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Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2012-09-12 03:35:10 UTC
Update Date2022-03-07 02:57:07 UTC
HMDB IDHMDB0041668
Secondary Accession Numbers
  • HMDB41668
Metabolite Identification
Common Name4'-Methyl-(-)-epigallocatechin 3-(4-methyl-gallate)
Description4'-Methyl-(-)-epigallocatechin 3-(4-methyl-gallate) belongs to the class of organic compounds known as catechin gallates. These are organic compounds containing a gallate moiety glycosidically linked to a catechin. Based on a literature review very few articles have been published on 4'-Methyl-(-)-epigallocatechin 3-(4-methyl-gallate).
Structure
Data?1563863689
Synonyms
ValueSource
4'-Methyl-(-)-epigallocatechin 3-(4-methyl-gallic acid)Generator
4',4"-dimethyl-(-)-epigallocatechin 3-gallateHMDB
4',4"-O-dimethylepigallocatechin 3-O-gallateHMDB
4',4''-Di-O-methyl-egcgMeSH, HMDB
4',4''-Di-O-methyl-epigallocatechin-3-gallateMeSH, HMDB
(2R,3R)-2-(3,5-Dihydroxy-4-methoxyphenyl)-5,7-dihydroxy-3,4-dihydro-2H-1-benzopyran-3-yl 3,5-dihydroxy-4-methoxybenzoic acidGenerator
4',4''-Dimethylepigallocatechin 3-gallic acidGenerator
Chemical FormulaC24H22O11
Average Molecular Weight486.4249
Monoisotopic Molecular Weight486.116211546
IUPAC Name(2R,3R)-2-(3,5-dihydroxy-4-methoxyphenyl)-5,7-dihydroxy-3,4-dihydro-2H-1-benzopyran-3-yl 3,5-dihydroxy-4-methoxybenzoate
Traditional Name(2R,3R)-2-(3,5-dihydroxy-4-methoxyphenyl)-5,7-dihydroxy-3,4-dihydro-2H-1-benzopyran-3-yl 3,5-dihydroxy-4-methoxybenzoate
CAS Registry NumberNot Available
SMILES
COC1=C(O)C=C(C=C1O)[C@H]1OC2=CC(O)=CC(O)=C2C[C@H]1OC(=O)C1=CC(O)=C(OC)C(O)=C1
InChI Identifier
InChI=1S/C24H22O11/c1-32-22-15(27)3-10(4-16(22)28)21-20(9-13-14(26)7-12(25)8-19(13)34-21)35-24(31)11-5-17(29)23(33-2)18(30)6-11/h3-8,20-21,25-30H,9H2,1-2H3/t20-,21-/m1/s1
InChI KeyHFWSXNDMKGHKRD-NHCUHLMSSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as catechin gallates. These are organic compounds containing a gallate moiety glycosidically linked to a catechin.
KingdomOrganic compounds
Super ClassPhenylpropanoids and polyketides
ClassFlavonoids
Sub ClassFlavans
Direct ParentCatechin gallates
Alternative Parents
Substituents
  • Catechin gallate
  • Epigallocatechin
  • 4p-methoxyflavonoid-skeleton
  • 3'-hydroxyflavonoid
  • 5-hydroxyflavonoid
  • 7-hydroxyflavonoid
  • Hydroxyflavonoid
  • Gallic acid or derivatives
  • M-hydroxybenzoic acid ester
  • P-methoxybenzoic acid or derivatives
  • Benzoate ester
  • Chromane
  • Benzopyran
  • Methoxyphenol
  • 1-benzopyran
  • Benzoic acid or derivatives
  • Resorcinol
  • Methoxybenzene
