Structure Database (LMSD)

Common Name
Catechin 5,4'-di-O-gallate
Systematic Name
Synonyms
LM ID
LMPK12020103
Formula
C29H22O14
Exact Mass
Calculate m/z
594.10096
Status
Curated
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)
VBGYQYGQTICWSM-KDYSTLNUSA-N
InChi (Click to copy)
InChI=1S/C29H22O14/c30-14-8-23-15(24(9-14)43-29(40)13-6-19(34)26(38)20(35)7-13)10-21(36)27(41-23)11-1-2-22(16(31)3-11)42-28(39)12-4-17(32)25(37)18(33)5-12/h1-9,21,27,30-38H,10H2/t21-,27+/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(OC(C2C=C(O)C(O)=C(O)C=2)=O)C=1

Other Databases

METABOLOMICS ID
FL63ACNS0019
PubChem CID
15689620

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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