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Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2012-09-12 00:44:37 UTC
Update Date2022-03-07 02:56:10 UTC
HMDB IDHMDB0039328
Secondary Accession Numbers
  • HMDB39328
Metabolite Identification
Common NameEpicatechin 3-O-(4-methylgallate)
DescriptionEpicatechin 3-O-(4-methylgallate), also known as 3-O-(4-methylgalloyl)epicatechin, belongs to the class of organic compounds known as catechin gallates. These are organic compounds containing a gallate moiety glycosidically linked to a catechin. Epicatechin 3-O-(4-methylgallate) has been detected, but not quantified in, pomegranates (Punica granatum). This could make epicatechin 3-O-(4-methylgallate) a potential biomarker for the consumption of these foods. Based on a literature review very few articles have been published on Epicatechin 3-O-(4-methylgallate).
Structure
Data?1563863355
Synonyms
ValueSource
Epicatechin 3-O-(4-methylgallic acid)Generator
3-O-(4-Methylgalloyl)epicatechinHMDB
Epicatechin 3-O-(4-O-methylgallate)HMDB
Epicatechin 3-O-(4-O-methylgallic acid)HMDB
Chemical FormulaC23H20O10
Average Molecular Weight456.3989
Monoisotopic Molecular Weight456.10564686
IUPAC Name(2R,3R)-2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-3,4-dihydro-2H-1-benzopyran-3-yl 3,5-dihydroxy-4-methoxybenzoate
Traditional Name(2R,3R)-2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-3,4-dihydro-2H-1-benzopyran-3-yl 3,5-dihydroxy-4-methoxybenzoate
CAS Registry Number108907-44-4
SMILES
COC1=C(O)C=C(C=C1O)C(=O)O[C@@H]1CC2=C(O[C@@H]1C1=CC(O)=C(O)C=C1)C=C(O)C=C2O
InChI Identifier
InChI=1S/C23H20O10/c1-31-22-17(28)5-11(6-18(22)29)23(30)33-20-9-13-15(26)7-12(24)8-19(13)32-21(20)10-2-3-14(25)16(27)4-10/h2-8,20-21,24-29H,9H2,1H3/t20-,21-/m1/s1
InChI KeyBXDRTHBTGNNTEW-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
  • 3'-hydroxyflavonoid
  • 4'-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
  • Phenol ether
  • Methoxybenzene
  • Anisole
  • Phenoxy compound
  • Benzoyl
  • Resorcinol
  • Catechol
  • Phenol
  • 1-hydroxy-4-unsubstituted benzenoid
  • 1-hydroxy-2-unsubstituted benzenoid
  • Alkyl aryl ether
  • Monocyclic benzene moiety
  • Benzenoid
  • Carboxylic acid ester
  • Oxacycle
  • Organoheterocyclic compound
  • Carboxylic acid derivative
  • Monocarboxylic acid or derivatives
  • Ether
  • Organooxygen compound
  • Organic oxide
  • Hydrocarbon derivative
  • Organic oxygen compound
  • Aromatic heteropolycyclic compound
Molecular FrameworkAromatic heteropolycyclic compounds
External Descriptors
Ontology
Physiological effectNot Available
Disposition
ProcessNot Available
RoleNot Available
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 Solubility0.028 g/LALOGPS
logP2.84ALOGPS
logP3.53ChemAxon
logS-4.2ALOGPS
pKa (Strongest Acidic)8.74ChemAxon
pKa (Strongest Basic)-4.4ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count9ChemAxon
Hydrogen Donor Count6ChemAxon
Polar Surface Area166.14 ŲChemAxon
Rotatable Bond Count5ChemAxon
Refractivity114.25 m³·mol⁻¹ChemAxon
Polarizability43.99 ųChemAxon
Number of Rings4ChemAxon
BioavailabilityYesChemAxon
Rule of FiveNoChemAxon
Ghose FilterYesChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Predicted Chromatographic Properties

Predicted Collision Cross Sections

PredictorAdduct TypeCCS Value (Å2)Reference
DarkChem[M+H]+207.85631661259
DarkChem[M-H]-204.17131661259
DeepCCS[M+H]+195.78430932474
DeepCCS[M-H]-193.38930932474
DeepCCS[M-2H]-226.33230932474
DeepCCS[M+Na]+201.69730932474
AllCCS[M+H]+206.832859911
