Structure Database (LMSD)

Systematic Name
7,2',4'-Trihydroxy-3'-methoxyisoflavone
Synonyms
LM ID
LMPK12050092
Formula
C16H12O6
Exact Mass
Calculate m/z
300.06339
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)
IELIPFOSZBGSTN-UHFFFAOYSA-N
InChi (Click to copy)
InChI=1S/C16H12O6/c1-21-16-12(18)5-4-9(15(16)20)11-7-22-13-6-8(17)2-3-10(13)14(11)19/h2-7,17-18,20H,1H3
SMILES (Click to copy)
C1(O)C=CC2C(=O)C(C3=C(O)C(OC)=C(O)C=C3)=COC=2C=1

Other Databases

METABOLOMICS ID
FLIA1LNS0012
PubChem CID
14077823

Calculated Physicochemical Properties

Heavy Atoms 22
Rings 3
Aromatic Rings 3
Rotatable Bonds 2
Van der Waals Molecular Volume 247.20
Topological Polar Surface Area 100.13
Hydrogen Bond Donors 3
Hydrogen Bond Acceptors 6
logP 3.49
Molar Refractivity 79.57

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Updated at
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