Structure Database (LMSD)

Common Name
Catechin 5,7,4'-trimethyl ether
Systematic Name
(2R,3S) -3,3'-Dihydroxy-5,7,4'-trimethoxyflavan
Synonyms
LM ID
LMPK12020148
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/
Cinnamomum aromaticum (#119260)
Magnoliopsida (#3398)
Tannins and Related Compounds. XXIX. Seven New Methyl Derivatives of Flavan-3-ols and a 1, 3-Diarylpropan-2-ol from Cinnamomum cassia, C. obtusifolium and Lindera umbellata var. membranacea,
Chem Pharm Bull (Tokyo), 1985

String Representations

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

Other Databases

CHEBI ID
193310
METABOLOMICS ID
FL63DENS0001
PubChem CID
21633048

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

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Created at
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Updated at
7th May 2025