AllCCS[M+H-H2O]+204.332859911
AllCCS[M+NH4]+209.032859911
AllCCS[M+Na]+209.632859911
AllCCS[M-H]-203.432859911
AllCCS[M+Na-2H]-203.432859911
AllCCS[M+HCOO]-203.632859911

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
Epicatechin 3-O-(4-methylgallate)COC1=C(O)C=C(C=C1O)C(=O)O[C@@H]1CC2=C(O[C@@H]1C1=CC(O)=C(O)C=C1)C=C(O)C=C2O6292.4Standard polar33892256
Epicatechin 3-O-(4-methylgallate)COC1=C(O)C=C(C=C1O)C(=O)O[C@@H]1CC2=C(O[C@@H]1C1=CC(O)=C(O)C=C1)C=C(O)C=C2O4186.2Standard non polar33892256
Epicatechin 3-O-(4-methylgallate)COC1=C(O)C=C(C=C1O)C(=O)O[C@@H]1CC2=C(O[C@@H]1C1=CC(O)=C(O)C=C1)C=C(O)C=C2O4432.1Semi standard non polar33892256

Derivatized

Derivative Name / StructureSMILESKovats RI ValueColumn TypeReference
Epicatechin 3-O-(4-methylgallate),1TMS,isomer #1COC1=C(O)C=C(C(=O)O[C@@H]2CC3=C(O)C=C(O)C=C3O[C@@H]2C2=CC=C(O)C(O)=C2)C=C1O[Si](C)(C)C4301.9Semi standard non polar33892256
Epicatechin 3-O-(4-methylgallate),1TMS,isomer #2COC1=C(O)C=C(C(=O)O[C@@H]2CC3=C(O)C=C(O)C=C3O[C@@H]2C2=CC=C(O)C(O[Si](C)(C)C)=C2)C=C1O4377.5Semi standard non polar33892256
Epicatechin 3-O-(4-methylgallate),1TMS,isomer #3COC1=C(O)C=C(C(=O)O[C@@H]2CC3=C(O)C=C(O)C=C3O[C@@H]2C2=CC=C(O[Si](C)(C)C)C(O)=C2)C=C1O4394.8Semi standard non polar33892256
Epicatechin 3-O-(4-methylgallate),1TMS,isomer #4COC1=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=C(O)C(O)=C2)C=C1O4340.5Semi standard non polar33892256
Epicatechin 3-O-(4-methylgallate),1TMS,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=C(O)C(O)=C2)C=C1O4282.1Semi standard non polar33892256
Epicatechin 3-O-(4-methylgallate),2TMS,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=C(O)C(O)=C2)C=C1O[Si](C)(C)C4170.4Semi standard non polar33892256
Epicatechin 3-O-(4-methylgallate),2TMS,isomer #10COC1=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=C(O[Si](C)(C)C)C(O)=C2)C=C1O4132.8Semi standard non polar33892256
Epicatechin 3-O-(4-methylgallate),2TMS,isomer #11COC1=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=C(O)C(O)=C2)C=C1O4034.6Semi standard non polar33892256
Epicatechin 3-O-(4-methylgallate),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=C(O)C(O)=C2)C=C1O[Si](C)(C)C4113.9Semi standard non polar33892256
Epicatechin 3-O-(4-methylgallate),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=C(O)C(O)=C2)C=C1O[Si](C)(C)C4140.3Semi standard non polar33892256
Epicatechin 3-O-(4-methylgallate),2TMS,isomer #4COC1=C(O)C=C(C(=O)O[C@@H]2CC3=C(O)C=C(O)C=C3O[C@@H]2C2=CC=C(O[Si](C)(C)C)C(O)=C2)C=C1O[Si](C)(C)C4182.1Semi standard non polar33892256
Epicatechin 3-O-(4-methylgallate),2TMS,isomer #5COC1=C(O)C=C(C(=O)O[C@@H]2CC3=C(O)C=C(O)C=C3O[C@@H]2C2=CC=C(O)C(O[Si](C)(C)C)=C2)C=C1O[Si](C)(C)C4172.5Semi standard non polar33892256
Epicatechin 3-O-(4-methylgallate),2TMS,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=C(O)C(O[Si](C)(C)C)=C2)C=C1O4058.0Semi standard non polar33892256
Epicatechin 3-O-(4-methylgallate),2TMS,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=C(O)C(O[Si](C)(C)C)=C2)C=C1O4119.1Semi standard non polar33892256
Epicatechin 3-O-(4-methylgallate),2TMS,isomer #8COC1=C(O)C=C(C(=O)O[C@@H]2CC3=C(O)C=C(O)C=C3O[C@@H]2C2=CC=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C2)C=C1O4158.9Semi standard non polar33892256
Epicatechin 3-O-(4-methylgallate),2TMS,isomer #9COC1=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=C(O[Si](C)(C)C)C(O)=C2)C=C1O4074.7Semi standard non polar33892256
Epicatechin 3-O-(4-methylgallate),3TMS,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=C(O)C(O)=C2)C=C1O[Si](C)(C)C4040.9Semi standard non polar33892256
