Structure Database (LMSD)

Systematic Name
5,3'-Dihydroxy-2'-methoxy-6,7-methylenedioxyisoflavone
Synonyms
LM ID
LMPK12050368
Formula
C17H12O7
Exact Mass
Calculate m/z
328.058305
Status
Active
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)
OAYKQFMUHNRKTM-UHFFFAOYSA-N
InChi (Click to copy)
InChI=1S/C17H12O7/c1-21-16-8(3-2-4-10(16)18)9-6-22-11-5-12-17(24-7-23-12)15(20)13(11)14(9)19/h2-6,18,20H,7H2,1H3
SMILES (Click to copy)
C12OCOC1=C(O)C1C(=O)C(C3=C(OC)C(O)=CC=C3)=COC=1C=2

Other Databases

METABOLOMICS ID
FLIAE8NS0008
PubChem CID
14630600

Calculated Physicochemical Properties

Heavy Atoms 24
Rings 4
Aromatic Rings 3
Rotatable Bonds 2
Van der Waals Molecular Volume 260.93
Topological Polar Surface Area 102.50
Hydrogen Bond Donors 2
Hydrogen Bond Acceptors 7
logP 3.51
Molar Refractivity 84.03

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Updated at
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