Structure Database (LMSD)

O O OH HO OH O O
Common Name
Iristectorigenin B
Systematic Name
5,7,4'-Trihydroxy-6,3'-dimethoxyisoflavone
Synonyms
LM ID
LMPK12050403
Formula
C17H14O7
Exact Mass
Calculate m/z
330.073955
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)
CCRPIWFQMLICCY-UHFFFAOYSA-N
InChi (Click to copy)
InChI=1S/C17H14O7/c1-22-12-5-8(3-4-10(12)18)9-7-24-13-6-11(19)17(23-2)16(21)14(13)15(9)20/h3-7,18-19,21H,1-2H3
SMILES (Click to copy)
C1(O)=CC2OC=C(C3C=CC(O)=C(OC)C=3)C(=O)C=2C(O)=C1OC

References

Taxonomy Information

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

Other Databases

METABOLOMICS ID
FLIAECNS0002
PubChem CID
5491637

Calculated Physicochemical Properties

Heavy Atoms 24
Rings 3
Aromatic Rings 3
Rotatable Bonds 3
Van der Waals Molecular Volume 273.29
Topological Polar Surface Area 109.36
Hydrogen Bond Donors 3
Hydrogen Bond Acceptors 7
logP 3.49
Molar Refractivity 86.13

Admin

Created at
-
Updated at
-