Structure Database (LMSD)

Common Name
Catechin-7-methyl ether
Systematic Name
Synonyms
LM ID
LMPK12020141
Formula
C16H16O6
Exact Mass
Calculate m/z
304.09469
Status
Curated
Show lipids differing only in stereochemistry/bond geometry

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/

String Representations

InChiKey (Click to copy)
WMPOOTQFJUXIMO-GOEBONIOSA-N
InChi (Click to copy)
InChI=1S/C16H16O6/c1-21-9-5-12(18)10-7-14(20)16(22-15(10)6-9)8-2-3-11(17)13(19)4-8/h2-6,14,16-20H,7H2,1H3/t14-,16+/m0/s1
SMILES (Click to copy)
C1(C=CC(O)=C(O)C=1)[C@@H]1[C@@H](O)CC2C(O)=CC(OC)=CC=2O1

Other Databases

METABOLOMICS ID
FL63CCNS0001
PubChem CID
44257125

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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Updated at
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