Glycoside
...
GD150714

Name:
Quercetin 3-(3''-Sulfatoglucoside)

Formula:
C21H20O15S

Smiles:
O=c1c(OC2OC(CO)C(O)C(OS(=O)(=O)O)C2O)c(-c2ccc(O)c(O)c2)oc2cc(O)cc(O)c12

Aglycone:
O=S(=O)(O)O.O=c1c(O)c(-c2ccc(O)c(O)c2)oc2cc(O)cc(O)c12

Sugarmoiety:
OCC1OC(O)C(O)C(O)C1O

Other Identifiers

Properties
HBA: 15 RingCount: 4
HBD: 8 FractionCSP3: 0.29
AlogP: -0.71 Num_rotatable_bonds: 6
MolWt: 544.44 Num_heavy_atoms: 37
TPSA: 253.88 NumAromaticRings: 3

Unique Aglycone
AD00034
Formula: H2O4S

Smiles:
O=S(=O)(O)O
HBA: 4 RingCount: 0
HBD: 2 FractionCSP3: 0.0
AlogP: -0.65 Num_rotatable_bonds: 0
MolWt: 98.08 Num_heavy_atoms: 5
TPSA: 74.6 NumAromaticRings: 0
AD00377
Formula: C15H10O7

Smiles:
O=c1c(O)c(-c2ccc(O)c(O)c2)oc2cc(O)cc(O)c12
HBA: 7 RingCount: 3
HBD: 5 FractionCSP3: 0.0
AlogP: 1.99 Num_rotatable_bonds: 1
MolWt: 302.24 Num_heavy_atoms: 22
TPSA: 131.36 NumAromaticRings: 3

Sugarmoiety
SD00003

OCC1OC(O)C(O)C(O)C1O