Structure Database (LMSD)

Common Name
Arvensan
Systematic Name
4'-Hydroxy-7,2'-dimethoxyisoflavan
Synonyms
LM ID
LMPK12080031
Formula
C17H18O4
Exact Mass
Calculate m/z
286.12051
Status
Curated
Show lipids differing only in stereochemistry/bond geometry

Classification

Category
Main Class
Sub Class
Polyketides [PK]
Flavonoids [PK12]
Isoflavans [PK1208]

Biological Context

References

Taxonomy Information

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

String Representations

InChiKey (Click to copy)
RQPCHUUIUGRXGY-UHFFFAOYSA-N
InChi (Click to copy)
InChI=1S/C17H18O4/c1-19-14-5-3-11-7-12(10-21-16(11)9-14)15-6-4-13(18)8-17(15)20-2/h3-6,8-9,12,18H,7,10H2,1-2H3
SMILES (Click to copy)
C1(OC)C=CC2CC(C3C=CC(O)=CC=3OC)COC=2C=1

Other Databases

METABOLOMICS ID
FLIC1LNS0008
PubChem CID
44257511

Calculated Physicochemical Properties

Heavy Atoms 21
Rings 3
Aromatic Rings 2
Rotatable Bonds 3
Van der Waals Molecular Volume 263.10
Topological Polar Surface Area 49.99
Hydrogen Bond Donors 1
Hydrogen Bond Acceptors 4
logP 3.41
Molar Refractivity 80.08

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Updated at
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