precursor

Showing entry for (-)-Epigallocatechin

Identification

PhytoHub ID
PHUB000264
Name
(-)-Epigallocatechin
Synonyms
Not Available
CAS Number
Not Available
Average Mass
306.27
Monoisotopic Mass
306.073952791
Chemical Formula
C15H14O7
IUPAC Name
(3R)-2-(3,4,5-trihydroxyphenyl)-3,4-dihydro-2H-1-benzopyran-3,5,7-triol
InChI Key
XMOCLSLCDHWDHP-KEKZHRQWSA-N
InChI Identifier
InChI=1S/C15H14O7/c16-7-3-9(17)8-5-12(20)15(22-13(8)4-7)6-1-10(18)14(21)11(19)2-6/h1-4,12,15-21H,5H2/t12-,15?/m1/s1
SMILES
O[[email protected]@H]1CC2=C(O)C=C(O)C=C2OC1C1=CC(O)=C(O)C(O)=C1
Structure
MOLSDF3D-SDFPDBSMILESInChI View 3D Structure

Calculated Properties

Solubility (ALOGPS)
8.71e-01 g/l
LogS (ALOGPS)
-2.55
LogP (ALOGPS)
0.71
Hydrogen Acceptors
7
Hydrogen Donors
6
Rotatable Bond Count
1
Polar Surface Area
130.61
Refractivity
75.98060000000001
Polarizability
29.742311731539083
Formal Charge
0
Physiological Charge
0
pKa (strongest basic)
-3.2949984309607405
pKa (strongest acidic)
8.728532640650023
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Taxonomy

Family
Polyphenols
Class
Flavonoids
Sub-class
Flavanols

Spectra

Record IDSourceDescriptionView
ML000101MassBankLC-ESI-ITFT Spectrum - 50 % (nominal), unspecifiedView Spectra
ML000151MassBankLC-ESI-ITFT Spectrum - 50 % (nominal), unspecifiedView Spectra
OUF00224MassBankGC-EI-TOF Spectrum - -, unspecifiedView Spectra

Food Sources

NameGroup
AlmondNuts PublicationsShow
ApricotFruit, Drupes PublicationsShow
Black teaTeas and herbal teas PublicationsShow
Green teaTeas and herbal teas PublicationsShow

Metabolism

PrecursorMetaboliteSpeciesBiofluidsFormulaMonoisotopic mass
(-)-Epigallocatechin (Epi)gallocatechin O-glucuronidehumanileal fluid, plasma, urineC21H22O13482.3982119 Publications
(-)-Epigallocatechin (Epi)gallocatechin O-sulfatehumanileal fluid, urineC15H14O10S386.3346571 Publications
(-)-Epigallocatechin 4'-O-methyl(epi)gallocatechin O-glucuronidehumanileal fluid, plasma, urineC22H24O13496.4252007 Publications
(-)-Epigallocatechin 4'-O-Methyl(epi)gallocatechin O-sulfatehumanileal fluid, plasma, urineC16H16O10S400.3616459 Publications
(-)-Epigallocatechin 5-(3’,4’,5’-trihydroxyphenyl)-gamma-valerolactonehumanNot AvailableC11H12O5224.068473494 Publications
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