Structure Database (LMSD)

Systematic Name
5,3'-Dihydroxy-6,7,8,2'-tetramethoxyisoflavone
Synonyms
LM ID
LMPK12050442
Formula
C19H18O8
Exact Mass
Calculate m/z
374.10017
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)
VEFTVFGQXJPQTG-UHFFFAOYSA-N
InChi (Click to copy)
InChI=1S/C19H18O8/c1-23-15-9(6-5-7-11(15)20)10-8-27-16-12(13(10)21)14(22)17(24-2)19(26-4)18(16)25-3/h5-8,20,22H,1-4H3
SMILES (Click to copy)
C1(OC)C(OC)=C(O)C2C(=O)C(C3=C(OC)C(O)=CC=C3)=COC=2C=1OC

Other Databases

METABOLOMICS ID
FLIAG8NS0001
PubChem CID
14630601

Calculated Physicochemical Properties

Heavy Atoms 27
Rings 3
Aromatic Rings 3
Rotatable Bonds 5
Van der Waals Molecular Volume 316.68
Topological Polar Surface Area 107.59
Hydrogen Bond Donors 2
Hydrogen Bond Acceptors 8
logP 3.81
Molar Refractivity 97.57

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Updated at
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