Structure Database (LMSD)
Common Name
Cyanidin 3-(6''-caffeylglucoside)-5-(6'''-malonylglucoside)
Systematic Name
3,5,7,3',4'-Pentahydroxyflavylium 3-(6''-caffeylglucoside)-5-(6'''-malonylglucoside)
Synonyms
3D model of Cyanidin 3-(6''-caffeylglucoside)-5-(6'''-malonylglucoside)
Please note: Where there are chiral atoms but the stereochemistry is undefined, the 3D model takes an arbitrary conformation
Classification
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
Agric Biol Chem, 1990
String Representations
InChiKey (Click to copy)
GETJVNWBYXAIFC-KMKFZPLVSA-O
InChi (Click to copy)
InChI=1S/C39H38O22/c40-17-9-23-18(24(10-17)58-38-35(53)33(51)32(50)27(60-38)14-56-30(48)12-28(45)46)11-25(37(57-23)16-3-5-20(42)22(44)8-16)59-39-36(54)34(52)31(49)26(61-39)13-55-29(47)6-2-15-1-4-19(41)21(43)7-15/h1-11,26-27,31-36,38-39,49-54H,12-14H2,(H5-,40,41,42,43,44,45,46,47)/p+1/t26-,27-,31-,32-,33+,34+,35-,36-,38-,39-/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](COC(=O)CC(O)=O)O2)=C1
Other Databases
Calculated Physicochemical Properties
Heavy Atoms
61
Rings
6
Aromatic Rings
4
Rotatable Bonds
15
Van der Waals Molecular Volume
720.60
Topological Polar Surface Area
364.79
Hydrogen Bond Donors
12
Hydrogen Bond Acceptors
22
logP
2.99
Molar Refractivity
204.75
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Created at
-
Updated at
4th Feb 2025