Structure Database (LMSD)

Common Name
Lapathinol
Systematic Name
5-Hydroxy-8-methoxy-6,7-methylenedioxyisoflavan-4-ol
Synonyms
LM ID
LMPK12080059
Formula
C17H16O6
Exact Mass
Calculate m/z
316.09469
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)
ZMBBHXKABSUVRA-UHFFFAOYSA-N
InChi (Click to copy)
InChI=1S/C17H16O6/c1-20-16-14-11(13(19)15-17(16)23-8-22-15)12(18)10(7-21-14)9-5-3-2-4-6-9/h2-6,10,12,18-19H,7-8H2,1H3
SMILES (Click to copy)
C12OCOC1=C(O)C1C(O)C(C3C=CC=CC=3)COC=1C=2OC

Other Databases

METABOLOMICS ID
FLICUNNS0002
PubChem CID
14630594

Calculated Physicochemical Properties

Heavy Atoms 23
Rings 4
Aromatic Rings 2
Rotatable Bonds 2
Van der Waals Molecular Volume 268.32
Topological Polar Surface Area 83.59
Hydrogen Bond Donors 2
Hydrogen Bond Acceptors 6
logP 2.62
Molar Refractivity 80.91

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Updated at
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