Structure Database (LMSD)

Systematic Name
Cyanidin 3-(4''-acetylglucoside)
Synonyms
LM ID
LMPK12010131
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)
WCYSXTJZNKVDKY-SDHKCTLJSA-O
InChi (Click to copy)
InChI=1S/C23H22O12/c1-9(25)32-22-18(8-24)35-23(20(31)19(22)30)34-17-7-12-14(28)5-11(26)6-16(12)33-21(17)10-2-3-13(27)15(29)4-10/h2-7,18-20,22-24,30-31H,8H2,1H3,(H3-,26,27,28,29)/p+1/t18-,19-,20-,22-,23-/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](OC(C)=O)[C@@H](CO)O3)=CC=2C(O)=C1

Other Databases

METABOLOMICS ID
FL7AACGL0022
PubChem CID
44256736

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
9th Dec 2021