Epicatechin 3-O-(4-methylgallate),3TMS,isomer #10COC1=C(O)C=C(C(=O)O[C@@H]2CC3=C(O)C=C(O)C=C3O[C@@H]2C2=CC=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C2)C=C1O[Si](C)(C)C4009.9Semi standard non polar33892256
Epicatechin 3-O-(4-methylgallate),3TMS,isomer #11COC1=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=C(O)C(O[Si](C)(C)C)=C2)C=C1O3932.1Semi standard non polar33892256
Epicatechin 3-O-(4-methylgallate),3TMS,isomer #12COC1=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=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C2)C=C1O3913.4Semi standard non polar33892256
Epicatechin 3-O-(4-methylgallate),3TMS,isomer #13COC1=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=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C2)C=C1O3960.1Semi standard non polar33892256
Epicatechin 3-O-(4-methylgallate),3TMS,isomer #14COC1=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=C(O[Si](C)(C)C)C(O)=C2)C=C1O3959.7Semi standard non polar33892256
Epicatechin 3-O-(4-methylgallate),3TMS,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=C(O)C(O)=C2)C=C1O[Si](C)(C)C4049.6Semi standard non polar33892256
Epicatechin 3-O-(4-methylgallate),3TMS,isomer #3COC1=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=C(O[Si](C)(C)C)C(O)=C2)C=C1O[Si](C)(C)C4040.2Semi standard non polar33892256
Epicatechin 3-O-(4-methylgallate),3TMS,isomer #4COC1=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=C(O)C(O[Si](C)(C)C)=C2)C=C1O[Si](C)(C)C4026.8Semi standard non polar33892256
Epicatechin 3-O-(4-methylgallate),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=C(O)C(O)=C2)C=C1O[Si](C)(C)C3908.2Semi standard non polar33892256
Epicatechin 3-O-(4-methylgallate),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=C(O[Si](C)(C)C)C(O)=C2)C=C1O[Si](C)(C)C3925.4Semi standard non polar33892256
Epicatechin 3-O-(4-methylgallate),3TMS,isomer #7COC1=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=C(O)C(O[Si](C)(C)C)=C2)C=C1O[Si](C)(C)C3895.4Semi standard non polar33892256
Epicatechin 3-O-(4-methylgallate),3TMS,isomer #8COC1=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=C(O[Si](C)(C)C)C(O)=C2)C=C1O[Si](C)(C)C3962.5Semi standard non polar33892256
Epicatechin 3-O-(4-methylgallate),3TMS,isomer #9COC1=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=C(O)C(O[Si](C)(C)C)=C2)C=C1O[Si](C)(C)C3933.2Semi standard non polar33892256
Epicatechin 3-O-(4-methylgallate),4TMS,isomer #1COC1=C(O[Si](C)(C)C)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=C(O)C(O)=C2)C=C1O[Si](C)(C)C3862.2Semi standard non polar33892256
Epicatechin 3-O-(4-methylgallate),4TMS,isomer #10COC1=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=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C2)C=C1O[Si](C)(C)C3910.6Semi standard non polar33892256
Epicatechin 3-O-(4-methylgallate),4TMS,isomer #11COC1=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=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C2)C=C1O3929.9Semi standard non polar33892256
Epicatechin 3-O-(4-methylgallate),4TMS,isomer #2COC1=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=C(O[Si](C)(C)C)C(O)=C2)C=C1O[Si](C)(C)C3870.5Semi standard non polar33892256
Epicatechin 3-O-(4-methylgallate),4TMS,isomer #3COC1=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=C(O)C(O[Si](C)(C)C)=C2)C=C1O[Si](C)(C)C3851.5Semi standard non polar33892256
Epicatechin 3-O-(4-methylgallate),4TMS,isomer #4COC1=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=C(O[Si](C)(C)C)C(O)=C2)C=C1O[Si](C)(C)C3906.2Semi standard non polar33892256
