Structure Database (LMSD)
Systematic Name
Cyanidin 3-(6''-malonylsambubioside)
Synonyms
3D model of
Please note: Where there are chiral atoms but the stereochemistry is undefined, the 3D model takes an arbitrary conformation
Classification
References
String Representations
InChiKey (Click to copy)
UHWGTKOMYAVSDE-SLZGZWHYSA-O
InChi (Click to copy)
InChI=1S/C29H30O18/c30-11-4-14(32)12-6-18(26(44-17(12)5-11)10-1-2-13(31)15(33)3-10)45-29-27(47-28-25(41)22(38)16(34)8-43-28)24(40)23(39)19(46-29)9-42-21(37)7-20(35)36/h1-6,16,19,22-25,27-29,34,38-41H,7-9H2,(H4-,30,31,32,33,35,36)/p+1/t16-,19-,22+,23-,24+,25-,27-,28+,29-/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]4[C@H](O)[C@@H](O)[C@H](O)CO4)[C@@H](O)[C@H](O)[C@@H](COC(=O)CC(O)=O)O3)=CC=2C(O)=C1
Other Databases
Calculated Physicochemical Properties
Heavy Atoms
47
Rings
5
Aromatic Rings
3
Rotatable Bonds
10
Van der Waals Molecular Volume
548.90
Topological Polar Surface Area
298.03
Hydrogen Bond Donors
10
Hydrogen Bond Acceptors
18
logP
2.02
Molar Refractivity
155.45
Admin
Created at
-
Updated at
28th Nov 2024