #1C[Si](C)(C)OC1=CC(C(=O)OC(C(=O)O)C2OC(=O)C(O[Si](C)(C)C)C2O[Si](C)(C)C)=CC(O)=C1O3030.7Semi standard non polar33892256
5-O-Galloyl-1,4-galactarolactone,3TMS,isomer #10C[Si](C)(C)OC1=CC(C(=O)OC(C(=O)O)C2OC(=O)C(O[Si](C)(C)C)C2O)=CC(O)=C1O[Si](C)(C)C3029.5Semi standard non polar33892256
5-O-Galloyl-1,4-galactarolactone,3TMS,isomer #11C[Si](C)(C)OC(=O)C(OC(=O)C1=CC(O)=C(O[Si](C)(C)C)C(O)=C1)C1OC(=O)C(O[Si](C)(C)C)C1O3042.7Semi standard non polar33892256
5-O-Galloyl-1,4-galactarolactone,3TMS,isomer #12C[Si](C)(C)OC(=O)C(OC(=O)C1=CC(O[Si](C)(C)C)=C(O)C(O[Si](C)(C)C)=C1)C1OC(=O)C(O)C1O3011.2Semi standard non polar33892256
5-O-Galloyl-1,4-galactarolactone,3TMS,isomer #13C[Si](C)(C)OC(=O)C(OC(=O)C1=CC(O)=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C1)C1OC(=O)C(O)C1O2986.9Semi standard non polar33892256
5-O-Galloyl-1,4-galactarolactone,3TMS,isomer #14C[Si](C)(C)OC1=CC(C(=O)OC(C(=O)O)C2OC(=O)C(O)C2O)=CC(O[Si](C)(C)C)=C1O[Si](C)(C)C2969.2Semi standard non polar33892256
5-O-Galloyl-1,4-galactarolactone,3TMS,isomer #2C[Si](C)(C)OC1=C(O)C=C(C(=O)OC(C(=O)O)C2OC(=O)C(O[Si](C)(C)C)C2O[Si](C)(C)C)C=C1O3030.5Semi standard non polar33892256
5-O-Galloyl-1,4-galactarolactone,3TMS,isomer #3C[Si](C)(C)OC(=O)C(OC(=O)C1=CC(O)=C(O)C(O)=C1)C1OC(=O)C(O[Si](C)(C)C)C1O[Si](C)(C)C3071.8Semi standard non polar33892256
5-O-Galloyl-1,4-galactarolactone,3TMS,isomer #4C[Si](C)(C)OC(=O)C(OC(=O)C1=CC(O)=C(O)C(O[Si](C)(C)C)=C1)C1OC(=O)C(O)C1O[Si](C)(C)C2960.2Semi standard non polar33892256
5-O-Galloyl-1,4-galactarolactone,3TMS,isomer #5C[Si](C)(C)OC1=CC(C(=O)OC(C(=O)O)C2OC(=O)C(O)C2O[Si](C)(C)C)=CC(O[Si](C)(C)C)=C1O3018.2Semi standard non polar33892256
5-O-Galloyl-1,4-galactarolactone,3TMS,isomer #6C[Si](C)(C)OC1=CC(C(=O)OC(C(=O)O)C2OC(=O)C(O)C2O[Si](C)(C)C)=CC(O)=C1O[Si](C)(C)C3000.6Semi standard non polar33892256
5-O-Galloyl-1,4-galactarolactone,3TMS,isomer #7C[Si](C)(C)OC(=O)C(OC(=O)C1=CC(O)=C(O[Si](C)(C)C)C(O)=C1)C1OC(=O)C(O)C1O[Si](C)(C)C3018.9Semi standard non polar33892256
5-O-Galloyl-1,4-galactarolactone,3TMS,isomer #8C[Si](C)(C)OC(=O)C(OC(=O)C1=CC(O)=C(O)C(O[Si](C)(C)C)=C1)C1OC(=O)C(O[Si](C)(C)C)C1O2982.4Semi standard non polar33892256
5-O-Galloyl-1,4-galactarolactone,3TMS,isomer #9C[Si](C)(C)OC1=CC(C(=O)OC(C(=O)O)C2OC(=O)C(O[Si](C)(C)C)C2O)=CC(O[Si](C)(C)C)=C1O3044.8Semi standard non polar33892256
5-O-Galloyl-1,4-galactarolactone,4TMS,isomer #1C[Si](C)(C)OC(=O)C(OC(=O)C1=CC(O)=C(O)C(O[Si](C)(C)C)=C1)C1OC(=O)C(O[Si](C)(C)C)C1O[Si](C)(C)C2956.8Semi standard non polar33892256
5-O-Galloyl-1,4-galactarolactone,4TMS,isomer #10C[Si](C)(C)OC1=CC(C(=O)OC(C(=O)O)C2OC(=O)C(O[Si](C)(C)C)C2O)=CC(O[Si](C)(C)C)=C1O[Si](C)(C)C3034.7Semi standard non polar33892256
