Structure Database (LMSD)

Systematic Name
7-Hydroxy-2-methylisoflavone
Synonyms
LM ID
LMPK12050001
Formula
C16H12O3
Exact Mass
Calculate m/z
252.078645
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)
BBCDTCKKROIGAB-UHFFFAOYSA-N
InChi (Click to copy)
InChI=1S/C16H12O3/c1-10-15(11-5-3-2-4-6-11)16(18)13-8-7-12(17)9-14(13)19-10/h2-9,17H,1H3
SMILES (Click to copy)
C1(O)=CC2OC(C)=C(C3C=CC=CC=3)C(=O)C=2C=C1

Other Databases

HMDB ID
HMDB0033979
CHEBI ID
174321
METABOLOMICS ID
FLIA19NM0001
PubChem CID
5380976

Calculated Physicochemical Properties

Heavy Atoms 19
Rings 3
Aromatic Rings 3
Rotatable Bonds 1
Van der Waals Molecular Volume 220.83
Topological Polar Surface Area 50.44
Hydrogen Bond Donors 1
Hydrogen Bond Acceptors 3
logP 4.37
Molar Refractivity 74.43

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Updated at
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