Glycoside
...
GD038801

Name:
Gummiferin

Formula:
C31H46O18S2

Smiles:
C=C1[C@H](O)[C@@]23CC[C@H]4C(C(=O)O)(C(=O)O)C[C@H](O[C@@H]5O[C@H](CO)[C@H](OS(=O)(=O)O)[C@H](OS(=O)(=O)O)[C@H]5OC(=O)CC(C)C)C[C@]4(C)[C@@H]2CC[C@@H]1C3

Aglycone:
C=C1C2CCC3C4(C)CC(O)CC(C(=O)O)(C(=O)O)C4CCC3(C2)C1O.CC(C)CC(=O)O.O=S(=O)(O)O.O=S(=O)(O)O

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

Other Identifiers

Properties
HBA: 18 RingCount: 5
HBD: 6 FractionCSP3: 0.84
AlogP: 1.12 Num_rotatable_bonds: 12
MolWt: 770.82 Num_heavy_atoms: 51
TPSA: 287.02 NumAromaticRings: 0

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
AD00281
Formula: C5H10O2

Smiles:
CC(C)CC(=O)O
HBA: 2 RingCount: 0
HBD: 1 FractionCSP3: 0.8
AlogP: 1.12 Num_rotatable_bonds: 2
MolWt: 102.13 Num_heavy_atoms: 7
TPSA: 37.3 NumAromaticRings: 0
AD01937
Formula: C20H28O6

Smiles:
C=C1C2CCC3C4(C)CC(O)CC(C(=O)O)(C(=O)O)C4CCC3(C2)C1O
HBA: 6 RingCount: 4
HBD: 4 FractionCSP3: 0.8
AlogP: 2.05 Num_rotatable_bonds: 2
MolWt: 364.44 Num_heavy_atoms: 26
TPSA: 115.06 NumAromaticRings: 0

Sugarmoiety
SD00003

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