Structure Database (LMSD)

Common Name
Gallocatechin 3'-O-gallate
Systematic Name
(2R,3S)-3,5,7,3',4',5'-Hexahydroxyflavan 3'-O-gallate
Synonyms
LM ID
LMPK12020124
Formula
C22H18O11
Exact Mass
Calculate m/z
458.084915
Status
Curated
Show lipids differing only in stereochemistry/bond geometry
View NP-MRD ID(NMR) spectrum

Classification

Category
Main Class
Sub Class
Polyketides [PK]
Flavonoids [PK12]
Flavans, Flavanols and Leucoanthocyanidins [PK1202]

References

Taxonomy Information

Curated from
NCBI taxonomy class
Reference
Viridiplantae (#33090)
Flavonoid imported from http://metabolomics.jp/
Camellia sinensis (#4442)
Magnoliopsida (#3398)
Tannins and Related Compounds. XV. A New Class of Dimeric Flavan-3-ol Gallates, Theasinensins A and B, and Proanthocyanidin Gallates from Green Tea Leaf.,
Chem Pharm Bull (Tokyo), 1983

String Representations

InChiKey (Click to copy)
CCCILYAHJRZUQN-HRAATJIYSA-N
InChi (Click to copy)
InChI=1S/C22H18O11/c23-10-5-12(24)11-7-16(28)21(32-17(11)6-10)8-1-15(27)20(30)18(4-8)33-22(31)9-2-13(25)19(29)14(26)3-9/h1-6,16,21,23-30H,7H2/t16-,21+/m0/s1
SMILES (Click to copy)
C1(O)C=C2O[C@H](C3C=C(O)C(O)=C(OC(C4C=C(O)C(O)=C(O)C=4)=O)C=3)[C@@H](O)CC2=C(O)C=1

Other Databases

METABOLOMICS ID
FL63AGNS0008
PubChem CID
44257114

Calculated Physicochemical Properties

Heavy Atoms 33
Rings 4
Aromatic Rings 3
Rotatable Bonds 4
Van der Waals Molecular Volume 377.31
Topological Polar Surface Area 199.44
Hydrogen Bond Donors 8
Hydrogen Bond Acceptors 11
logP 2.17
Molar Refractivity 109.53

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Created at
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Updated at
18th May 2025