Structure Database (LMSD)

Common Name
Catechin 4'-O-gallate
Systematic Name
Synonyms
LM ID
LMPK12020098
Formula
C22H18O10
Exact Mass
Calculate m/z
442.09
Status
Active
Show lipids differing only in stereochemistry/bond geometry

Main

Classification

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

String Representations

InChiKey (Click to copy)
BGMKUBZMMGXFAE-LAUBAEHRSA-N
InChi (Click to copy)
InChI=1S/C22H18O10/c23-11-6-13(24)12-8-17(28)21(31-19(12)7-11)9-1-2-18(14(25)3-9)32-22(30)10-4-15(26)20(29)16(27)5-10/h1-7,17,21,23-29H,8H2/t17-,21+/m0/s1
SMILES (Click to copy)
C1(O)C=C2O[C@H](C3C=C(O)C(OC(=O)C4C=C(O)C(O)=C(O)C=4)=CC=3)[C@@H](O)CC2=C(O)C=1

References

Taxonomy Information

Curated from
NCBI taxonomy class
Reference
Viridiplantae (#33090)
Flavonoid imported from http://metabolomics.jp/

Other Databases

METABOLOMICS ID
FL63ACNS0014
PubChem CID
44257106

Calculated Physicochemical Properties

Heavy Atoms 32
Rings 4
Aromatic Rings 3
Rotatable Bonds 4
Van der Waals Molecular Volume 368.52
Topological Polar Surface Area 179.21
Hydrogen Bond Donors 7
Hydrogen Bond Acceptors 10
logP 2.46
Molar Refractivity 107.87

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Updated at
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