Structure Database (LMSD)

Systematic Name
6,7,2',3',4'-Pentamethoxyisoflavone
Synonyms
LM ID
LMPK12050119
Formula
C20H20O7
Exact Mass
Calculate m/z
372.120905
Status
Curated
Show lipids differing only in stereochemistry/bond geometry
View NP-MRD ID(NMR) spectrum

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)
PQBJXCFVHIZLIF-UHFFFAOYSA-N
InChi (Click to copy)
InChI=1S/C20H20O7/c1-22-14-7-6-11(19(25-4)20(14)26-5)13-10-27-15-9-17(24-3)16(23-2)8-12(15)18(13)21/h6-10H,1-5H3
SMILES (Click to copy)
C1(OC)=CC2OC=C(C3C=CC(OC)=C(OC)C=3OC)C(=O)C=2C=C1OC

Other Databases

METABOLOMICS ID
FLIA2GNS0002
PubChem CID
44257251

Calculated Physicochemical Properties

Heavy Atoms 27
Rings 3
Aromatic Rings 3
Rotatable Bonds 6
Van der Waals Molecular Volume 325.19
Topological Polar Surface Area 76.36
Hydrogen Bond Donors 0
Hydrogen Bond Acceptors 7
logP 4.40
Molar Refractivity 100.79

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Updated at
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