Structure Database (LMSD)

Common Name
Callistephin
Systematic Name
Synonyms
  • Pelargonidin 3-O-glucoside
LM ID
LMPK12010016
Status
Active
Exact Mass
Calculate m/z
433.113475
Formula



Download as...
MDLMOL SDF CSV TSV
MDLMOL files can be opened in various drawing programs. In ChemDraw, open as filetype "MDL Molfile".

Main

Classification

String Representations

InChiKey (Click to copy)
ABVCUBUIXWJYSE-GQUPQBGVSA-O
InChi (Click to copy)
InChI=1S/C21H20O10/c22-8-16-17(26)18(27)19(28)21(31-16)30-15-7-12-13(25)5-11(24)6-14(12)29-20(15)9-1-3-10(23)4-2-9/h1-7,16-19,21-22,26-28H,8H2,(H2-,23,24,25)/p+1/t16-,17-,18+,19-,21-/m1/s1
SMILES (Click to copy)
C1(O)=CC2[O+]=C(C3C=CC(O)=CC=3)C(O[C@H]3[C@H](O)[C@@H](O)[C@H](O)[C@@H](CO)O3)=CC=2C(O)=C1

References

Taxonomy Information

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

Other Databases

KEGG ID
CHEBI ID
METABOLOMICS ID
PubChem CID

Calculated Physicochemical Properties

Heavy Atoms 31
Rings 4
Aromatic Rings 3
Rotatable Bonds 4
Van der Waals Molecular Volume 357.82
Topological Polar Surface Area 173.44
Hydrogen Bond Donors 7
Hydrogen Bond Acceptors 10
logP 2.39
Molar Refractivity 108.50

Admin

Created at
-
Updated at
7th Jun 2021