5-O-Galloyl-1,4-galactarolactone,4TMS,isomer #11C[Si](C)(C)OC(=O)C(OC(=O)C1=CC(O[Si](C)(C)C)=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C1)C1OC(=O)C(O)C1O2995.1Semi standard non polar33892256
5-O-Galloyl-1,4-galactarolactone,4TMS,isomer #2C[Si](C)(C)OC1=CC(C(=O)OC(C(=O)O)C2OC(=O)C(O[Si](C)(C)C)C2O[Si](C)(C)C)=CC(O[Si](C)(C)C)=C1O3039.3Semi standard non polar33892256
5-O-Galloyl-1,4-galactarolactone,4TMS,isomer #3C[Si](C)(C)OC1=CC(C(=O)OC(C(=O)O)C2OC(=O)C(O[Si](C)(C)C)C2O[Si](C)(C)C)=CC(O)=C1O[Si](C)(C)C3020.2Semi standard non polar33892256
5-O-Galloyl-1,4-galactarolactone,4TMS,isomer #4C[Si](C)(C)OC(=O)C(OC(=O)C1=CC(O)=C(O[Si](C)(C)C)C(O)=C1)C1OC(=O)C(O[Si](C)(C)C)C1O[Si](C)(C)C3007.4Semi standard non polar33892256
5-O-Galloyl-1,4-galactarolactone,4TMS,isomer #5C[Si](C)(C)OC(=O)C(OC(=O)C1=CC(O[Si](C)(C)C)=C(O)C(O[Si](C)(C)C)=C1)C1OC(=O)C(O)C1O[Si](C)(C)C3018.2Semi standard non polar33892256
5-O-Galloyl-1,4-galactarolactone,4TMS,isomer #6C[Si](C)(C)OC(=O)C(OC(=O)C1=CC(O)=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C1)C1OC(=O)C(O)C1O[Si](C)(C)C2990.7Semi standard non polar33892256
5-O-Galloyl-1,4-galactarolactone,4TMS,isomer #7C[Si](C)(C)OC1=CC(C(=O)OC(C(=O)O)C2OC(=O)C(O)C2O[Si](C)(C)C)=CC(O[Si](C)(C)C)=C1O[Si](C)(C)C3005.0Semi standard non polar33892256
5-O-Galloyl-1,4-galactarolactone,4TMS,isomer #8C[Si](C)(C)OC(=O)C(OC(=O)C1=CC(O[Si](C)(C)C)=C(O)C(O[Si](C)(C)C)=C1)C1OC(=O)C(O[Si](C)(C)C)C1O3052.8Semi standard non polar33892256
5-O-Galloyl-1,4-galactarolactone,4TMS,isomer #9C[Si](C)(C)OC(=O)C(OC(=O)C1=CC(O)=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C1)C1OC(=O)C(O[Si](C)(C)C)C1O3027.7Semi standard non polar33892256
5-O-Galloyl-1,4-galactarolactone,5TMS,isomer #1C[Si](C)(C)OC(=O)C(OC(=O)C1=CC(O[Si](C)(C)C)=C(O)C(O[Si](C)(C)C)=C1)C1OC(=O)C(O[Si](C)(C)C)C1O[Si](C)(C)C3015.1Semi standard non polar33892256
5-O-Galloyl-1,4-galactarolactone,5TMS,isomer #2C[Si](C)(C)OC(=O)C(OC(=O)C1=CC(O)=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C1)C1OC(=O)C(O[Si](C)(C)C)C1O[Si](C)(C)C3013.9Semi standard non polar33892256
5-O-Galloyl-1,4-galactarolactone,5TMS,isomer #3C[Si](C)(C)OC1=CC(C(=O)OC(C(=O)O)C2OC(=O)C(O[Si](C)(C)C)C2O[Si](C)(C)C)=CC(O[Si](C)(C)C)=C1O[Si](C)(C)C3033.9Semi standard non polar33892256
5-O-Galloyl-1,4-galactarolactone,5TMS,isomer #4C[Si](C)(C)OC(=O)C(OC(=O)C1=CC(O[Si](C)(C)C)=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C1)C1OC(=O)C(O)C1O[Si](C)(C)C3004.2Semi standard non polar33892256
5-O-Galloyl-1,4-galactarolactone,5TMS,isomer #5C[Si](C)(C)OC(=O)C(OC(=O)C1=CC(O[Si](C)(C)C)=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C1)C1OC(=O)C(O[Si](C)(C)C)C1O3048.9Semi standard non polar33892256
