Structure Database (LMSD)

Common Name
Lespedeol C
Systematic Name
7,4'-Dihydroxy-2',3'-dimethoxyisoflavanone
Synonyms
LM ID
LMPK12050468
Formula
C17H16O6
Exact Mass
Calculate m/z
316.09469
Status
Curated
Show lipids differing only in stereochemistry/bond geometry

Classification

Category
Main Class
Sub Class
Polyketides [PK]
Flavonoids [PK12]
Isoflavonoids [PK1205]

References

Taxonomy Information

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

String Representations

InChiKey (Click to copy)
ZDQFBBITMZMGIV-UHFFFAOYSA-N
InChi (Click to copy)
InChI=1S/C17H16O6/c1-21-16-10(5-6-13(19)17(16)22-2)12-8-23-14-7-9(18)3-4-11(14)15(12)20/h3-7,12,18-19H,8H2,1-2H3
SMILES (Click to copy)
C1(O)=CC2OCC(C3=CC=C(O)C(OC)=C3OC)C(=O)C=2C=C1

Other Databases

CHEBI ID
187188
METABOLOMICS ID
FLIB1LNS0009
PubChem CID
14077832

Calculated Physicochemical Properties

Heavy Atoms 23
Rings 3
Aromatic Rings 2
Rotatable Bonds 3
Van der Waals Molecular Volume 278.04
Topological Polar Surface Area 87.29
Hydrogen Bond Donors 2
Hydrogen Bond Acceptors 6
logP 2.76
Molar Refractivity 82.37

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Updated at
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