Structure Database (LMSD)

Common Name
Betavulgarin
Systematic Name
2'-Hydroxy-5-methoxy-6,7-methylenedioxyisoflavone
Synonyms
LM ID
LMPK12050361
Formula
C17H12O6
Exact Mass
Calculate m/z
312.06339
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)
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

Other Databases

KEGG ID
C10201
CHEBI ID
3081
METABOLOMICS ID
FLIAE8NS0001
PubChem CID
442668

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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