Structure Database (LMSD)

Common Name
Betavulgarin
Systematic Name
2'-Hydroxy-5-methoxy-6,7-methylenedioxyisoflavone
Synonyms
LM ID
LMPK12050361
Status
Active
Exact Mass
Calculate m/z
312.06339
Formula


Download as...
MDLMOL SDF CSV TSV
MDLMOL files can be opened in various drawing programs. In ChemDraw, open as filetype "MDL Molfile".

Main

Classification

String Representations

InChiKey (Click to copy)
NDVRQFZUJRMKKP-UHFFFAOYSA-N
InChi (Click to copy)
InChI=1S/C17H12O6/c1-20-17-14-12(6-13-16(17)23-8-22-13)21-7-10(15(14)19)9-4-2-3-5-11(9)18/h2-7,18H,8H2,1H3
SMILES (Click to copy)
C12OCOC=1C(OC)=C1C(=O)C(C3C=CC=CC=3O)=COC1=C2

References

Taxonomy Information

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

Other Databases

KEGG ID
CHEBI ID
METABOLOMICS ID
PubChem CID

Calculated Physicochemical Properties

Heavy Atoms 23
Rings 4
Aromatic Rings 2
Rotatable Bonds 2
Van der Waals Molecular Volume 263.04
Topological Polar Surface Area 80.43
Hydrogen Bond Donors 1
Hydrogen Bond Acceptors 6
logP 2.75
Molar Refractivity 80.16

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Updated at
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