Structure Database (LMSD)

Common Name
Derrugenin
Systematic Name
5,4'-Dihydroxy-7,2',5'-trimethoxyisoflavone
Synonyms
LM ID
LMPK12050330
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)
BVMYGPIULRZQPJ-UHFFFAOYSA-N
InChi (Click to copy)
InChI=1S/C18H16O7/c1-22-9-4-13(20)17-16(5-9)25-8-11(18(17)21)10-6-15(24-3)12(19)7-14(10)23-2/h4-8,19-20H,1-3H3
SMILES (Click to copy)
C1(OC)=CC2OC=C(C3C=C(OC)C(O)=CC=3OC)C(=O)C=2C(O)=C1

Other Databases

METABOLOMICS ID
FLIAALNS0005
PubChem CID
44257325

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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