Epicatechin 3-O-(4-methylgallate),4TMS,isomer #5COC1=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=C(O)C(O[Si](C)(C)C)=C2)C=C1O[Si](C)(C)C3882.6Semi standard non polar33892256
Epicatechin 3-O-(4-methylgallate),4TMS,isomer #6COC1=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=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C2)C=C1O[Si](C)(C)C3945.1Semi standard non polar33892256
Epicatechin 3-O-(4-methylgallate),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=C(O[Si](C)(C)C)C(O)=C2)C=C1O[Si](C)(C)C3902.5Semi standard non polar33892256
Epicatechin 3-O-(4-methylgallate),4TMS,isomer #8COC1=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=C(O)C(O[Si](C)(C)C)=C2)C=C1O[Si](C)(C)C3880.1Semi standard non polar33892256
Epicatechin 3-O-(4-methylgallate),4TMS,isomer #9COC1=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=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C2)C=C1O[Si](C)(C)C3868.7Semi standard non polar33892256
Epicatechin 3-O-(4-methylgallate),5TMS,isomer #1COC1=C(O[Si](C)(C)C)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=C(O[Si](C)(C)C)C(O)=C2)C=C1O[Si](C)(C)C3895.8Semi standard non polar33892256
Epicatechin 3-O-(4-methylgallate),5TMS,isomer #2COC1=C(O[Si](C)(C)C)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=C(O)C(O[Si](C)(C)C)=C2)C=C1O[Si](C)(C)C3885.1Semi standard non polar33892256
Epicatechin 3-O-(4-methylgallate),5TMS,isomer #3COC1=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=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C2)C=C1O[Si](C)(C)C3881.1Semi standard non polar33892256
Epicatechin 3-O-(4-methylgallate),5TMS,isomer #4COC1=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=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C2)C=C1O[Si](C)(C)C3908.4Semi standard non polar33892256
Epicatechin 3-O-(4-methylgallate),5TMS,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=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C2)C=C1O[Si](C)(C)C3900.7Semi standard non polar33892256
Epicatechin 3-O-(4-methylgallate),6TMS,isomer #1COC1=C(O[Si](C)(C)C)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=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C2)C=C1O[Si](C)(C)C3894.5Semi standard non polar33892256
Epicatechin 3-O-(4-methylgallate),1TBDMS,isomer #1COC1=C(O)C=C(C(=O)O[C@@H]2CC3=C(O)C=C(O)C=C3O[C@@H]2C2=CC=C(O)C(O)=C2)C=C1O[Si](C)(C)C(C)(C)C4610.8Semi standard non polar33892256
Epicatechin 3-O-(4-methylgallate),1TBDMS,isomer #2COC1=C(O)C=C(C(=O)O[C@@H]2CC3=C(O)C=C(O)C=C3O[C@@H]2C2=CC=C(O)C(O[Si](C)(C)C(C)(C)C)=C2)C=C1O4674.6Semi standard non polar33892256
Epicatechin 3-O-(4-methylgallate),1TBDMS,isomer #3COC1=C(O)C=C(C(=O)O[C@@H]2CC3=C(O)C=C(O)C=C3O[C@@H]2C2=CC=C(O[Si](C)(C)C(C)(C)C)C(O)=C2)C=C1O4689.9Semi standard non polar33892256
Epicatechin 3-O-(4-methylgallate),1TBDMS,isomer #4COC1=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=C(O)C(O)=C2)C=C1O4616.8Semi standard non polar33892256
Epicatechin 3-O-(4-methylgallate),1TBDMS,isomer #5COC1=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=C(O)C(O)=C2)C=C1O4574.7Semi standard non polar33892256
Epicatechin 3-O-(4-methylgallate),2TBDMS,isomer #1COC1=C(O[Si](C)(C)C(C)(C)C)C=C(C(=O)O[C@@H]2CC3=C(O)C=C(O)C=C3O[C@@H]2C2=CC=C(O)C(O)=C2)C=C1O[Si](C)(C)C(C)(C)C4742.6Semi standard non polar33892256
Epicatechin 3-O-(4-methylgallate),2TBDMS,isomer #10COC1=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=C(O[Si](C)(C)C(C)(C)C)C(O)=C2)C=C1O4703.6Semi standard non polar33892256