  • Phenol ether
  • Anisole
  • Phenoxy compound
  • Benzoyl
  • Alkyl aryl ether
  • Phenol
  • 1-hydroxy-2-unsubstituted benzenoid
  • 1-hydroxy-4-unsubstituted benzenoid
  • Benzenoid
  • Monocyclic benzene moiety
  • Carboxylic acid ester
  • Organoheterocyclic compound
  • Monocarboxylic acid or derivatives
  • Oxacycle
  • Ether
  • Carboxylic acid derivative
  • Organic oxygen compound
  • Hydrocarbon derivative
  • Organic oxide
  • Organooxygen compound
  • Aromatic heteropolycyclic compound
Molecular FrameworkAromatic heteropolycyclic 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 Solubility0.034 g/LALOGPS
logP2.94ALOGPS
logP3.37ChemAxon
logS-4.2ALOGPS
pKa (Strongest Acidic)8.84ChemAxon
pKa (Strongest Basic)-4.4ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count10ChemAxon
Hydrogen Donor Count6ChemAxon
Polar Surface Area175.37 ŲChemAxon
Rotatable Bond Count6ChemAxon
Refractivity120.71 m³·mol⁻¹ChemAxon
Polarizability47.37 ųChemAxon
Number of Rings4ChemAxon
BioavailabilityYesChemAxon
Rule of FiveNoChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleYesChemAxon
Predicted Chromatographic Properties

Predicted Collision Cross Sections

PredictorAdduct TypeCCS Value (Å2)Reference
DarkChem[M+H]+214.76431661259
DarkChem[M-H]-210.42631661259
DeepCCS[M+H]+204.39830932474
DeepCCS[M-H]-202.00330932474
DeepCCS[M-2H]-235.14130932474
DeepCCS[M+Na]+210.31130932474
AllCCS[M+H]+213.332859911
AllCCS[M+H-H2O]+211.132859911
AllCCS[M+NH4]+215.332859911
AllCCS[M+Na]+215.932859911
AllCCS[M-H]-210.232859911
AllCCS[M+Na-2H]-210.632859911
AllCCS[M+HCOO]-211.232859911

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
4'-Methyl-(-)-epigallocatechin 3-(4-methyl-gallate)COC1=C(O)C=C(C=C1O)[C@H]1OC2=CC(O)=CC(O)=C2C[C@H]1OC(=O)C1=CC(O)=C(OC)C(O)=C16946.9Standard polar33892256
4'-Methyl-(-)-epigallocatechin 3-(4-methyl-gallate)COC1=C(O)C=C(C=C1O)[C@H]1OC2=CC(O)=CC(O)=C2C[C@H]1OC(=O)C1=CC(O)=C(OC)C(O)=C14222.3Standard non polar33892256
4'-Methyl-(-)-epigallocatechin 3-(4-methyl-gallate)COC1=C(O)C=C(C=C1O)[C@H]1OC2=CC(O)=CC(O)=C2C[C@H]1OC(=O)C1=CC(O)=C(OC)C(O)=C14521.8Semi standard non polar33892256

Derivatized

Derivative Name / StructureSMILESKovats RI ValueColumn TypeReference
4'-Methyl-(-)-epigallocatechin 3-(4-methyl-gallate),1TMS,isomer #1COC1=C(O)C=C(C(=O)O[C@@H]2CC3=C(O)C=C(O)C=C3O[C@@H]2C2=CC(O)=C(OC)C(O[Si](C)(C)C)=C2)C=C1O4488.8Semi standard non polar33892256
4'-Methyl-(-)-epigallocatechin 3-(4-methyl-gallate),1TMS,isomer #2COC1=C(O)C=C(C(=O)O[C@@H]2CC3=C(O)C=C(O[Si](C)(C)C)C=C3O[C@@H]2C2=CC(O)=C(OC)C(O)=C2)C=C1O4490.8Semi standard non polar33892256
