Structure Database (LMSD)

Common Name
Catechin 7,4'-di-O-gallate
Systematic Name
Synonyms
LM ID
LMPK12020105
Formula
C29H22O14
Exact Mass
Calculate m/z
594.10096
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)
DOWFCZXMYLDLMD-WXVAWEFUSA-N
InChi (Click to copy)
InChI=1S/C29H22O14/c30-16-8-14(41-28(39)12-4-18(32)25(37)19(33)5-12)9-24-15(16)10-22(36)27(42-24)11-1-2-23(17(31)3-11)43-29(40)13-6-20(34)26(38)21(35)7-13/h1-9,22,27,30-38H,10H2/t22-,27+/m0/s1
SMILES (Click to copy)
C1(OC(=O)C2C=C(O)C(O)=C(O)C=2)C=C2O[C@H](C3C=C(O)C(OC(C4C=C(O)C(O)=C(O)C=4)=O)=CC=3)[C@@H](O)CC2=C(O)C=1

Other Databases

METABOLOMICS ID
FL63ACNS0021
PubChem CID
44257108

Calculated Physicochemical Properties

Heavy Atoms 43
Rings 5
Aromatic Rings 4
Rotatable Bonds 7
Van der Waals Molecular Volume 490.96
Topological Polar Surface Area 245.97
Hydrogen Bond Donors 9
Hydrogen Bond Acceptors 14
logP 3.09
Molar Refractivity 142.60

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Updated at
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