Epicatechin 3-O-(4-methylgallate),2TBDMS,isomer #11COC1=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=C(O)C(O)=C2)C=C1O4585.6Semi standard non polar33892256
Epicatechin 3-O-(4-methylgallate),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=C(O)C(O)=C2)C=C1O[Si](C)(C)C(C)(C)C4651.4Semi standard non polar33892256
Epicatechin 3-O-(4-methylgallate),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=C(O)C(O)=C2)C=C1O[Si](C)(C)C(C)(C)C4677.0Semi standard non polar33892256
Epicatechin 3-O-(4-methylgallate),2TBDMS,isomer #4COC1=C(O)C=C(C(=O)O[C@@H]2CC3=C(O)C=C(O)C=C3O[C@@H]2C2=CC=C(O[Si](C)(C)C(C)(C)C)C(O)=C2)C=C1O[Si](C)(C)C(C)(C)C4719.7Semi standard non polar33892256
Epicatechin 3-O-(4-methylgallate),2TBDMS,isomer #5COC1=C(O)C=C(C(=O)O[C@@H]2CC3=C(O)C=C(O)C=C3O[C@@H]2C2=CC=C(O)C(O[Si](C)(C)C(C)(C)C)=C2)C=C1O[Si](C)(C)C(C)(C)C4694.0Semi standard non polar33892256
Epicatechin 3-O-(4-methylgallate),2TBDMS,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=C(O)C(O[Si](C)(C)C(C)(C)C)=C2)C=C1O4621.5Semi standard non polar33892256
Epicatechin 3-O-(4-methylgallate),2TBDMS,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=C(O)C(O[Si](C)(C)C(C)(C)C)=C2)C=C1O4681.8Semi standard non polar33892256
Epicatechin 3-O-(4-methylgallate),2TBDMS,isomer #8COC1=C(O)C=C(C(=O)O[C@@H]2CC3=C(O)C=C(O)C=C3O[C@@H]2C2=CC=C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)=C2)C=C1O4708.3Semi standard non polar33892256
Epicatechin 3-O-(4-methylgallate),2TBDMS,isomer #9COC1=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=C(O[Si](C)(C)C(C)(C)C)C(O)=C2)C=C1O4649.1Semi standard non polar33892256
Epicatechin 3-O-(4-methylgallate),3TBDMS,isomer #1COC1=C(O[Si](C)(C)C(C)(C)C)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=C(O)C(O)=C2)C=C1O[Si](C)(C)C(C)(C)C4713.4Semi standard non polar33892256
Epicatechin 3-O-(4-methylgallate),3TBDMS,isomer #10COC1=C(O)C=C(C(=O)O[C@@H]2CC3=C(O)C=C(O)C=C3O[C@@H]2C2=CC=C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)=C2)C=C1O[Si](C)(C)C(C)(C)C4730.5Semi standard non polar33892256
Epicatechin 3-O-(4-methylgallate),3TBDMS,isomer #11COC1=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=C(O)C(O[Si](C)(C)C(C)(C)C)=C2)C=C1O4730.8Semi standard non polar33892256
Epicatechin 3-O-(4-methylgallate),3TBDMS,isomer #12COC1=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=C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)=C2)C=C1O4701.5Semi standard non polar33892256
Epicatechin 3-O-(4-methylgallate),3TBDMS,isomer #13COC1=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=C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)=C2)C=C1O4749.7Semi standard non polar33892256
Epicatechin 3-O-(4-methylgallate),3TBDMS,isomer #14COC1=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=C(O[Si](C)(C)C(C)(C)C)C(O)=C2)C=C1O4753.5Semi standard non polar33892256
Epicatechin 3-O-(4-methylgallate),3TBDMS,isomer #2COC1=C(O[Si](C)(C)C(C)(C)C)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=C(O)C(O)=C2)C=C1O[Si](C)(C)C(C)(C)C4738.8Semi standard non polar33892256
Epicatechin 3-O-(4-methylgallate),3TBDMS,isomer #3COC1=C(O[Si](C)(C)C(C)(C)C)C=C(C(=O)O[C@@H]2CC3=C(O)C=C(O)C=C3O[C@@H]2C2=CC=C(O[Si](C)(C)C(C)(C)C)C(O)=C2)C=C1O[Si](C)(C)C(C)(C)C4759.2Semi standard non polar33892256
Epicatechin 3-O-(4-methylgallate),3TBDMS,isomer #4COC1=C(O[Si](C)(C)C(C)(C)C)C=C(C(=O)O[C@@H]2CC3=C(O)C=C(O)C=C3O[C@@H]2C2=CC=C(O)C(O[Si](C)(C)C(C)(C)C)=C2)C=C1O[Si](C)(C)C(C)(C)C4735.1Semi standard non polar33892256