4'-Methyl-(-)-epigallocatechin 3-(4-methyl-gallate),1TMS,isomer #3COC1=C(O)C=C(C(=O)O[C@@H]2CC3=C(C=C(O)C=C3O[Si](C)(C)C)O[C@@H]2C2=CC(O)=C(OC)C(O)=C2)C=C1O4421.9Semi standard non polar33892256
4'-Methyl-(-)-epigallocatechin 3-(4-methyl-gallate),1TMS,isomer #4COC1=C(O)C=C([C@H]2OC3=CC(O)=CC(O)=C3C[C@H]2OC(=O)C2=CC(O)=C(OC)C(O[Si](C)(C)C)=C2)C=C1O4501.0Semi standard non polar33892256
4'-Methyl-(-)-epigallocatechin 3-(4-methyl-gallate),2TMS,isomer #1COC1=C(O)C=C(C(=O)O[C@@H]2CC3=C(O)C=C(O)C=C3O[C@@H]2C2=CC(O)=C(OC)C(O[Si](C)(C)C)=C2)C=C1O[Si](C)(C)C4288.3Semi standard non polar33892256
4'-Methyl-(-)-epigallocatechin 3-(4-methyl-gallate),2TMS,isomer #2COC1=C(O)C=C(C(=O)O[C@@H]2CC3=C(C=C(O)C=C3O[Si](C)(C)C)O[C@@H]2C2=CC(O)=C(OC)C(O[Si](C)(C)C)=C2)C=C1O4178.8Semi standard non polar33892256
4'-Methyl-(-)-epigallocatechin 3-(4-methyl-gallate),2TMS,isomer #3COC1=C(O)C=C(C(=O)O[C@@H]2CC3=C(O)C=C(O[Si](C)(C)C)C=C3O[C@@H]2C2=CC(O)=C(OC)C(O[Si](C)(C)C)=C2)C=C1O4218.6Semi standard non polar33892256
4'-Methyl-(-)-epigallocatechin 3-(4-methyl-gallate),2TMS,isomer #4COC1=C(O)C=C(C(=O)O[C@@H]2CC3=C(O)C=C(O)C=C3O[C@@H]2C2=CC(O[Si](C)(C)C)=C(OC)C(O[Si](C)(C)C)=C2)C=C1O4286.3Semi standard non polar33892256
4'-Methyl-(-)-epigallocatechin 3-(4-methyl-gallate),2TMS,isomer #5COC1=C(O)C=C([C@H]2OC3=CC(O[Si](C)(C)C)=CC(O)=C3C[C@H]2OC(=O)C2=CC(O)=C(OC)C(O[Si](C)(C)C)=C2)C=C1O4228.7Semi standard non polar33892256
4'-Methyl-(-)-epigallocatechin 3-(4-methyl-gallate),2TMS,isomer #6COC1=C(O)C=C(C(=O)O[C@@H]2CC3=C(C=C(O[Si](C)(C)C)C=C3O[Si](C)(C)C)O[C@@H]2C2=CC(O)=C(OC)C(O)=C2)C=C1O4190.5Semi standard non polar33892256
4'-Methyl-(-)-epigallocatechin 3-(4-methyl-gallate),2TMS,isomer #7COC1=C(O)C=C([C@H]2OC3=CC(O)=CC(O[Si](C)(C)C)=C3C[C@H]2OC(=O)C2=CC(O)=C(OC)C(O[Si](C)(C)C)=C2)C=C1O4197.4Semi standard non polar33892256
4'-Methyl-(-)-epigallocatechin 3-(4-methyl-gallate),2TMS,isomer #8COC1=C(O)C=C([C@H]2OC3=CC(O)=CC(O)=C3C[C@H]2OC(=O)C2=CC(O[Si](C)(C)C)=C(OC)C(O[Si](C)(C)C)=C2)C=C1O4315.5Semi standard non polar33892256
4'-Methyl-(-)-epigallocatechin 3-(4-methyl-gallate),3TMS,isomer #1COC1=C(O)C=C([C@H]2OC3=CC(O)=CC(O)=C3C[C@H]2OC(=O)C2=CC(O[Si](C)(C)C)=C(OC)C(O[Si](C)(C)C)=C2)C=C1O[Si](C)(C)C4115.7Semi standard non polar33892256
4'-Methyl-(-)-epigallocatechin 3-(4-methyl-gallate),3TMS,isomer #10COC1=C(O)C=C([C@H]2OC3=CC(O)=CC(O[Si](C)(C)C)=C3C[C@H]2OC(=O)C2=CC(O[Si](C)(C)C)=C(OC)C(O[Si](C)(C)C)=C2)C=C1O4042.8Semi standard non polar33892256
4'-Methyl-(-)-epigallocatechin 3-(4-methyl-gallate),3TMS,isomer #2COC1=C(O)C=C(C(=O)O[C@@H]2CC3=C(C=C(O)C=C3O[Si](C)(C)C)O[C@@H]2C2=CC(O)=C(OC)C(O[Si](C)(C)C)=C2)C=C1O[Si](C)(C)C4013.7Semi standard non polar33892256
