Structure Database (LMSD)

Systematic Name
5-Hydroxy-7-methoxyisoflavone
Synonyms
LM ID
LMPK12050158
Formula
C16H12O4
Exact Mass
Calculate m/z
268.07356
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)
OENYLOITAIRUMV-UHFFFAOYSA-N
InChi (Click to copy)
InChI=1S/C16H12O4/c1-19-11-7-13(17)15-14(8-11)20-9-12(16(15)18)10-5-3-2-4-6-10/h2-9,17H,1H3
SMILES (Click to copy)
C1(OC)=CC2OC=C(C3C=CC=CC=3)C(=O)C=2C(O)=C1

Other Databases

HMDB ID
HMDB0130764
METABOLOMICS ID
FLIAA9NS0001
PubChem CID
16725071

Calculated Physicochemical Properties

Heavy Atoms 20
Rings 3
Aromatic Rings 3
Rotatable Bonds 2
Van der Waals Molecular Volume 229.62
Topological Polar Surface Area 59.67
Hydrogen Bond Donors 1
Hydrogen Bond Acceptors 4
logP 4.07
Molar Refractivity 76.24

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Updated at
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