Structure Database (LMSD)

Common Name
Epicatechin 3',4'-dimethyl ether
Systematic Name
(2R,3R)-3,5,7-Trihydroxy-3',4'-dimethoxyflavan
Synonyms
LM ID
LMPK12020114
Formula
C17H18O6
Exact Mass
Calculate m/z
318.11034
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/
Lindera umbellata var. membranacea (#2902703)
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, 1985

String Representations

InChiKey (Click to copy)
INGGXWWOTDZRPX-CXAGYDPISA-N
InChi (Click to copy)
InChI=1S/C17H18O6/c1-21-14-4-3-9(5-16(14)22-2)17-13(20)8-11-12(19)6-10(18)7-15(11)23-17/h3-7,13,17-20H,8H2,1-2H3/t13-,17-/m1/s1
SMILES (Click to copy)
C1(O)C=C2O[C@H](C3C=C(OC)C(OC)=CC=3)[C@H](O)CC2=C(O)C=1

Other Databases

CHEBI ID
197156
METABOLOMICS ID
FL63AFNS0001
PubChem CID
14732293

Calculated Physicochemical Properties

Heavy Atoms 23
Rings 3
Aromatic Rings 2
Rotatable Bonds 3
Van der Waals Molecular Volume 280.68
Topological Polar Surface Area 90.45
Hydrogen Bond Donors 3
Hydrogen Bond Acceptors 6
logP 2.44
Molar Refractivity 82.91

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Created at
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Updated at
18th May 2025