Structure Database (LMSD)
Common Name
Peonidin 3-sophoroside
Systematic Name
3,5,7,4'-Tetrahydroxy-3'-methoxyflavylium 3-glucosyl-(1->2)-glucoside
Synonyms
3D model of Peonidin 3-sophoroside
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)
GLKWRYCXULXFHP-RIQDYKARSA-O
InChi (Click to copy)
InChI=1S/C28H32O16/c1-39-16-4-10(2-3-13(16)32)25-17(7-12-14(33)5-11(31)6-15(12)40-25)41-28-26(23(37)21(35)19(9-30)43-28)44-27-24(38)22(36)20(34)18(8-29)42-27/h2-7,18-24,26-30,34-38H,8-9H2,1H3,(H2-,31,32,33)/p+1/t18-,19-,20-,21-,22+,23+,24-,26-,27+,28-/m1/s1
SMILES (Click to copy)
C1(O)=CC2[O+]=C(C3C=C(OC)C(O)=CC=3)C(O[C@H]3[C@H](O[C@H]4[C@H](O)[C@@H](O)[C@H](O)[C@@H](CO)O4)[C@@H](O)[C@H](O)[C@@H](CO)O3)=CC=2C(O)=C1
Other Databases
Calculated Physicochemical Properties
Heavy Atoms
44
Rings
5
Aromatic Rings
3
Rotatable Bonds
8
Van der Waals Molecular Volume
519.30
Topological Polar Surface Area
263.89
Hydrogen Bond Donors
10
Hydrogen Bond Acceptors
16
logP
1.94
Molar Refractivity
150.73
Admin
Created at
-
Updated at
18th Nov 2024