Glycoside
...
GD141714

Name:
cyanidin 3-(6'',6'''-disinapylsophoroside)-5-glucoside

Formula:
C55H63O29

Smiles:
COc1cc(C=CC(=O)OCC2OC(OC3C(OC4=Cc5c(cc(O)cc5OC5OC(C[OH2+])C(O)C(O)C5O)OC4c4ccc(O)c(O)c4)OC(COC(=O)C=Cc4cc(OC)c(O)c(OC)c4)C(O)C3O)C(O)C(O)C2O)cc(OC)c1O

Aglycone:
COC(=O)C=Cc1cc(OC)c(O)c(OC)c1.COC(=O)C=Cc1cc(OC)c(O)c(OC)c1.OC1=Cc2c(O)cc(O)cc2OC1c1ccc(O)c(O)c1

Sugarmoiety:
OC1OC(C[OH2+])C(O)C(O)C1O.OC1OC(OC2C(O)OC(O)C(O)C2O)C(O)C(O)C1O

Other Identifiers

Properties
HBA: 29 RingCount: 8
HBD: 15 FractionCSP3: 0.42
AlogP: -1.2 Num_rotatable_bonds: 20
MolWt: 1188.08 Num_heavy_atoms: 84
TPSA: 440.02 NumAromaticRings: 4

Unique Aglycone
AD03982
Formula: C12H14O5

Smiles:
COC(=O)C=Cc1cc(OC)c(O)c(OC)c1
HBA: 5 RingCount: 1
HBD: 1 FractionCSP3: 0.25
AlogP: 1.6 Num_rotatable_bonds: 4
MolWt: 238.24 Num_heavy_atoms: 17
TPSA: 64.99 NumAromaticRings: 1
AD44975
Formula: C15H12O6

Smiles:
OC1=Cc2c(O)cc(O)cc2OC1c1ccc(O)c(O)c1
HBA: 6 RingCount: 3
HBD: 5 FractionCSP3: 0.07
AlogP: 2.54 Num_rotatable_bonds: 1
MolWt: 288.25 Num_heavy_atoms: 21
TPSA: 110.38 NumAromaticRings: 2

Sugarmoiety
SD04881

OC1OC(C[OH2+])C(O)C(O)C1O.OC1OC(OC2C(O)OC(O)C(O)C2O)C(O)C(O)C1O