Structure Database (LMSD)

Systematic Name
7-Acetyloxy-2-methylisoflavone
Synonyms
LM ID
LMPK12050003
Formula
C18H14O4
Exact Mass
Calculate m/z
294.08921
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)
DPIAJERHFDBLPT-UHFFFAOYSA-N
InChi (Click to copy)
InChI=1S/C18H14O4/c1-11-17(13-6-4-3-5-7-13)18(20)15-9-8-14(22-12(2)19)10-16(15)21-11/h3-10H,1-2H3
SMILES (Click to copy)
C1(OC(=O)C)=CC2OC(C)=C(C3C=CC=CC=3)C(=O)C=2C=C1

Other Databases

HMDB ID
HMDB0029364
CHEBI ID
174783
METABOLOMICS ID
FLIA19NM0003
PubChem CID
268208

Calculated Physicochemical Properties

Heavy Atoms 22
Rings 3
Aromatic Rings 3
Rotatable Bonds 3
Van der Waals Molecular Volume 261.58
Topological Polar Surface Area 56.51
Hydrogen Bond Donors 0
Hydrogen Bond Acceptors 4
logP 4.59
Molar Refractivity 84.07

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Updated at
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