4'-Methyl-(-)-epigallocatechin 3-(4-methyl-gallate),3TMS,isomer #3COC1=C(O)C=C(C(=O)O[C@@H]2CC3=C(O)C=C(O[Si](C)(C)C)C=C3O[C@@H]2C2=CC(O)=C(OC)C(O[Si](C)(C)C)=C2)C=C1O[Si](C)(C)C4045.6Semi standard non polar33892256
4'-Methyl-(-)-epigallocatechin 3-(4-methyl-gallate),3TMS,isomer #4COC1=C(O)C=C(C(=O)O[C@@H]2CC3=C(O)C=C(O)C=C3O[C@@H]2C2=CC(O[Si](C)(C)C)=C(OC)C(O[Si](C)(C)C)=C2)C=C1O[Si](C)(C)C4107.3Semi standard non polar33892256
4'-Methyl-(-)-epigallocatechin 3-(4-methyl-gallate),3TMS,isomer #5COC1=C(O)C=C(C(=O)O[C@@H]2CC3=C(C=C(O[Si](C)(C)C)C=C3O[Si](C)(C)C)O[C@@H]2C2=CC(O)=C(OC)C(O[Si](C)(C)C)=C2)C=C1O4053.0Semi standard non polar33892256
4'-Methyl-(-)-epigallocatechin 3-(4-methyl-gallate),3TMS,isomer #6COC1=C(O)C=C(C(=O)O[C@@H]2CC3=C(C=C(O)C=C3O[Si](C)(C)C)O[C@@H]2C2=CC(O[Si](C)(C)C)=C(OC)C(O[Si](C)(C)C)=C2)C=C1O4026.3Semi standard non polar33892256
4'-Methyl-(-)-epigallocatechin 3-(4-methyl-gallate),3TMS,isomer #7COC1=C(O)C=C(C(=O)O[C@@H]2CC3=C(O)C=C(O[Si](C)(C)C)C=C3O[C@@H]2C2=CC(O[Si](C)(C)C)=C(OC)C(O[Si](C)(C)C)=C2)C=C1O4061.5Semi standard non polar33892256
4'-Methyl-(-)-epigallocatechin 3-(4-methyl-gallate),3TMS,isomer #8COC1=C(O)C=C([C@H]2OC3=CC(O[Si](C)(C)C)=CC(O[Si](C)(C)C)=C3C[C@H]2OC(=O)C2=CC(O)=C(OC)C(O[Si](C)(C)C)=C2)C=C1O4062.6Semi standard non polar33892256
4'-Methyl-(-)-epigallocatechin 3-(4-methyl-gallate),3TMS,isomer #9COC1=C(O)C=C([C@H]2OC3=CC(O[Si](C)(C)C)=CC(O)=C3C[C@H]2OC(=O)C2=CC(O[Si](C)(C)C)=C(OC)C(O[Si](C)(C)C)=C2)C=C1O4077.9Semi standard non polar33892256
4'-Methyl-(-)-epigallocatechin 3-(4-methyl-gallate),4TMS,isomer #1COC1=C(O[Si](C)(C)C)C=C(C(=O)O[C@@H]2CC3=C(O)C=C(O)C=C3O[C@@H]2C2=CC(O[Si](C)(C)C)=C(OC)C(O[Si](C)(C)C)=C2)C=C1O[Si](C)(C)C4029.4Semi standard non polar33892256
4'-Methyl-(-)-epigallocatechin 3-(4-methyl-gallate),4TMS,isomer #2COC1=C(O)C=C([C@H]2OC3=CC(O[Si](C)(C)C)=CC(O)=C3C[C@H]2OC(=O)C2=CC(O[Si](C)(C)C)=C(OC)C(O[Si](C)(C)C)=C2)C=C1O[Si](C)(C)C3976.9Semi standard non polar33892256
4'-Methyl-(-)-epigallocatechin 3-(4-methyl-gallate),4TMS,isomer #3COC1=C(O)C=C([C@H]2OC3=CC(O)=CC(O[Si](C)(C)C)=C3C[C@H]2OC(=O)C2=CC(O[Si](C)(C)C)=C(OC)C(O[Si](C)(C)C)=C2)C=C1O[Si](C)(C)C3955.5Semi standard non polar33892256
4'-Methyl-(-)-epigallocatechin 3-(4-methyl-gallate),4TMS,isomer #4COC1=C(O)C=C(C(=O)O[C@@H]2CC3=C(C=C(O[Si](C)(C)C)C=C3O[Si](C)(C)C)O[C@@H]2C2=CC(O)=C(OC)C(O[Si](C)(C)C)=C2)C=C1O[Si](C)(C)C3968.6Semi standard non polar33892256
4'-Methyl-(-)-epigallocatechin 3-(4-methyl-gallate),4TMS,isomer #5COC1=C(O)C=C(C(=O)O[C@@H]2CC3=C(C=C(O)C=C3O[Si](C)(C)C)O[C@@H]2C2=CC(O[Si](C)(C)C)=C(OC)C(O[Si](C)(C)C)=C2)C=C1O[Si](C)(C)C3955.0Semi standard non polar33892256
