Structure Database (LMSD)

Systematic Name
5,7,4'-Trimethoxyflavan
Synonyms
LM ID
LMPK12020277
Formula
Exact Mass
Calculate m/z
300.13616
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)
NODOVAFZWHOGIU-UHFFFAOYSA-N
InChi (Click to copy)
InChI=1S/C18H20O4/c1-19-13-6-4-12(5-7-13)16-9-8-15-17(21-3)10-14(20-2)11-18(15)22-16/h4-7,10-11,16H,8-9H2,1-3H3
SMILES (Click to copy)
C1(OC)=CC2OC(C3C=CC(OC)=CC=3)CCC=2C(OC)=C1

Other Databases

CHEBI ID
METABOLOMICS ID
PubChem CID

Calculated Physicochemical Properties

Heavy Atoms 22
Rings 3
Aromatic Rings 2
Rotatable Bonds 4
Van der Waals Molecular Volume 280.40
Topological Polar Surface Area 38.99
Hydrogen Bond Donors 0
Hydrogen Bond Acceptors 4
logP 3.78
Molar Refractivity 84.23

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Updated at
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