Structure Database (LMSD)

HO OH OH O OH HO OH OH O OH OH O
Systematic Name
Catechin-4-ol 3-O-β-D-galactopyranoside
Synonyms
LM ID
LMPK12020199
Formula
C21H24O12
Exact Mass
Calculate m/z
468.12678
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)
XVCDTACMJMYHGB-TWQXNTKDSA-N
InChi (Click to copy)
InChI=1S/C21H24O12/c22-6-13-15(27)17(29)18(30)21(32-13)33-20-16(28)14-11(26)4-8(23)5-12(14)31-19(20)7-1-2-9(24)10(25)3-7/h1-5,13,15-30H,6H2/t13-,15+,16?,17+,18-,19-,20+,21+/m1/s1
SMILES (Click to copy)
C1(O)=CC2O[C@H](C3C=C(O)C(O)=CC=3)[C@@H](O[C@H]3[C@H](O)[C@@H](O)[C@@H](O)[C@@H](CO)O3)C(O)C=2C(O)=C1

References

Taxonomy Information

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

Other Databases

METABOLOMICS ID
FL6DACGS0001
PubChem CID
44257153

Calculated Physicochemical Properties

Heavy Atoms 33
Rings 4
Aromatic Rings 2
Rotatable Bonds 4
Van der Waals Molecular Volume 390.26
Topological Polar Surface Area 213.90
Hydrogen Bond Donors 9
Hydrogen Bond Acceptors 12
logP 0.86
Molar Refractivity 110.07

Admin

Created at
-
Updated at
15th Oct 2021