Structure Database (LMSD)

Common Name
Catechin 5,7,3'-trimethyl ether
Systematic Name
(2R,3S)-3,4'-Dihydroxy-5,7,3'-trimethoxyflavan
Synonyms
LM ID
LMPK12020146
Formula
C18H20O6
Exact Mass
Calculate m/z
332.12599
Status
Curated
Show lipids differing only in stereochemistry/bond geometry
View NP-MRD ID(NMR) spectrum

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/
Dendroviguiera quinqueradiata (#1048883)
Magnoliopsida (#3398)
Terpenoids and a flavan-3-ol from viguiera quinqueradiata,
Phytochemistry, 1984

String Representations

InChiKey (Click to copy)
IJCWCJRLHJAVFD-KBXCAEBGSA-N
InChi (Click to copy)
InChI=1S/C18H20O6/c1-21-11-7-15(22-2)12-9-14(20)18(24-16(12)8-11)10-4-5-13(19)17(6-10)23-3/h4-8,14,18-20H,9H2,1-3H3/t14-,18+/m0/s1
SMILES (Click to copy)
C1(OC)C=C2O[C@H](C3C=C(OC)C(O)=CC=3)[C@@H](O)CC2=C(OC)C=1

Other Databases

CHEBI ID
193389
METABOLOMICS ID
FL63DDNS0001
PubChem CID
11067541

Calculated Physicochemical Properties

Heavy Atoms 24
Rings 3
Aromatic Rings 2
Rotatable Bonds 4
Van der Waals Molecular Volume 297.98
Topological Polar Surface Area 79.45
Hydrogen Bond Donors 2
Hydrogen Bond Acceptors 6
logP 2.74
Molar Refractivity 87.80

Admin

Created at
-
Updated at
21st Aug 2025