Structure Database (LMSD)

Common Name
Catechin-3'-methyl ether
Systematic Name
(2R)-3,4-Dihydro-2-(4-hydroxy-3-methoxyphenyl)-2H-1-benzopyran-3β,5,7-triol
Synonyms
LM ID
LMPK12020142
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/
Pinus sylvestris (#3349)
Pinopsida (#58019)
Phenolics from inner bark of Pinus sylvestris,
Phytochemistry, 1996

String Representations

InChiKey (Click to copy)
NJHJXXLBWQXMRO-XJKSGUPXSA-N
InChi (Click to copy)
InChI=1S/C16H16O6/c1-21-15-4-8(2-3-11(15)18)16-13(20)7-10-12(19)5-9(17)6-14(10)22-16/h2-6,13,16-20H,7H2,1H3/t13-,16+/m0/s1
SMILES (Click to copy)
C1(C=CC(O)=C(OC)C=1)[C@@H]1[C@@H](O)CC2C(O)=CC(O)=CC=2O1

Other Databases

HMDB ID
HMDB0041507
CHEBI ID
149610
METABOLOMICS ID
FL63CDNS0001
PubChem CID
14332899

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
16th May 2025