Structure Database (LMSD)

Systematic Name
7,8,4'-Trihydroxy-6-methoxyisoflavone
Synonyms
LM ID
LMPK12050151
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)
PONYLIYJEDIVMA-UHFFFAOYSA-N
InChi (Click to copy)
InChI=1S/C16H12O6/c1-21-12-6-10-13(18)11(8-2-4-9(17)5-3-8)7-22-16(10)15(20)14(12)19/h2-7,17,19-20H,1H3
SMILES (Click to copy)
C1(O)C(OC)=CC2C(=O)C(C3=CC=C(O)C=C3)=COC=2C=1O

Other Databases

HMDB ID
HMDB0132867
METABOLOMICS ID
FLIA4ANS0002
PubChem CID
10870296

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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