Glycoside
...
GD004314

Name:
Holothurin A

Formula:
C54H86O27S

Smiles:
CO[C@@H]1[C@H](O)[C@H](O[C@@H]2[C@H](O)[C@H](O[C@@H]3[C@H](C)O[C@H](O[C@@H]4[C@H](O[C@@H]5CC[C@]6(C)C7=C[C@H](O)[C@]89C(=O)O[C@](C)(C%10CCC(C)(C)O%10)[C@@]8(O)CC[C@@]9(C)[C@H]7CC[C@H]6C5(C)C)OC[C@H](OS(=O)(=O)O)[C@H]4O)[C@H](O)[C@H]3O)O[C@H](CO)[C@H]2O)O[C@H](CO)[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:
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: 27 RingCount: 10
HBD: 12 FractionCSP3: 0.94
AlogP: -2.26 Num_rotatable_bonds: 14
MolWt: 1199.32 Num_heavy_atoms: 82
TPSA: 404.73 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
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
SD00651

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