Structure Database (LMSD)

O O OH OH HO OH HO O OH HO O
Common Name
Steppogenin 4'-O-beta-D-glucoside
Systematic Name
5,7,2',4'-Tetrahydroxyflavanone 4'-glucoside
Synonyms
LM ID
LMPK12140460
Formula
C21H22O11
Exact Mass
Calculate m/z
450.116215
Status
Active
Show lipids differing only in stereochemistry/bond geometry

Main

Classification

Category
Main Class
Sub Class
Polyketides [PK]
Flavonoids [PK12]
Flavanones [PK1214]

String Representations

InChiKey (Click to copy)
KQOMSODFXPHFOP-RGHIGTIISA-N
InChi (Click to copy)
InChI=1S/C21H22O11/c22-7-16-18(27)19(28)20(29)21(32-16)30-9-1-2-10(11(24)5-9)14-6-13(26)17-12(25)3-8(23)4-15(17)31-14/h1-5,14,16,18-25,27-29H,6-7H2/t14?,16-,18-,19+,20-,21-/m1/s1
SMILES (Click to copy)
C1(O)C=C(O)C2C(=O)CC(C3C=CC(O[C@H]4[C@H](O)[C@@H](O)[C@H](O)[C@@H](CO)O4)=CC=3O)OC=2C=1

References

Taxonomy Information

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

Other Databases

METABOLOMICS ID
FL2FALGS0002
PubChem CID
100984935

Calculated Physicochemical Properties

Heavy Atoms 32
Rings 4
Aromatic Rings 2
Rotatable Bonds 4
Van der Waals Molecular Volume 378.83
Topological Polar Surface Area 190.51
Hydrogen Bond Donors 7
Hydrogen Bond Acceptors 11
logP 1.41
Molar Refractivity 107.64

Admin

Created at
-
Updated at
25th Sep 2021