Structure Database (LMSD)

Common Name
Methoxyvestitol
Systematic Name
(3R)-7,2'-Dihydroxy-4',5'-dimethoxyisoflavan
Synonyms
LM ID
LMPK12080036
Formula
C17H18O5
Exact Mass
Calculate m/z
302.115425
Status
Active
Show lipids differing only in stereochemistry/bond geometry

Classification

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

References

Taxonomy Information

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

String Representations

InChiKey (Click to copy)
URROMFHEVDBJIW-UHFFFAOYSA-N
InChi (Click to copy)
InChI=1S/C17H18O5/c1-20-16-7-13(14(19)8-17(16)21-2)11-5-10-3-4-12(18)6-15(10)22-9-11/h3-4,6-8,11,18-19H,5,9H2,1-2H3
SMILES (Click to copy)
C1(O)=CC2OCC(C3C(O)=CC(OC)=C(OC)C=3)CC=2C=C1

Other Databases

METABOLOMICS ID
FLIC1LNS0015
PubChem CID
14353658

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 3.12
Molar Refractivity 81.75

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Updated at
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