5-O-Galloyl-1,4-galactarolactone,6TMS,isomer #1C[Si](C)(C)OC(=O)C(OC(=O)C1=CC(O[Si](C)(C)C)=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C1)C1OC(=O)C(O[Si](C)(C)C)C1O[Si](C)(C)C3010.3Semi standard non polar33892256
5-O-Galloyl-1,4-galactarolactone,1TBDMS,isomer #1CC(C)(C)[Si](C)(C)OC1C(O)C(=O)OC1C(OC(=O)C1=CC(O)=C(O)C(O)=C1)C(=O)O3425.1Semi standard non polar33892256
5-O-Galloyl-1,4-galactarolactone,1TBDMS,isomer #2CC(C)(C)[Si](C)(C)OC1C(=O)OC(C(OC(=O)C2=CC(O)=C(O)C(O)=C2)C(=O)O)C1O3454.7Semi standard non polar33892256
5-O-Galloyl-1,4-galactarolactone,1TBDMS,isomer #3CC(C)(C)[Si](C)(C)OC1=CC(C(=O)OC(C(=O)O)C2OC(=O)C(O)C2O)=CC(O)=C1O3337.3Semi standard non polar33892256
5-O-Galloyl-1,4-galactarolactone,1TBDMS,isomer #4CC(C)(C)[Si](C)(C)OC1=C(O)C=C(C(=O)OC(C(=O)O)C2OC(=O)C(O)C2O)C=C1O3353.9Semi standard non polar33892256
5-O-Galloyl-1,4-galactarolactone,1TBDMS,isomer #5CC(C)(C)[Si](C)(C)OC(=O)C(OC(=O)C1=CC(O)=C(O)C(O)=C1)C1OC(=O)C(O)C1O3375.7Semi standard non polar33892256
5-O-Galloyl-1,4-galactarolactone,2TBDMS,isomer #1CC(C)(C)[Si](C)(C)OC1C(=O)OC(C(OC(=O)C2=CC(O)=C(O)C(O)=C2)C(=O)O)C1O[Si](C)(C)C(C)(C)C3593.7Semi standard non polar33892256
5-O-Galloyl-1,4-galactarolactone,2TBDMS,isomer #10CC(C)(C)[Si](C)(C)OC1=CC(C(=O)OC(C(=O)O)C2OC(=O)C(O)C2O)=CC(O)=C1O[Si](C)(C)C(C)(C)C3501.9Semi standard non polar33892256
5-O-Galloyl-1,4-galactarolactone,2TBDMS,isomer #11CC(C)(C)[Si](C)(C)OC(=O)C(OC(=O)C1=CC(O)=C(O[Si](C)(C)C(C)(C)C)C(O)=C1)C1OC(=O)C(O)C1O3506.7Semi standard non polar33892256
5-O-Galloyl-1,4-galactarolactone,2TBDMS,isomer #2CC(C)(C)[Si](C)(C)OC1=CC(C(=O)OC(C(=O)O)C2OC(=O)C(O)C2O[Si](C)(C)C(C)(C)C)=CC(O)=C1O3487.9Semi standard non polar33892256
5-O-Galloyl-1,4-galactarolactone,2TBDMS,isomer #3CC(C)(C)[Si](C)(C)OC1=C(O)C=C(C(=O)OC(C(=O)O)C2OC(=O)C(O)C2O[Si](C)(C)C(C)(C)C)C=C1O3534.1Semi standard non polar33892256
5-O-Galloyl-1,4-galactarolactone,2TBDMS,isomer #4CC(C)(C)[Si](C)(C)OC(=O)C(OC(=O)C1=CC(O)=C(O)C(O)=C1)C1OC(=O)C(O)C1O[Si](C)(C)C(C)(C)C3527.5Semi standard non polar33892256
5-O-Galloyl-1,4-galactarolactone,2TBDMS,isomer #5CC(C)(C)[Si](C)(C)OC1=CC(C(=O)OC(C(=O)O)C2OC(=O)C(O[Si](C)(C)C(C)(C)C)C2O)=CC(O)=C1O3524.1Semi standard non polar33892256
5-O-Galloyl-1,4-galactarolactone,2TBDMS,isomer #6CC(C)(C)[Si](C)(C)OC1=C(O)C=C(C(=O)OC(C(=O)O)C2OC(=O)C(O[Si](C)(C)C(C)(C)C)C2O)C=C1O3566.1Semi standard non polar33892256
5-O-Galloyl-1,4-galactarolactone,2TBDMS,isomer #7CC(C)(C)[Si](C)(C)OC(=O)C(OC(=O)C1=CC(O)=C(O)C(O)=C1)C1OC(=O)C(O[Si](C)(C)C(C)(C)C)C1O3548.3Semi standard non polar33892256
