Structure Database (LMSD)

Common Name
Dalspinin
Systematic Name
5,7-Dihydroxy-6-methoxy-3',4'-methylenedioxyisoflavone
Synonyms
LM ID
LMPK12050410
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)
JPTHUHXDIAJESU-UHFFFAOYSA-N
InChi (Click to copy)
InChI=1S/C17H12O7/c1-21-17-10(18)5-13-14(16(17)20)15(19)9(6-22-13)8-2-3-11-12(4-8)24-7-23-11/h2-6,18,20H,7H2,1H3
SMILES (Click to copy)
C1(O)C(OC)=C(O)C2C(=O)C(C3=CC4OCOC=4C=C3)=COC=2C=1

Other Databases

METABOLOMICS ID
FLIAECNS0009
PubChem CID
5323563

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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