Structure Database (LMSD)

Common Name
Epicatechin 5,3'-dimethyl ether
Systematic Name
(2R,3R)-3,7,4'-Trihydroxy-5,3'-dimethoxyflavan
Synonyms
LM ID
LMPK12020139
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/
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, 1985

String Representations

InChiKey (Click to copy)
BVMRDMUAFYCABS-CXAGYDPISA-N
InChi (Click to copy)
InChI=1S/C17H18O6/c1-21-14-6-10(18)7-15-11(14)8-13(20)17(23-15)9-3-4-12(19)16(5-9)22-2/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(O)=CC=3)[C@H](O)CC2=C(OC)C=1

Other Databases

METABOLOMICS ID
FL63BDNS0001
PubChem CID
21626709

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
8th Apr 2025