Structure Database (LMSD)

HO OH O HO OH OH O HO O OH OH + O HO OH O O OH O
Common Name
Gentiocyanin C
Systematic Name
Cyanidin 3-glucoside-5-(6-p-coumaroylglucoside)
Synonyms
LM ID
LMPK12010158
Formula
C36H37O18
Exact Mass
Calculate m/z
757.197995
Status
Active
Show lipids differing only in stereochemistry/bond geometry

Main

Classification

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

String Representations

InChiKey (Click to copy)
NHTJKRAGLGHCLR-AQAMAIGXSA-O
InChi (Click to copy)
InChI=1S/C36H36O18/c37-13-25-28(43)30(45)32(47)36(53-25)52-24-12-19-22(50-34(24)16-4-7-20(40)21(41)9-16)10-18(39)11-23(19)51-35-33(48)31(46)29(44)26(54-35)14-49-27(42)8-3-15-1-5-17(38)6-2-15/h1-12,25-26,28-33,35-37,43-48H,13-14H2,(H3-,38,39,40,41,42)/p+1/t25-,26-,28-,29-,30+,31+,32-,33-,35-,36-/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[C@H]2[C@H](O)[C@@H](O)[C@H](O)[C@@H](COC(/C=C/C3C=CC(O)=CC=3)=O)O2)=C1

References

Taxonomy Information

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

Other Databases

KEGG ID
C16350
CHEBI ID
80467
METABOLOMICS ID
FL7AACGL0049
PubChem CID
23724730

Calculated Physicochemical Properties

Heavy Atoms 54
Rings 6
Aromatic Rings 4
Rotatable Bonds 11
Van der Waals Molecular Volume 638.82
Topological Polar Surface Area 301.19
Hydrogen Bond Donors 11
Hydrogen Bond Acceptors 18
logP 3.26
Molar Refractivity 186.96

Admin

Created at
-
Updated at
13th Dec 2021