Identification

PhytoHub ID
PHUB000314
Name
Theogallin
Synonyms
  • 3-Galloylquinic acid
  • 5-O-Galloylquinic acid
CAS Number
Not Available
Average Mass
344.272
Monoisotopic Mass
344.074346715
Chemical Formula
C14H16O10
IUPAC Name
theogallin
InChI Key
LDPLFHGGZNSKDS-FTBFGRRBSA-N
InChI Identifier
InChI=1S/C14H16O10/c15-6-1-5(2-7(16)10(6)18)12(20)24-9-4-14(23,13(21)22)3-8(17)11(9)19/h1-2,8-9,11,15-19,23H,3-4H2,(H,21,22)/t8-,9-,11-,14+/m1/s1
SMILES
O[C@@H]1C[C@](O)(C[C@@H](OC(=O)C2=CC(O)=C(O)C(O)=C2)[C@@H]1O)C(O)=O
Structure

Calculated Properties

Solubility (ALOGPS)
1.28e+01 g/l
LogS (ALOGPS)
-1.43
LogP (ALOGPS)
-0.40
Hydrogen Acceptors
9
Hydrogen Donors
7
Rotatable Bond Count
4
Polar Surface Area
184.98
Refractivity
75.4699
Polarizability
30.801878736346907
Formal Charge
0
Physiological Charge
-1
pKa (strongest basic)
-3.2318241737836315
pKa (strongest acidic)
2.7240170878840297
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Taxonomy

Family
Polyphenols
Class
Phenolic acids
Sub-class
Hydroxybenzoic acids

Spectra

No spectra information available

Food Sources

NameGroup
Black teaTeas and herbal teas PublicationsShow
Green teaTeas and herbal teas PublicationsShow

Metabolism

No metabolism information available

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