Structure Database (LMSD)

Systematic Name
5,3'-Dihydroxy-7,8,2'-trimethoxyisoflavone
Synonyms
LM ID
LMPK12050426
Formula
C18H16O7
Exact Mass
Calculate m/z
344.089605
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)
HTEIWRHFLLWBPH-UHFFFAOYSA-N
InChi (Click to copy)
InChI=1S/C18H16O7/c1-22-13-7-12(20)14-15(21)10(8-25-18(14)17(13)24-3)9-5-4-6-11(19)16(9)23-2/h4-8,19-20H,1-3H3
SMILES (Click to copy)
C1(OC)C=C(O)C2C(=O)C(C3=C(OC)C(O)=CC=C3)=COC=2C=1OC

Other Databases

METABOLOMICS ID
FLIAF8NS0002
PubChem CID
14630599

Calculated Physicochemical Properties

Heavy Atoms 25
Rings 3
Aromatic Rings 3
Rotatable Bonds 4
Van der Waals Molecular Volume 290.59
Topological Polar Surface Area 98.36
Hydrogen Bond Donors 2
Hydrogen Bond Acceptors 7
logP 3.80
Molar Refractivity 91.01

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Updated at
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