Structure Database (LMSD)

O O HO O
Common Name
Isosativan
Systematic Name
2'-Hydroxy-7,4'-dimethoxyisoflavan
Synonyms
LM ID
LMPK12080030
Formula
C17H18O4
Exact Mass
Calculate m/z
286.12051
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)
FWAWTPASGRNXTO-UHFFFAOYSA-N
InChi (Click to copy)
InChI=1S/C17H18O4/c1-19-13-5-6-15(16(18)8-13)12-7-11-3-4-14(20-2)9-17(11)21-10-12/h3-6,8-9,12,18H,7,10H2,1-2H3
SMILES (Click to copy)
C1(OC)C=CC2CC(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

HMDB ID
HMDB0034024
CHEBI ID
174740
METABOLOMICS ID
FLIC1LNS0007
PubChem CID
591624

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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