Structure Database (LMSD)

Common Name
Isovestitol
Systematic Name
7,4'-Dihydroxy-2'-methoxyisoflavan
Synonyms
LM ID
LMPK12080028
Formula
C16H16O4
Exact Mass
Calculate m/z
272.10486
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)
FFDNYMAHNWBKCH-UHFFFAOYSA-N
InChi (Click to copy)
InChI=1S/C16H16O4/c1-19-16-8-13(18)4-5-14(16)11-6-10-2-3-12(17)7-15(10)20-9-11/h2-5,7-8,11,17-18H,6,9H2,1H3
SMILES (Click to copy)
C1(O)C=CC2CC(C3C=CC(O)=CC=3OC)COC=2C=1

Other Databases

HMDB ID
HMDB0030526
CHEBI ID
174582
METABOLOMICS ID
FLIC1LNS0005
PubChem CID
591830

Calculated Physicochemical Properties

Heavy Atoms 20
Rings 3
Aromatic Rings 2
Rotatable Bonds 2
Van der Waals Molecular Volume 245.80
Topological Polar Surface Area 60.99
Hydrogen Bond Donors 2
Hydrogen Bond Acceptors 4
logP 3.11
Molar Refractivity 75.20

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Updated at
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