Structure Database (LMSD)

Common Name
Cyanidin 3-(6''-caffeylglucoside)-5-glucoside
Systematic Name
3,5,7,3',4'-Pentahydroxyflavylium 3-(6"-caffeylglucoside)-5-glucoside
Synonyms
LM ID
LMPK12010159
Formula
C36H37O19
Exact Mass
Calculate m/z
773.19291
Status
Curated
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/
Perilla (#48385)
Magnoliopsida (#3398)
Structure of Anthocyanins Isolated from Purple Leaves of Perilla ocimoides L. var. crispa Benth and Their Isomerization by Irradiation of Light,
Agric Biol Chem, 1990

String Representations

InChiKey (Click to copy)
VPWIBNQGHJUEJI-AQAMAIGXSA-O
InChi (Click to copy)
InChI=1S/C36H36O19/c37-12-25-28(44)30(46)32(48)35(54-25)52-23-10-16(38)9-22-17(23)11-24(34(51-22)15-3-5-19(40)21(42)8-15)53-36-33(49)31(47)29(45)26(55-36)13-50-27(43)6-2-14-1-4-18(39)20(41)7-14/h1-11,25-26,28-33,35-37,44-49H,12-13H2,(H4-,38,39,40,41,42,43)/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](COC(=O)/C=C/C4C=CC(O)=C(O)C=4)O3)=CC=2C(O[C@H]2[C@H](O)[C@@H](O)[C@H](O)[C@@H](CO)O2)=C1

Other Databases

METABOLOMICS ID
FL7AACGL0050
PubChem CID
101586994

Calculated Physicochemical Properties

Heavy Atoms 55
Rings 6
Aromatic Rings 4
Rotatable Bonds 11
Van der Waals Molecular Volume 647.61
Topological Polar Surface Area 321.42
Hydrogen Bond Donors 12
Hydrogen Bond Acceptors 19
logP 2.96
Molar Refractivity 188.62

Admin

Created at
-
Updated at
2nd Dec 2024