Glycoside
...
GD157353

Name:
Hoffmanniolide

Formula:
C42H70O17S

Smiles:
C=C(CC(C)=CC(O)CC(C)CC1CCC=CCCCC(O)C=CCCC(O)C(O)C=CC(=O)O1)CC(O)C(O)CC1OC(CC(O)CCO)C(OS(=O)(=O)O)C(O)C1O

Aglycone:
C=C(CC(C)=CC(O)CC(C)CC1CCC=CCCCC(O)C=CCCC(O)C(O)C=CC(=O)O1)CC(O)C(C)O.CC(O)CCO.O=S(=O)(O)O

Sugarmoiety:
OC(O)C(O)O.OCCC(O)O

Other Identifiers

Properties
HBA: 17 RingCount: 2
HBD: 11 FractionCSP3: 0.74
AlogP: 1.38 Num_rotatable_bonds: 18
MolWt: 879.07 Num_heavy_atoms: 60
TPSA: 301.43 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
AD03092
Formula: C4H10O2

Smiles:
CC(O)CCO
HBA: 2 RingCount: 0
HBD: 2 FractionCSP3: 1.0
AlogP: -0.25 Num_rotatable_bonds: 2
MolWt: 90.12 Num_heavy_atoms: 6
TPSA: 40.46 NumAromaticRings: 0
AD62217
Formula: C33H54O8

Smiles:
C=C(CC(C)=CC(O)CC(C)CC1CCC=CCCCC(O)C=CCCC(O)C(O)C=CC(=O)O1)CC(O)C(C)O
HBA: 8 RingCount: 1
HBD: 6 FractionCSP3: 0.67
AlogP: 4.2 Num_rotatable_bonds: 10
MolWt: 578.79 Num_heavy_atoms: 41
TPSA: 147.68 NumAromaticRings: 0

Sugarmoiety
SD05084

OC(O)C(O)O.OCCC(O)O