Glycoside
...
GD096131

Name:
None

Formula:
C22H29O9N2S

Smiles:
O=C(N[C@H]1[C@@H](O)O[C@H](COS(O)(O)O)[C@@H](O)[C@@H]1O)c1cccc2c1C[N@H+](Cc1ccccc1)C2

Aglycone:
COS(O)(O)O.NC(=O)c1cccc2c1C[NH+](Cc1ccccc1)C2

Sugarmoiety:
OC1OC(O)C(O)C(O)C1O

Other Identifiers

Properties
HBA: 11 RingCount: 4
HBD: 8 FractionCSP3: 0.41
AlogP: -0.52 Num_rotatable_bonds: 7
MolWt: 497.55 Num_heavy_atoms: 34
TPSA: 173.38 NumAromaticRings: 2

Unique Aglycone
AD12993
Formula: CH6O4S

Smiles:
COS(O)(O)O
HBA: 4 RingCount: 0
HBD: 3 FractionCSP3: 1.0
AlogP: 0.77 Num_rotatable_bonds: 1
MolWt: 114.12 Num_heavy_atoms: 6
TPSA: 69.92 NumAromaticRings: 0
AD40886
Formula: C16H17ON2

Smiles:
NC(=O)c1cccc2c1C[NH+](Cc1ccccc1)C2
HBA: 3 RingCount: 3
HBD: 3 FractionCSP3: 0.19
AlogP: 0.88 Num_rotatable_bonds: 3
MolWt: 253.32 Num_heavy_atoms: 19
TPSA: 47.53 NumAromaticRings: 2

Sugarmoiety
SD00017

OC1OC(O)C(O)C(O)C1O