GD133520

Name:

Spongioside B

Formula:

C53H86O23

Smiles:

CC(=O)OCC1OC(OC2CC3C4CC=C5CC(OC6OC(CO)C(OC7OC(C)C(O)C(O)C7O)C(O)C6OC6OC(C)C(O)C(O)C6O)CCC5(C)C4CC(=O)C3(C)C2C(C)C(O)CCC(C)C)C(O)C(O)C1O

Aglycone:

CC(C)CCC(O)C(C)C1C(O)CC2C3CC=C4CC(O)CCC4(C)C3CC(=O)C21C.COC(C)=O

Sugarmoiety:

CC1OC(OC2C(O)OC(CO)C(OC3OC(C)C(O)C(O)C3O)C2O)C(O)C(O)C1O.OC1OC(O)C(O)C(O)C1O

Other Identifiers

• CNP0170475

AD00017

Formula: C3H6O2

Smiles:

COC(C)=O

HBA:	2	RingCount:	0
HBD:	0	FractionCSP3:	0.67
AlogP:	0.18	Num_rotatable_bonds:	0
MolWt:	74.08	Num_heavy_atoms:	5
TPSA:	26.3	NumAromaticRings:	0

AD45921

Formula: C27H44O4

Smiles:

CC(C)CCC(O)C(C)C1C(O)CC2C3CC=C4CC(O)CCC4(C)C3CC(=O)C21C

HBA:	4	RingCount:	4
HBD:	3	FractionCSP3:	0.89
AlogP:	4.51	Num_rotatable_bonds:	5
MolWt:	432.65	Num_heavy_atoms:	31
TPSA:	77.76	NumAromaticRings:	0