Structure Database (LMSD)

HO OH OH OH HO HO O OH HO OH O
Common Name
6-C-Glucopyranosylcatechin
Systematic Name
Synonyms
LM ID
LMPK12020041
Formula
C21H24O11
Exact Mass
Calculate m/z
452.131865
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)
PWMSPKVTJLJDDS-CPKJHJHWSA-N
InChi (Click to copy)
InChI=1S/C21H24O11/c22-6-14-17(28)18(29)19(30)21(32-14)15-11(25)5-13-8(16(15)27)4-12(26)20(31-13)7-1-2-9(23)10(24)3-7/h1-3,5,12,14,17-30H,4,6H2/t12-,14+,17+,18-,19+,20+,21-/m0/s1
SMILES (Click to copy)
C1(O)=CC2O[C@H](C3C=C(O)C(O)=CC=3)[C@@H](O)CC=2C(O)=C1[C@H]1[C@H](O)[C@@H](O)[C@H](O)[C@@H](CO)O1

References

Taxonomy Information

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

Other Databases

METABOLOMICS ID
FL63ACCS0003
PubChem CID
21626712

Calculated Physicochemical Properties

Heavy Atoms 32
Rings 4
Aromatic Rings 2
Rotatable Bonds 3
Van der Waals Molecular Volume 381.47
Topological Polar Surface Area 204.67
Hydrogen Bond Donors 9
Hydrogen Bond Acceptors 11
logP 0.78
Molar Refractivity 108.39

Admin

Created at
-
Updated at
15th Oct 2021