Structure Database (LMSD)

Common Name
Catechin 4'-methyl ether
Systematic Name
(2R)-2α-(3-Hydroxy-4-methoxyphenyl)-3,4-dihydro-2H-1-benzopyran-3β,5,7-triol
Synonyms
LM ID
LMPK12020113
Formula
C16H16O6
Exact Mass
Calculate m/z
304.09469
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)
ZHDMPVIDHWJGTN-XJKSGUPXSA-N
InChi (Click to copy)
InChI=1S/C16H16O6/c1-21-14-3-2-8(4-12(14)19)16-13(20)7-10-11(18)5-9(17)6-15(10)22-16/h2-6,13,16-20H,7H2,1H3/t13-,16+/m0/s1
SMILES (Click to copy)
C1(O)C=C2O[C@H](C3C=C(O)C(OC)=CC=3)[C@@H](O)CC2=C(O)C=1

Other Databases

CHEBI ID
174914
METABOLOMICS ID
FL63AENS0001
PubChem CID
9995184

Calculated Physicochemical Properties

Heavy Atoms 22
Rings 3
Aromatic Rings 2
Rotatable Bonds 2
Van der Waals Molecular Volume 263.38
Topological Polar Surface Area 101.45
Hydrogen Bond Donors 4
Hydrogen Bond Acceptors 6
logP 2.14
Molar Refractivity 78.02

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Created at
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Updated at
7th May 2025