Structure Database (LMSD)

Systematic Name
5,3'-Dihydroxy-4',5'-dimethoxy-6,7-methylenedioxyisoflavone
Synonyms
LM ID
LMPK12050420
Formula
C18H14O8
Exact Mass
Calculate m/z
358.06887
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)
PFFOGGCBLWTCPM-UHFFFAOYSA-N
InChi (Click to copy)
InChI=1S/C18H14O8/c1-22-12-4-8(3-10(19)17(12)23-2)9-6-24-11-5-13-18(26-7-25-13)16(21)14(11)15(9)20/h3-6,19,21H,7H2,1-2H3
SMILES (Click to copy)
C12OCOC1=C(O)C1C(=O)C(C3=CC(O)=C(OC)C(OC)=C3)=COC=1C=2

Other Databases

CHEBI ID
188245
METABOLOMICS ID
FLIAEGNS0004
PubChem CID
5316653

Calculated Physicochemical Properties

Heavy Atoms 26
Rings 4
Aromatic Rings 3
Rotatable Bonds 3
Van der Waals Molecular Volume 287.02
Topological Polar Surface Area 111.73
Hydrogen Bond Donors 2
Hydrogen Bond Acceptors 8
logP 3.52
Molar Refractivity 90.58

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Updated at
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