Structure Database (LMSD)

Common Name
6-Hydroxycyanidin 3-glucoside
Systematic Name
3,5,6,7,3',4'-Hexahydroxyflavylium 3-glucoside
Synonyms
LM ID
LMPK12010425
Formula
C21H21O12
Exact Mass
Calculate m/z
465.103305
Status
Curated
Show lipids differing only in stereochemistry/bond geometry
View NP-MRD ID(NMR) spectrum

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/
Alstroemeria (#56741)
Magnoliopsida (#3398)
Anthocyanidin glycosides from the flowers of Alstroemeria,
Phytochemistry, 1985

String Representations

InChiKey (Click to copy)
WCDLLXMXLHQESZ-FKRBRYKNSA-O
InChi (Click to copy)
InChI=1S/C21H20O12/c22-6-14-17(28)18(29)19(30)21(33-14)32-13-4-8-12(5-11(25)16(27)15(8)26)31-20(13)7-1-2-9(23)10(24)3-7/h1-5,14,17-19,21-22,28-30H,6H2,(H4-,23,24,25,26,27)/p+1/t14-,17-,18+,19-,21-/m1/s1
SMILES (Click to copy)
C1(O)=CC2[O+]=C(C3C=C(O)C(O)=CC=3)C(O[C@H]3[C@H](O)[C@@H](O)[C@H](O)[C@@H](CO)O3)=CC=2C(O)=C1O

Other Databases

METABOLOMICS ID
FL7AECGL0001
PubChem CID
101192438

Calculated Physicochemical Properties

Heavy Atoms 33
Rings 4
Aromatic Rings 3
Rotatable Bonds 4
Van der Waals Molecular Volume 375.40
Topological Polar Surface Area 213.90
Hydrogen Bond Donors 9
Hydrogen Bond Acceptors 12
logP 1.80
Molar Refractivity 111.83

Admin

Created at
-
Updated at
2nd May 2025