Structure Database (LMSD)

Common Name
Catechin 7-O-gallate
Systematic Name
Synonyms
LM ID
LMPK12020096
Formula
C22H18O10
Exact Mass
Calculate m/z
442.09
Status
Active
Show lipids differing only in stereochemistry/bond geometry

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/

String Representations

InChiKey (Click to copy)
WKIHBIBUCQPPBY-GHTZIAJQSA-N
InChi (Click to copy)
InChI=1S/C22H18O10/c23-13-2-1-9(3-15(13)25)21-18(28)8-12-14(24)6-11(7-19(12)32-21)31-22(30)10-4-16(26)20(29)17(27)5-10/h1-7,18,21,23-29H,8H2/t18-,21+/m0/s1
SMILES (Click to copy)
C1(OC(C2C=C(O)C(O)=C(O)C=2)=O)C=C2O[C@H](C3C=C(O)C(O)=CC=3)[C@@H](O)CC2=C(O)C=1

Other Databases

METABOLOMICS ID
FL63ACNS0012
PubChem CID
471393

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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