Glycoside
...
GD122208

Name:
holothurin a3

Formula:
C54H86O28S

Smiles:
COC1C(O)C(CO)OC(OC2C(O)C(CO)OC(OC3C(C)OC(OC4C(OC5CCC6(C)C7=CC(O)C89C(=O)OC(C)(C(=O)CCC(C)(C)O)C8(O)CCC9(C)C7CCC6C5(C)C)OCC(OS(=O)(=O)O)C4O)C(O)C3O)C2O)C1O

Aglycone:
CC(C)(O)CCC(=O)C1(C)OC(=O)C23C(O)C=C4C(CCC5C4(C)CCC(O)C5(C)C)C2(C)CCC13O.O=S(=O)(O)O

Sugarmoiety:
COC1C(O)C(CO)OC(OC2C(O)C(CO)OC(OC3C(C)OC(OC4C(O)OCC(O)C4O)C(O)C3O)C2O)C1O

Other Identifiers

Properties
HBA: 28 RingCount: 9
HBD: 13 FractionCSP3: 0.93
AlogP: -3.1 Num_rotatable_bonds: 17
MolWt: 1215.32 Num_heavy_atoms: 83
TPSA: 432.8 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
AD49230
Formula: C30H46O7

Smiles:
CC(C)(O)CCC(=O)C1(C)OC(=O)C23C(O)C=C4C(CCC5C4(C)CCC(O)C5(C)C)C2(C)CCC13O
HBA: 7 RingCount: 5
HBD: 4 FractionCSP3: 0.87
AlogP: 3.45 Num_rotatable_bonds: 4
MolWt: 518.69 Num_heavy_atoms: 37
TPSA: 124.29 NumAromaticRings: 0

Sugarmoiety
SD00651

COC1C(O)C(CO)OC(OC2C(O)C(CO)OC(OC3C(C)OC(OC4C(O)OCC(O)C4O)C(O)C3O)C2O)C1O