GD147687

Name:

mannopeptimycin

Formula:

C58H87O26N12

Smiles:

CC(C)CC(=O)OC1C(O)C(CO)OC(OC2C(CO)OC(Oc3ccc(CC4N=C(O)C(C(C)c5ccccc5)N=C(O)CN=C(O)C(CO)N=C(O)C(C(O)C5CNC(N)N5C5OC(O)C(O)C(O)C5O)N=C(O)C(C(O)C5CNC(=[NH2+])N5)N=C4O)cc3)C(O)C2O)C1O

Aglycone:

CC(C)CC(=O)O.CC(c1ccccc1)C1N=C(O)CN=C(O)C(CO)N=C(O)C(C(O)C2CNC(N)N2)N=C(O)C(C(O)C2CNC(=[NH2+])N2)N=C(O)C(Cc2ccc(O)cc2)N=C1O

Sugarmoiety:

OC1OC(O)C(O)C(O)C1O.OCC1OC(OC2C(CO)OC(O)C(O)C2O)C(O)C(O)C1O

Other Identifiers

• CNP0468929

AD00281

Formula: C5H10O2

Smiles:

CC(C)CC(=O)O

HBA:	2	RingCount:	0
HBD:	1	FractionCSP3:	0.8
AlogP:	1.12	Num_rotatable_bonds:	2
MolWt:	102.13	Num_heavy_atoms:	7
TPSA:	37.3	NumAromaticRings:	0

AD59137

Formula: C36H51O10N12

Smiles:

CC(c1ccccc1)C1N=C(O)CN=C(O)C(CO)N=C(O)C(C(O)C2CNC(N)N2)N=C(O)C(C(O)C2CNC(=[NH2+])N2)N=C(O)C(Cc2ccc(O)cc2)N=C1O

HBA:	22	RingCount:	5
HBD:	18	FractionCSP3:	0.47
AlogP:	-3.47	Num_rotatable_bonds:	9
MolWt:	811.88	Num_heavy_atoms:	58
TPSA:	376.19	NumAromaticRings:	2