Structure Database (LMSD)

Common Name
3',4'-Methylenedioxy epicatechin 5,7-dimethyl ether
Systematic Name
Synonyms
LM ID
LMPK12020145
Formula
C18H18O6
Exact Mass
Calculate m/z
330.11034
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)
MMKQEVQTCAAXTI-FZKQIMNGSA-N
InChi (Click to copy)
InChI=1S/C18H18O6/c1-20-11-6-15(21-2)12-8-13(19)18(24-16(12)7-11)10-3-4-14-17(5-10)23-9-22-14/h3-7,13,18-19H,8-9H2,1-2H3/t13-,18-/m1/s1
SMILES (Click to copy)
C1(OC)C=C2O[C@H](C3C=CC4OCOC=4C=3)[C@H](O)CC2=C(OC)C=1

Other Databases

CHEBI ID
190115
METABOLOMICS ID
FL63DCNS0001
PubChem CID
10336729

Calculated Physicochemical Properties

Heavy Atoms 24
Rings 4
Aromatic Rings 2
Rotatable Bonds 3
Van der Waals Molecular Volume 285.62
Topological Polar Surface Area 72.59
Hydrogen Bond Donors 1
Hydrogen Bond Acceptors 6
logP 2.76
Molar Refractivity 85.70

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Updated at
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