Structure Database (LMSD)

Common Name
Chrysanthemin
Systematic Name
Cyanidin 3-O-glucoside
Synonyms
LM ID
LMPK12010110
Status
Active
Exact Mass
Calculate m/z
449.10839
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)
RKWHWFONKJEUEF-GQUPQBGVSA-O
InChi (Click to copy)
InChI=1S/C21H20O11/c22-7-16-17(27)18(28)19(29)21(32-16)31-15-6-10-12(25)4-9(23)5-14(10)30-20(15)8-1-2-11(24)13(26)3-8/h1-6,16-19,21-22,27-29H,7H2,(H3-,23,24,25,26)/p+1/t16-,17-,18+,19-,21-/m1/s1
SMILES (Click to copy)
C1(O)C=C2[O+]=C(C3C=CC(O)=C(O)C=3)C(O[C@H]3[C@H](O)[C@@H](O)[C@H](O)[C@@H](CO)O3)=CC2=C(O)C=1

References

Taxonomy Information

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

Other Databases

Wikipedia
KEGG ID
CHEBI ID
METABOLOMICS ID
PubChem CID

Calculated Physicochemical Properties

Heavy Atoms 32
Rings 4
Aromatic Rings 3
Rotatable Bonds 4
Van der Waals Molecular Volume 366.61
Topological Polar Surface Area 193.67
Hydrogen Bond Donors 8
Hydrogen Bond Acceptors 11
logP 2.10
Molar Refractivity 110.16

Admin

Created at
-
Updated at
9th Dec 2021