5-O-Galloyl-1,4-galactarolactone,2TBDMS,isomer #8CC(C)(C)[Si](C)(C)OC(=O)C(OC(=O)C1=CC(O)=C(O)C(O[Si](C)(C)C(C)(C)C)=C1)C1OC(=O)C(O)C1O3474.8Semi standard non polar33892256
5-O-Galloyl-1,4-galactarolactone,2TBDMS,isomer #9CC(C)(C)[Si](C)(C)OC1=CC(C(=O)OC(C(=O)O)C2OC(=O)C(O)C2O)=CC(O[Si](C)(C)C(C)(C)C)=C1O3526.5Semi standard non polar33892256
5-O-Galloyl-1,4-galactarolactone,3TBDMS,isomer #1CC(C)(C)[Si](C)(C)OC1=CC(C(=O)OC(C(=O)O)C2OC(=O)C(O[Si](C)(C)C(C)(C)C)C2O[Si](C)(C)C(C)(C)C)=CC(O)=C1O3680.0Semi standard non polar33892256
5-O-Galloyl-1,4-galactarolactone,3TBDMS,isomer #10CC(C)(C)[Si](C)(C)OC1=CC(C(=O)OC(C(=O)O)C2OC(=O)C(O[Si](C)(C)C(C)(C)C)C2O)=CC(O)=C1O[Si](C)(C)C(C)(C)C3732.8Semi standard non polar33892256
5-O-Galloyl-1,4-galactarolactone,3TBDMS,isomer #11CC(C)(C)[Si](C)(C)OC(=O)C(OC(=O)C1=CC(O)=C(O[Si](C)(C)C(C)(C)C)C(O)=C1)C1OC(=O)C(O[Si](C)(C)C(C)(C)C)C1O3760.7Semi standard non polar33892256
5-O-Galloyl-1,4-galactarolactone,3TBDMS,isomer #12CC(C)(C)[Si](C)(C)OC(=O)C(OC(=O)C1=CC(O[Si](C)(C)C(C)(C)C)=C(O)C(O[Si](C)(C)C(C)(C)C)=C1)C1OC(=O)C(O)C1O3723.8Semi standard non polar33892256
5-O-Galloyl-1,4-galactarolactone,3TBDMS,isomer #13CC(C)(C)[Si](C)(C)OC(=O)C(OC(=O)C1=CC(O)=C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)=C1)C1OC(=O)C(O)C1O3684.5Semi standard non polar33892256
5-O-Galloyl-1,4-galactarolactone,3TBDMS,isomer #14CC(C)(C)[Si](C)(C)OC1=CC(C(=O)OC(C(=O)O)C2OC(=O)C(O)C2O)=CC(O[Si](C)(C)C(C)(C)C)=C1O[Si](C)(C)C(C)(C)C3693.1Semi standard non polar33892256
5-O-Galloyl-1,4-galactarolactone,3TBDMS,isomer #2CC(C)(C)[Si](C)(C)OC1=C(O)C=C(C(=O)OC(C(=O)O)C2OC(=O)C(O[Si](C)(C)C(C)(C)C)C2O[Si](C)(C)C(C)(C)C)C=C1O3766.7Semi standard non polar33892256
5-O-Galloyl-1,4-galactarolactone,3TBDMS,isomer #3CC(C)(C)[Si](C)(C)OC(=O)C(OC(=O)C1=CC(O)=C(O)C(O)=C1)C1OC(=O)C(O[Si](C)(C)C(C)(C)C)C1O[Si](C)(C)C(C)(C)C3684.6Semi standard non polar33892256
5-O-Galloyl-1,4-galactarolactone,3TBDMS,isomer #4CC(C)(C)[Si](C)(C)OC(=O)C(OC(=O)C1=CC(O)=C(O)C(O[Si](C)(C)C(C)(C)C)=C1)C1OC(=O)C(O)C1O[Si](C)(C)C(C)(C)C3660.4Semi standard non polar33892256
5-O-Galloyl-1,4-galactarolactone,3TBDMS,isomer #5CC(C)(C)[Si](C)(C)OC1=CC(C(=O)OC(C(=O)O)C2OC(=O)C(O)C2O[Si](C)(C)C(C)(C)C)=CC(O[Si](C)(C)C(C)(C)C)=C1O3733.5Semi standard non polar33892256
5-O-Galloyl-1,4-galactarolactone,3TBDMS,isomer #6CC(C)(C)[Si](C)(C)OC1=CC(C(=O)OC(C(=O)O)C2OC(=O)C(O)C2O[Si](C)(C)C(C)(C)C)=CC(O)=C1O[Si](C)(C)C(C)(C)C3697.9Semi standard non polar33892256
5-O-Galloyl-1,4-galactarolactone,3TBDMS,isomer #7CC(C)(C)[Si](C)(C)OC(=O)C(OC(=O)C1=CC(O)=C(O[Si](C)(C)C(C)(C)C)C(O)=C1)C1OC(=O)C(O)C1O[Si](C)(C)C(C)(C)C3735.8Semi standard non polar33892256