4'-Methyl-(-)-epigallocatechin 3-(4-methyl-gallate),4TMS,isomer #6COC1=C(O)C=C(C(=O)O[C@@H]2CC3=C(O)C=C(O[Si](C)(C)C)C=C3O[C@@H]2C2=CC(O[Si](C)(C)C)=C(OC)C(O[Si](C)(C)C)=C2)C=C1O[Si](C)(C)C3977.5Semi standard non polar33892256
4'-Methyl-(-)-epigallocatechin 3-(4-methyl-gallate),4TMS,isomer #7COC1=C(O)C=C(C(=O)O[C@@H]2CC3=C(C=C(O[Si](C)(C)C)C=C3O[Si](C)(C)C)O[C@@H]2C2=CC(O[Si](C)(C)C)=C(OC)C(O[Si](C)(C)C)=C2)C=C1O4001.0Semi standard non polar33892256
4'-Methyl-(-)-epigallocatechin 3-(4-methyl-gallate),4TMS,isomer #8COC1=C(O)C=C([C@H]2OC3=CC(O[Si](C)(C)C)=CC(O[Si](C)(C)C)=C3C[C@H]2OC(=O)C2=CC(O[Si](C)(C)C)=C(OC)C(O[Si](C)(C)C)=C2)C=C1O4006.8Semi standard non polar33892256
4'-Methyl-(-)-epigallocatechin 3-(4-methyl-gallate),5TMS,isomer #1COC1=C(O[Si](C)(C)C)C=C(C(=O)O[C@@H]2CC3=C(C=C(O)C=C3O[Si](C)(C)C)O[C@@H]2C2=CC(O[Si](C)(C)C)=C(OC)C(O[Si](C)(C)C)=C2)C=C1O[Si](C)(C)C3967.1Semi standard non polar33892256
4'-Methyl-(-)-epigallocatechin 3-(4-methyl-gallate),5TMS,isomer #2COC1=C(O[Si](C)(C)C)C=C(C(=O)O[C@@H]2CC3=C(O)C=C(O[Si](C)(C)C)C=C3O[C@@H]2C2=CC(O[Si](C)(C)C)=C(OC)C(O[Si](C)(C)C)=C2)C=C1O[Si](C)(C)C3973.4Semi standard non polar33892256
4'-Methyl-(-)-epigallocatechin 3-(4-methyl-gallate),5TMS,isomer #3COC1=C(O)C=C([C@H]2OC3=CC(O[Si](C)(C)C)=CC(O[Si](C)(C)C)=C3C[C@H]2OC(=O)C2=CC(O[Si](C)(C)C)=C(OC)C(O[Si](C)(C)C)=C2)C=C1O[Si](C)(C)C3975.8Semi standard non polar33892256
4'-Methyl-(-)-epigallocatechin 3-(4-methyl-gallate),5TMS,isomer #4COC1=C(O)C=C(C(=O)O[C@@H]2CC3=C(C=C(O[Si](C)(C)C)C=C3O[Si](C)(C)C)O[C@@H]2C2=CC(O[Si](C)(C)C)=C(OC)C(O[Si](C)(C)C)=C2)C=C1O[Si](C)(C)C3970.1Semi standard non polar33892256
4'-Methyl-(-)-epigallocatechin 3-(4-methyl-gallate),1TBDMS,isomer #1COC1=C(O)C=C(C(=O)O[C@@H]2CC3=C(O)C=C(O)C=C3O[C@@H]2C2=CC(O)=C(OC)C(O[Si](C)(C)C(C)(C)C)=C2)C=C1O4746.6Semi standard non polar33892256
4'-Methyl-(-)-epigallocatechin 3-(4-methyl-gallate),1TBDMS,isomer #2COC1=C(O)C=C(C(=O)O[C@@H]2CC3=C(O)C=C(O[Si](C)(C)C(C)(C)C)C=C3O[C@@H]2C2=CC(O)=C(OC)C(O)=C2)C=C1O4716.2Semi standard non polar33892256
4'-Methyl-(-)-epigallocatechin 3-(4-methyl-gallate),1TBDMS,isomer #3COC1=C(O)C=C(C(=O)O[C@@H]2CC3=C(C=C(O)C=C3O[Si](C)(C)C(C)(C)C)O[C@@H]2C2=CC(O)=C(OC)C(O)=C2)C=C1O4674.2Semi standard non polar33892256
4'-Methyl-(-)-epigallocatechin 3-(4-methyl-gallate),1TBDMS,isomer #4COC1=C(O)C=C([C@H]2OC3=CC(O)=CC(O)=C3C[C@H]2OC(=O)C2=CC(O)=C(OC)C(O[Si](C)(C)C(C)(C)C)=C2)C=C1O4753.6Semi standard non polar33892256
