Glycoside
...
GD128273

Name:
cyanidin 3-(3''-malonylglucoside)

Formula:
C24H25O14

Smiles:
O=C(O)CC(=O)OC1C(O)C(C[OH2+])OC(OC2=Cc3c(O)cc(O)cc3OC2c2ccc(O)c(O)c2)C1O

Aglycone:
O=C(O)CC(=O)O.OC1=Cc2c(O)cc(O)cc2OC1c1ccc(O)c(O)c1

Sugarmoiety:
OC1OC(C[OH2+])C(O)C(O)C1O

Other Identifiers

Properties
HBA: 14 RingCount: 4
HBD: 9 FractionCSP3: 0.33
AlogP: -0.44 Num_rotatable_bonds: 7
MolWt: 537.45 Num_heavy_atoms: 38
TPSA: 235.57 NumAromaticRings: 2

Unique Aglycone
AD13454
Formula: C3H4O4

Smiles:
O=C(O)CC(=O)O
HBA: 4 RingCount: 0
HBD: 2 FractionCSP3: 0.33
AlogP: -0.45 Num_rotatable_bonds: 2
MolWt: 104.06 Num_heavy_atoms: 7
TPSA: 74.6 NumAromaticRings: 0
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
SD04392

OC1OC(C[OH2+])C(O)C(O)C1O