Structure Database (LMSD)

Systematic Name
Cyanidin 3-(6-acetylgalactoside)
Synonyms
LM ID
LMPK12010109
Formula
C23H23O12
Exact Mass
Calculate m/z
491.118955
Status
Active
Show lipids differing only in stereochemistry/bond geometry

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)
HBXXDBKJLPLXPR-DLBZZEGUSA-O
InChi (Click to copy)
InChI=1S/C23H22O12/c1-9(24)32-8-18-19(29)20(30)21(31)23(35-18)34-17-7-12-14(27)5-11(25)6-16(12)33-22(17)10-2-3-13(26)15(28)4-10/h2-7,18-21,23,29-31H,8H2,1H3,(H3-,25,26,27,28)/p+1/t18-,19+,20+,21-,23-/m1/s1
SMILES (Click to copy)
C1(O)=CC2[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](COC(=O)C)O3)=CC=2C(O)=C1

Other Databases

CHEBI ID
168391
METABOLOMICS ID
FL7AACGA0015
PubChem CID
122396785

Calculated Physicochemical Properties

Heavy Atoms 35
Rings 4
Aromatic Rings 3
Rotatable Bonds 6
Van der Waals Molecular Volume 407.36
Topological Polar Surface Area 199.74
Hydrogen Bond Donors 7
Hydrogen Bond Acceptors 12
logP 2.67
Molar Refractivity 119.71

Admin

Created at
-
Updated at
13th Dec 2021