Structure Database (LMSD)

HO O O OH HO HO O OH O O
Common Name
Coumestrol 3-O-glucoside
Systematic Name
Synonyms
  • Coumestrin
LM ID
LMPK12090005
Formula
C21H18O10
Exact Mass
Calculate m/z
430.09
Status
Active
Show lipids differing only in stereochemistry/bond geometry

Main

Classification

Category
Main Class
Sub Class
Polyketides [PK]
Flavonoids [PK12]
Coumestan flavonoids [PK1209]

String Representations

InChiKey (Click to copy)
JSKGNHCHUPJTOQ-YUZRNDJPSA-N
InChi (Click to copy)
InChI=1S/C21H18O10/c22-7-14-16(24)17(25)18(26)21(31-14)28-9-2-4-11-13(6-9)30-20(27)15-10-3-1-8(23)5-12(10)29-19(11)15/h1-6,14,16-18,21-26H,7H2/t14-,16-,17+,18-,21-/m1/s1
SMILES (Click to copy)
O([C@H]1[C@H](O)[C@@H](O)[C@H](O)[C@@H](CO)O1)C1C=CC2C3OC4C=C(O)C=CC=4C=3C(=O)OC=2C=1

References

Taxonomy Information

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

Other Databases

METABOLOMICS ID
FLIE1AGS0001
PubChem CID
45356238

Calculated Physicochemical Properties

Heavy Atoms 31
Rings 5
Aromatic Rings 4
Rotatable Bonds 3
Van der Waals Molecular Volume 333.24
Topological Polar Surface Area 165.03
Hydrogen Bond Donors 5
Hydrogen Bond Acceptors 10
logP 3.19
Molar Refractivity 108.98

Admin

Created at
-
Updated at
5th Oct 2021