Structure Database (LMSD)

O O HO HO O
Common Name
5-Methoxyvestitol
Systematic Name
7,2'-Dihydroxy-5,4'-dimethoxyisoflavan
Synonyms
LM ID
LMPK12080049
Formula
C17H18O5
Exact Mass
Calculate m/z
302.115425
Status
Active
Show lipids differing only in stereochemistry/bond geometry

Main

Classification

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

String Representations

InChiKey (Click to copy)
IIGJRKXUKWYUHK-UHFFFAOYSA-N
InChi (Click to copy)
InChI=1S/C17H18O5/c1-20-12-3-4-13(15(19)8-12)10-5-14-16(21-2)6-11(18)7-17(14)22-9-10/h3-4,6-8,10,18-19H,5,9H2,1-2H3
SMILES (Click to copy)
C1(O)C=C(OC)C2CC(C3C=CC(OC)=CC=3O)COC=2C=1

References

Taxonomy Information

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

Other Databases

METABOLOMICS ID
FLICALNS0002
PubChem CID
44257518

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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