Glycoside
...
GD016822

Name:
HOLOTHURIN B

Formula:
C41H63O17S

Smiles:
C[C@@H]1O[C@H](O[C@@H]2[C@H](O[C@@H]3CC[C@]4(C)C5=C[C@H](O)C67C(=O)O[C@](C)(C8CCC(C)(C)O8)[C@@]6(O)CC[C@@]7(C)[C@H]5CCC4C3(C)C)OC[C@H](OS(=O)(=O)[O-])[C@H]2O)[C@H](O)[C@H](O)[C@H]1O

Aglycone:
CC1(C)CCC(C2(C)OC(=O)C34C(O)C=C5C(CCC6C5(C)CCC(O)C6(C)C)C3(C)CCC24O)O1.O=S(=O)([O-])O

Sugarmoiety:
CC1OC(OC2C(O)OCC(O)C2O)C(O)C(O)C1O

Other Identifiers

Properties
HBA: 17 RingCount: 8
HBD: 6 FractionCSP3: 0.93
AlogP: 1.09 Num_rotatable_bonds: 7
MolWt: 860.01 Num_heavy_atoms: 59
TPSA: 260.26 NumAromaticRings: 0

Unique Aglycone
AD00426
Formula: HO4S

Smiles:
O=S(=O)([O-])O
HBA: 4 RingCount: 0
HBD: 1 FractionCSP3: 0.0
AlogP: -1.0 Num_rotatable_bonds: 0
MolWt: 97.07 Num_heavy_atoms: 5
TPSA: 77.43 NumAromaticRings: 0
AD03787
Formula: C30H46O6

Smiles:
CC1(C)CCC(C2(C)OC(=O)C34C(O)C=C5C(CCC6C5(C)CCC(O)C6(C)C)C3(C)CCC24O)O1
HBA: 6 RingCount: 6
HBD: 3 FractionCSP3: 0.9
AlogP: 4.29 Num_rotatable_bonds: 1
MolWt: 502.69 Num_heavy_atoms: 36
TPSA: 96.22 NumAromaticRings: 0

Sugarmoiety
SD00143

CC1OC(OC2C(O)OCC(O)C2O)C(O)C(O)C1O