Epicatechin 3-O-(4-methylgallate),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=C(O)C(O)=C2)C=C1O[Si](C)(C)C(C)(C)C4638.8Semi standard non polar33892256
Epicatechin 3-O-(4-methylgallate),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=C(O[Si](C)(C)C(C)(C)C)C(O)=C2)C=C1O[Si](C)(C)C(C)(C)C4703.2Semi standard non polar33892256
Epicatechin 3-O-(4-methylgallate),3TBDMS,isomer #7COC1=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=C(O)C(O[Si](C)(C)C(C)(C)C)=C2)C=C1O[Si](C)(C)C(C)(C)C4671.3Semi standard non polar33892256
Epicatechin 3-O-(4-methylgallate),3TBDMS,isomer #8COC1=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=C(O[Si](C)(C)C(C)(C)C)C(O)=C2)C=C1O[Si](C)(C)C(C)(C)C4735.6Semi standard non polar33892256
Epicatechin 3-O-(4-methylgallate),3TBDMS,isomer #9COC1=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=C(O)C(O[Si](C)(C)C(C)(C)C)=C2)C=C1O[Si](C)(C)C(C)(C)C4703.8Semi standard non polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted GC-MSPredicted GC-MS Spectrum - Epicatechin 3-O-(4-methylgallate) GC-MS (Non-derivatized) - 70eV, Positivesplash10-014r-1920000000-1dd2d5a20f49b5dc7abf2017-09-01Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Epicatechin 3-O-(4-methylgallate) GC-MS (3 TMS) - 70eV, Positivesplash10-0a4i-1329007000-4768b097af699029afaa2017-10-06Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Epicatechin 3-O-(4-methylgallate) 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 - Epicatechin 3-O-(4-methylgallate) 10V, Positive-QTOFsplash10-052r-0920600000-c6e55337a04b2f2297fb2016-08-02Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Epicatechin 3-O-(4-methylgallate) 20V, Positive-QTOFsplash10-0079-0910100000-e2aab9c5c16c837d4ddf2016-08-02Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Epicatechin 3-O-(4-methylgallate) 40V, Positive-QTOFsplash10-0079-3900000000-d7b98b0cfdc931299a322016-08-02Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Epicatechin 3-O-(4-methylgallate) 10V, Negative-QTOFsplash10-0a4i-0300900000-32ea5d5d7f8350dc81ad2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Epicatechin 3-O-(4-methylgallate) 20V, Negative-QTOFsplash10-05o9-0914500000-c0eef1519944f06cf0502016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Epicatechin 3-O-(4-methylgallate) 40V, Negative-QTOFsplash10-00o0-0900000000-2f96ee3cbc1dde3fcba92016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Epicatechin 3-O-(4-methylgallate) 10V, Positive-QTOFsplash10-0aor-0804900000-c177556e0669ce2b24f42021-09-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Epicatechin 3-O-(4-methylgallate) 20V, Positive-QTOFsplash10-06di-1963500000-2949cdd96d72b400fd632021-09-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Epicatechin 3-O-(4-methylgallate) 40V, Positive-QTOFsplash10-05ci-0679300000-e928d3939f7a2f27f33f2021-09-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Epicatechin 3-O-(4-methylgallate) 10V, Negative-QTOFsplash10-0a4i-0010900000-0d96acba164818d8039f2021-09-25Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Epicatechin 3-O-(4-methylgallate) 20V, Negative-QTOFsplash10-059i-0904500000-2702ac3403f137443a5a2021-09-25Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Epicatechin 3-O-(4-methylgallate) 40V, Negative-QTOFsplash10-0ka6-3918200000-7ef51062447346ebb2f92021-09-25Wishart LabView Spectrum
Biological Properties
Cellular Locations
  • Membrane
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 IDFDB006782
KNApSAcK IDC00008870
Chemspider ID410662
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound467297
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.. .