4'-Methyl-(-)-epigallocatechin 3-(4-methyl-gallate),2TBDMS,isomer #1COC1=C(O)C=C(C(=O)O[C@@H]2CC3=C(O)C=C(O)C=C3O[C@@H]2C2=CC(O)=C(OC)C(O[Si](C)(C)C(C)(C)C)=C2)C=C1O[Si](C)(C)C(C)(C)C4757.2Semi standard non polar33892256
4'-Methyl-(-)-epigallocatechin 3-(4-methyl-gallate),2TBDMS,isomer #2COC1=C(O)C=C(C(=O)O[C@@H]2CC3=C(C=C(O)C=C3O[Si](C)(C)C(C)(C)C)O[C@@H]2C2=CC(O)=C(OC)C(O[Si](C)(C)C(C)(C)C)=C2)C=C1O4697.4Semi standard non polar33892256
4'-Methyl-(-)-epigallocatechin 3-(4-methyl-gallate),2TBDMS,isomer #3COC1=C(O)C=C(C(=O)O[C@@H]2CC3=C(O)C=C(O[Si](C)(C)C(C)(C)C)C=C3O[C@@H]2C2=CC(O)=C(OC)C(O[Si](C)(C)C(C)(C)C)=C2)C=C1O4748.4Semi standard non polar33892256
4'-Methyl-(-)-epigallocatechin 3-(4-methyl-gallate),2TBDMS,isomer #4COC1=C(O)C=C(C(=O)O[C@@H]2CC3=C(O)C=C(O)C=C3O[C@@H]2C2=CC(O[Si](C)(C)C(C)(C)C)=C(OC)C(O[Si](C)(C)C(C)(C)C)=C2)C=C1O4787.4Semi standard non polar33892256
4'-Methyl-(-)-epigallocatechin 3-(4-methyl-gallate),2TBDMS,isomer #5COC1=C(O)C=C([C@H]2OC3=CC(O[Si](C)(C)C(C)(C)C)=CC(O)=C3C[C@H]2OC(=O)C2=CC(O)=C(OC)C(O[Si](C)(C)C(C)(C)C)=C2)C=C1O4755.1Semi standard non polar33892256
4'-Methyl-(-)-epigallocatechin 3-(4-methyl-gallate),2TBDMS,isomer #6COC1=C(O)C=C(C(=O)O[C@@H]2CC3=C(C=C(O[Si](C)(C)C(C)(C)C)C=C3O[Si](C)(C)C(C)(C)C)O[C@@H]2C2=CC(O)=C(OC)C(O)=C2)C=C1O4726.0Semi standard non polar33892256
4'-Methyl-(-)-epigallocatechin 3-(4-methyl-gallate),2TBDMS,isomer #7COC1=C(O)C=C([C@H]2OC3=CC(O)=CC(O[Si](C)(C)C(C)(C)C)=C3C[C@H]2OC(=O)C2=CC(O)=C(OC)C(O[Si](C)(C)C(C)(C)C)=C2)C=C1O4709.3Semi standard non polar33892256
4'-Methyl-(-)-epigallocatechin 3-(4-methyl-gallate),2TBDMS,isomer #8COC1=C(O)C=C([C@H]2OC3=CC(O)=CC(O)=C3C[C@H]2OC(=O)C2=CC(O[Si](C)(C)C(C)(C)C)=C(OC)C(O[Si](C)(C)C(C)(C)C)=C2)C=C1O4803.6Semi standard non polar33892256
4'-Methyl-(-)-epigallocatechin 3-(4-methyl-gallate),3TBDMS,isomer #1COC1=C(O)C=C([C@H]2OC3=CC(O)=CC(O)=C3C[C@H]2OC(=O)C2=CC(O[Si](C)(C)C(C)(C)C)=C(OC)C(O[Si](C)(C)C(C)(C)C)=C2)C=C1O[Si](C)(C)C(C)(C)C4789.0Semi standard non polar33892256
4'-Methyl-(-)-epigallocatechin 3-(4-methyl-gallate),3TBDMS,isomer #10COC1=C(O)C=C([C@H]2OC3=CC(O)=CC(O[Si](C)(C)C(C)(C)C)=C3C[C@H]2OC(=O)C2=CC(O[Si](C)(C)C(C)(C)C)=C(OC)C(O[Si](C)(C)C(C)(C)C)=C2)C=C1O4758.5Semi standard non polar33892256
4'-Methyl-(-)-epigallocatechin 3-(4-methyl-gallate),3TBDMS,isomer #2COC1=C(O)C=C(C(=O)O[C@@H]2CC3=C(C=C(O)C=C3O[Si](C)(C)C(C)(C)C)O[C@@H]2C2=CC(O)=C(OC)C(O[Si](C)(C)C(C)(C)C)=C2)C=C1O[Si](C)(C)C(C)(C)C4727.8Semi standard non polar33892256
4'-Methyl-(-)-epigallocatechin 3-(4-methyl-gallate),3TBDMS,isomer #3COC1=C(O)C=C(C(=O)O[C@@H]2CC3=C(O)C=C(O[Si](C)(C)C(C)(C)C)C=C3O[C@@H]2C2=CC(O)=C(OC)C(O[Si](C)(C)C(C)(C)C)=C2)C=C1O[Si](C)(C)C(C)(C)C4755.7Semi standard non polar33892256
