GD140629

Name:

3-o-[beta-d-galactopyranosyl-(1-2)-(beta-d-xylopyranosyl-(1-3))-beta-d-gl+

Formula:

C76H122O37N4

Smiles:

CC1OC(OC(=O)C23CCC(C)(C)CC2C2=CCC4C5(C)CCC(OC6OC(C(=O)O)C(O)C(OC7OCC(O)C(O)C7O)C6OC6OC(CO)C(O)C(O)C6O)C(C)(C=O)C5CCC4(C)C2(C)CC3)C(OC2OC(C)C(OC3OCC(O)C(O)C3O)C(OC3OC(CO)C(O)C(OC(=O)C(N)CCCNC(=N)N)C3O)C2O)C(O)C1O

Aglycone:

CC1(C)CCC2(C(=O)O)CCC3(C)C(=CCC4C5(C)CCC(O)C(C)(C=O)C5CCC43C)C2C1.N=C(N)NCCCC(N)C(=O)O

Sugarmoiety:

CC1OC(O)C(OC2OC(C)C(OC3OCC(O)C(O)C3O)C(OC3OC(CO)C(O)C(O)C3O)C2O)C(O)C1O.O=C(O)C1OC(O)C(OC2OC(CO)C(O)C(O)C2O)C(OC2OCC(O)C(O)C2O)C1O

Other Identifiers

• CNP0462330

AD03275

Formula: C30H46O4

Smiles:

CC1(C)CCC2(C(=O)O)CCC3(C)C(=CCC4C5(C)CCC(O)C(C)(C=O)C5CCC43C)C2C1

HBA:	4	RingCount:	5
HBD:	2	FractionCSP3:	0.87
AlogP:	6.41	Num_rotatable_bonds:	2
MolWt:	470.69	Num_heavy_atoms:	34
TPSA:	74.6	NumAromaticRings:	0

AD24217

Formula: C6H14O2N4

Smiles:

N=C(N)NCCCC(N)C(=O)O

HBA:	6	RingCount:	0
HBD:	7	FractionCSP3:	0.67
AlogP:	-1.34	Num_rotatable_bonds:	5
MolWt:	174.2	Num_heavy_atoms:	12
TPSA:	125.22	NumAromaticRings:	0