Structure Database (LMSD)

O OH HO HO OH O O
Systematic Name
5,6,7,4'-Tetrahydroxy-8-methoxyisoflavone
Synonyms
LM ID
LMPK12050443
Formula
C16H12O7
Exact Mass
Calculate m/z
316.058305
Status
Active
Show lipids differing only in stereochemistry/bond geometry

Main

Classification

Category
Main Class
Sub Class
Polyketides [PK]
Flavonoids [PK12]
Isoflavonoids [PK1205]

String Representations

InChiKey (Click to copy)
NHKRWDZHHWTCAH-UHFFFAOYSA-N
InChi (Click to copy)
InChI=1S/C16H12O7/c1-22-16-14(21)13(20)12(19)10-11(18)9(6-23-15(10)16)7-2-4-8(17)5-3-7/h2-6,17,19-21H,1H3
SMILES (Click to copy)
C1(O)C(O)=C(O)C2C(=O)C(C3=CC=C(O)C=C3)=COC=2C=1OC

References

Taxonomy Information

Curated from
NCBI taxonomy class
Reference
Viridiplantae (#33090)
Flavonoid imported from http://metabolomics.jp/

Other Databases

METABOLOMICS ID
FLIAGANS0001
PubChem CID
44257374

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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