5-O-Galloyl-1,4-galactarolactone,3TBDMS,isomer #8CC(C)(C)[Si](C)(C)OC(=O)C(OC(=O)C1=CC(O)=C(O)C(O[Si](C)(C)C(C)(C)C)=C1)C1OC(=O)C(O[Si](C)(C)C(C)(C)C)C1O3701.7Semi standard non polar33892256
5-O-Galloyl-1,4-galactarolactone,3TBDMS,isomer #9CC(C)(C)[Si](C)(C)OC1=CC(C(=O)OC(C(=O)O)C2OC(=O)C(O[Si](C)(C)C(C)(C)C)C2O)=CC(O[Si](C)(C)C(C)(C)C)=C1O3766.5Semi standard non polar33892256
5-O-Galloyl-1,4-galactarolactone,4TBDMS,isomer #1CC(C)(C)[Si](C)(C)OC(=O)C(OC(=O)C1=CC(O)=C(O)C(O[Si](C)(C)C(C)(C)C)=C1)C1OC(=O)C(O[Si](C)(C)C(C)(C)C)C1O[Si](C)(C)C(C)(C)C3842.1Semi standard non polar33892256
5-O-Galloyl-1,4-galactarolactone,4TBDMS,isomer #10CC(C)(C)[Si](C)(C)OC1=CC(C(=O)OC(C(=O)O)C2OC(=O)C(O[Si](C)(C)C(C)(C)C)C2O)=CC(O[Si](C)(C)C(C)(C)C)=C1O[Si](C)(C)C(C)(C)C3910.5Semi standard non polar33892256
5-O-Galloyl-1,4-galactarolactone,4TBDMS,isomer #11CC(C)(C)[Si](C)(C)OC(=O)C(OC(=O)C1=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)=C1)C1OC(=O)C(O)C1O3863.8Semi standard non polar33892256
5-O-Galloyl-1,4-galactarolactone,4TBDMS,isomer #2CC(C)(C)[Si](C)(C)OC1=CC(C(=O)OC(C(=O)O)C2OC(=O)C(O[Si](C)(C)C(C)(C)C)C2O[Si](C)(C)C(C)(C)C)=CC(O[Si](C)(C)C(C)(C)C)=C1O3934.0Semi standard non polar33892256
5-O-Galloyl-1,4-galactarolactone,4TBDMS,isomer #3CC(C)(C)[Si](C)(C)OC1=CC(C(=O)OC(C(=O)O)C2OC(=O)C(O[Si](C)(C)C(C)(C)C)C2O[Si](C)(C)C(C)(C)C)=CC(O)=C1O[Si](C)(C)C(C)(C)C3900.9Semi standard non polar33892256
5-O-Galloyl-1,4-galactarolactone,4TBDMS,isomer #4CC(C)(C)[Si](C)(C)OC(=O)C(OC(=O)C1=CC(O)=C(O[Si](C)(C)C(C)(C)C)C(O)=C1)C1OC(=O)C(O[Si](C)(C)C(C)(C)C)C1O[Si](C)(C)C(C)(C)C3926.2Semi standard non polar33892256
5-O-Galloyl-1,4-galactarolactone,4TBDMS,isomer #5CC(C)(C)[Si](C)(C)OC(=O)C(OC(=O)C1=CC(O[Si](C)(C)C(C)(C)C)=C(O)C(O[Si](C)(C)C(C)(C)C)=C1)C1OC(=O)C(O)C1O[Si](C)(C)C(C)(C)C3925.4Semi standard non polar33892256
5-O-Galloyl-1,4-galactarolactone,4TBDMS,isomer #6CC(C)(C)[Si](C)(C)OC(=O)C(OC(=O)C1=CC(O)=C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)=C1)C1OC(=O)C(O)C1O[Si](C)(C)C(C)(C)C3884.8Semi standard non polar33892256
5-O-Galloyl-1,4-galactarolactone,4TBDMS,isomer #7CC(C)(C)[Si](C)(C)OC1=CC(C(=O)OC(C(=O)O)C2OC(=O)C(O)C2O[Si](C)(C)C(C)(C)C)=CC(O[Si](C)(C)C(C)(C)C)=C1O[Si](C)(C)C(C)(C)C3877.4Semi standard non polar33892256
5-O-Galloyl-1,4-galactarolactone,4TBDMS,isomer #8CC(C)(C)[Si](C)(C)OC(=O)C(OC(=O)C1=CC(O[Si](C)(C)C(C)(C)C)=C(O)C(O[Si](C)(C)C(C)(C)C)=C1)C1OC(=O)C(O[Si](C)(C)C(C)(C)C)C1O3955.8Semi standard non polar33892256
