GD007846

Name:

HOLOTHURIN A

Formula:

C54H85O27S

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

• CHEMBL505344

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