Structure Database (LMSD)

Systematic Name
7,8,3'-Trihydroxy-4'-methoxyisoflavone
Synonyms
LM ID
LMPK12050145
Formula
C16H12O6
Exact Mass
Calculate m/z
300.06339
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)
YANXJXVKFOHHOB-UHFFFAOYSA-N
InChi (Click to copy)
InChI=1S/C16H12O6/c1-21-13-5-2-8(6-12(13)18)10-7-22-16-9(14(10)19)3-4-11(17)15(16)20/h2-7,17-18,20H,1H3
SMILES (Click to copy)
C1(O)C=CC2C(=O)C(C3=CC(O)=C(OC)C=C3)=COC=2C=1O

Other Databases

METABOLOMICS ID
FLIA3CNS0006
PubChem CID
44257264

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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