5-O-Galloyl-1,4-galactarolactone,4TBDMS,isomer #9CC(C)(C)[Si](C)(C)OC(=O)C(OC(=O)C1=CC(O)=C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)=C1)C1OC(=O)C(O[Si](C)(C)C(C)(C)C)C1O3920.3Semi standard non polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted GC-MSPredicted GC-MS Spectrum - 5-O-Galloyl-1,4-galactarolactone GC-MS (Non-derivatized) - 70eV, Positivesplash10-0udi-4910000000-39b6a159bce1d10d0e7b2017-09-01Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 5-O-Galloyl-1,4-galactarolactone GC-MS (4 TMS) - 70eV, Positivesplash10-0100-8523194000-0a9675fd4f310a308c152017-10-06Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 5-O-Galloyl-1,4-galactarolactone 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 - 5-O-Galloyl-1,4-galactarolactone 10V, Positive-QTOFsplash10-004j-0938000000-b300d527f378500da6cc2015-04-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 5-O-Galloyl-1,4-galactarolactone 20V, Positive-QTOFsplash10-0fb9-0903000000-64613f22238b0587de962015-04-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 5-O-Galloyl-1,4-galactarolactone 40V, Positive-QTOFsplash10-0uk9-3900000000-605cf7205ed029cfd80f2015-04-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 5-O-Galloyl-1,4-galactarolactone 10V, Negative-QTOFsplash10-00ou-2964000000-55ad9683bc86e439eb292015-04-25Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 5-O-Galloyl-1,4-galactarolactone 20V, Negative-QTOFsplash10-016r-0910000000-ef8d912dff7e99febd942015-04-25Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 5-O-Galloyl-1,4-galactarolactone 40V, Negative-QTOFsplash10-016r-2900000000-35e50e8a1530c99214092015-04-25Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 5-O-Galloyl-1,4-galactarolactone 10V, Negative-QTOFsplash10-0007-1694000000-3c675a9b56f88c09dbee2021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 5-O-Galloyl-1,4-galactarolactone 20V, Negative-QTOFsplash10-014i-3940000000-5d3208ede93b5ef817042021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 5-O-Galloyl-1,4-galactarolactone 40V, Negative-QTOFsplash10-004i-2900000000-bf21cb34b0b2690d78e52021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 5-O-Galloyl-1,4-galactarolactone 10V, Positive-QTOFsplash10-056s-0639000000-95309ee805a09afeea452021-09-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 5-O-Galloyl-1,4-galactarolactone 20V, Positive-QTOFsplash10-0h2g-2692000000-622a1a8bfa0dcb8bd3fa2021-09-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 5-O-Galloyl-1,4-galactarolactone 40V, Positive-QTOFsplash10-0udi-5910000000-135cc9078913e60f59a22021-09-23Wishart 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 IDFDB016207
KNApSAcK IDNot Available
Chemspider ID35014385
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound59235421
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.. .