Structure Database (LMSD)

Common Name
Chrysanthemin
Systematic Name
Cyanidin 3-O-glucoside
Synonyms
LM ID
LMPK12010110
Formula
C21H21O11
Exact Mass
Calculate m/z
449.10839
Status
Active
Show lipids differing only in stereochemistry/bond geometry
View MassBank spectra

Classification

Category
Main Class
Sub Class
Polyketides [PK]
Flavonoids [PK12]
Anthocyanidins [PK1201]

References

Taxonomy Information

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

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

Other Databases

Wikipedia
Chrysanthemin
KEGG ID
C08604
CHEBI ID
28426
METABOLOMICS ID
FL7AACGL0001
PubChem CID
441667

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

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Created at
-
Updated at
9th Dec 2021