4'-Methyl-(-)-epigallocatechin 3-(4-methyl-gallate),3TBDMS,isomer #4COC1=C(O)C=C(C(=O)O[C@@H]2CC3=C(O)C=C(O)C=C3O[C@@H]2C2=CC(O[Si](C)(C)C(C)(C)C)=C(OC)C(O[Si](C)(C)C(C)(C)C)=C2)C=C1O[Si](C)(C)C(C)(C)C4789.5Semi standard non polar33892256
4'-Methyl-(-)-epigallocatechin 3-(4-methyl-gallate),3TBDMS,isomer #5COC1=C(O)C=C(C(=O)O[C@@H]2CC3=C(C=C(O[Si](C)(C)C(C)(C)C)C=C3O[Si](C)(C)C(C)(C)C)O[C@@H]2C2=CC(O)=C(OC)C(O[Si](C)(C)C(C)(C)C)=C2)C=C1O4783.6Semi standard non polar33892256
4'-Methyl-(-)-epigallocatechin 3-(4-methyl-gallate),3TBDMS,isomer #6COC1=C(O)C=C(C(=O)O[C@@H]2CC3=C(C=C(O)C=C3O[Si](C)(C)C(C)(C)C)O[C@@H]2C2=CC(O[Si](C)(C)C(C)(C)C)=C(OC)C(O[Si](C)(C)C(C)(C)C)=C2)C=C1O4757.6Semi standard non polar33892256
4'-Methyl-(-)-epigallocatechin 3-(4-methyl-gallate),3TBDMS,isomer #7COC1=C(O)C=C(C(=O)O[C@@H]2CC3=C(O)C=C(O[Si](C)(C)C(C)(C)C)C=C3O[C@@H]2C2=CC(O[Si](C)(C)C(C)(C)C)=C(OC)C(O[Si](C)(C)C(C)(C)C)=C2)C=C1O4796.8Semi standard non polar33892256
4'-Methyl-(-)-epigallocatechin 3-(4-methyl-gallate),3TBDMS,isomer #8COC1=C(O)C=C([C@H]2OC3=CC(O[Si](C)(C)C(C)(C)C)=CC(O[Si](C)(C)C(C)(C)C)=C3C[C@H]2OC(=O)C2=CC(O)=C(OC)C(O[Si](C)(C)C(C)(C)C)=C2)C=C1O4782.3Semi standard non polar33892256
4'-Methyl-(-)-epigallocatechin 3-(4-methyl-gallate),3TBDMS,isomer #9COC1=C(O)C=C([C@H]2OC3=CC(O[Si](C)(C)C(C)(C)C)=CC(O)=C3C[C@H]2OC(=O)C2=CC(O[Si](C)(C)C(C)(C)C)=C(OC)C(O[Si](C)(C)C(C)(C)C)=C2)C=C1O4795.4Semi standard non polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted GC-MSPredicted GC-MS Spectrum - 4'-Methyl-(-)-epigallocatechin 3-(4-methyl-gallate) GC-MS (Non-derivatized) - 70eV, Positivesplash10-014i-0913100000-b1ee5a87a91ce8cf97d52017-09-01Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 4'-Methyl-(-)-epigallocatechin 3-(4-methyl-gallate) GC-MS (2 TMS) - 70eV, Positivesplash10-014i-2374019000-4b330e0d39bafe4e054b2017-10-06Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 4'-Methyl-(-)-epigallocatechin 3-(4-methyl-gallate) 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 - 4'-Methyl-(-)-epigallocatechin 3-(4-methyl-gallate) 10V, Positive-QTOFsplash10-000i-0901400000-2708af26a40a70e195852017-09-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 4'-Methyl-(-)-epigallocatechin 3-(4-methyl-gallate) 20V, Positive-QTOFsplash10-00dr-0900000000-9ad719d5a35bf4859ee42017-09-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 4'-Methyl-(-)-epigallocatechin 3-(4-methyl-gallate) 40V, Positive-QTOFsplash10-00dr-2900000000-3598cfcef946b0dff5d62017-09-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 4'-Methyl-(-)-epigallocatechin 3-(4-methyl-gallate) 