Structure Database (LMSD)

Common Name
Afzelechin 5,4'-dimethyl ether
Systematic Name
Synonyms
LM ID
LMPK12020138
Formula
Exact Mass
Calculate m/z
302.115425
Status
Curated

Classification

References

Taxonomy Information

Curated from
NCBI taxonomy class
Reference
Viridiplantae (#33090)
Flavonoid imported from http://metabolomics.jp/

String Representations

InChiKey (Click to copy)
WKYDSIJBQQASGS-WMLDXEAASA-N
InChi (Click to copy)
InChI=1S/C17H18O5/c1-20-12-5-3-10(4-6-12)17-14(19)9-13-15(21-2)7-11(18)8-16(13)22-17/h3-8,14,17-19H,9H2,1-2H3/t14-,17+/m0/s1
SMILES (Click to copy)
C1(O)C=C2O[C@H](C3C=CC(OC)=CC=3)[C@@H](O)CC2=C(OC)C=1

Other Databases

CHEBI ID
METABOLOMICS ID
PubChem CID

Calculated Physicochemical Properties

Heavy Atoms 22
Rings 3
Aromatic Rings 2
Rotatable Bonds 3
Van der Waals Molecular Volume 271.89
Topological Polar Surface Area 70.22
Hydrogen Bond Donors 2
Hydrogen Bond Acceptors 5
logP 2.73
Molar Refractivity 81.24

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Updated at
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