Structure Database (LMSD)

Systematic Name
5,6,7,4'-Tetrahydroxy-3'-methoxyisoflavone
Synonyms
LM ID
LMPK12050409
Formula
C16H12O7
Exact Mass
Calculate m/z
316.058305
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)
FOYZEKURDCJBSQ-UHFFFAOYSA-N
InChi (Click to copy)
InChI=1S/C16H12O7/c1-22-11-4-7(2-3-9(11)17)8-6-23-12-5-10(18)15(20)16(21)13(12)14(8)19/h2-6,17-18,20-21H,1H3
SMILES (Click to copy)
C1(O)C(O)=C(O)C2C(=O)C(C3=CC(OC)=C(O)C=C3)=COC=2C=1

Other Databases

METABOLOMICS ID
FLIAECNS0008
PubChem CID
15291050

Calculated Physicochemical Properties

Heavy Atoms 23
Rings 3
Aromatic Rings 3
Rotatable Bonds 2
Van der Waals Molecular Volume 255.99
Topological Polar Surface Area 120.36
Hydrogen Bond Donors 4
Hydrogen Bond Acceptors 7
logP 3.19
Molar Refractivity 81.24

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Updated at
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