10V, Negative-QTOFsplash10-000i-0201900000-23d594b45a82584ace7a2017-09-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 4'-Methyl-(-)-epigallocatechin 3-(4-methyl-gallate) 20V, Negative-QTOFsplash10-00m1-0605900000-f363764df8038df2d1502017-09-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 4'-Methyl-(-)-epigallocatechin 3-(4-methyl-gallate) 40V, Negative-QTOFsplash10-00o0-0901100000-037cf374b5b3228645e92017-09-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 4'-Methyl-(-)-epigallocatechin 3-(4-methyl-gallate) 10V, Negative-QTOFsplash10-000i-0301900000-aebeed444611ca2c198a2021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 4'-Methyl-(-)-epigallocatechin 3-(4-methyl-gallate) 20V, Negative-QTOFsplash10-0f80-0811900000-96c5ddcd09aec1f4a6932021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 4'-Methyl-(-)-epigallocatechin 3-(4-methyl-gallate) 40V, Negative-QTOFsplash10-029i-2903200000-1b6346a9d488d9b214b92021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 4'-Methyl-(-)-epigallocatechin 3-(4-methyl-gallate) 10V, Positive-QTOFsplash10-0f79-0105900000-256204dbc537960c40ee2021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 4'-Methyl-(-)-epigallocatechin 3-(4-methyl-gallate) 20V, Positive-QTOFsplash10-014r-0905800000-2a2f7075eb023d400c7d2021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 4'-Methyl-(-)-epigallocatechin 3-(4-methyl-gallate) 40V, Positive-QTOFsplash10-0uy0-1927300000-e7f9d0e83108d04049892021-09-22Wishart LabView Spectrum
Biological Properties
Cellular Locations
  • Membrane
Biospecimen Locations
  • Blood
  • Urine
Tissue LocationsNot Available
Pathways
Normal Concentrations
BiospecimenStatusValueAgeSexConditionReferenceDetails
BloodExpected but not QuantifiedNot QuantifiedNot AvailableNot AvailableConsuming polyphenols described by Phenol-Explorer entry 772 details
UrineExpected but not QuantifiedNot QuantifiedNot AvailableNot AvailableConsuming polyphenols described by Phenol-Explorer entry 772 details
Abnormal Concentrations
Not Available
Associated Disorders and Diseases
Disease ReferencesNone
Associated OMIM IDsNone
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FooDB IDFDB029827
KNApSAcK IDNot Available
Chemspider ID28477210
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound23583136
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. Neveu V, Perez-Jimenez J, Vos F, Crespy V, du Chaffaut L, Mennen L, Knox C, Eisner R, Cruz J, Wishart D, Scalbert A: Phenol-Explorer: an online comprehensive database on polyphenol contents in foods. Database (Oxford). 2010;2010:bap024. doi: 10.1093/database/bap024. Epub 2010 Jan 8. [PubMed:20428313 ]