GD141169

Name:

Alpha-Neu5Ac-(2->3)-Beta-D-Gal-(1->3)-Beta-D-Galnac-(1->4)-[Alpha-Neu5Ac-(2->8)-Alpha-Neu5Ac-(2->8)-Alpha-Neu5Ac-(2->3)]-Beta-D-Gal-(1->4)-Beta-D-Glc-(1<->1')-Cer(D18:1/22:0)

Formula:

C110H190O55N6

Smiles:

CCCCCCCCCCCCCC=CC(O)C(COC1OC(CO)C(OC2OC(CO)C(OC3OC(CO)C(O)C(OC4OC(CO)C(O)C(OC5(C(=O)O)CC(O)C(N=C(C)O)C(C(O)C(O)CO)O5)C4O)C3N=C(C)O)C(OC3(C(=O)O)CC(O)C(N=C(C)O)C(C(OC4(C(=O)O)CC(O)C(N=C(C)O)C(C(OC5(C(=O)O)CC(O)C(N=C(C)O)C(C(O)C(O)CO)O5)C(O)CO)O4)C(O)CO)O3)C2O)C(O)C1O)N=C(O)CCCCCCCCCCCCCCCCCCCCC

Aglycone:

CC(O)=NC1C(O)CC(O)(C(=O)O)OC1C(O)C(O)CO.CC(O)=NC1C(O)CC(OC(C(O)CO)C2OC(OC(C(O)CO)C3OC(O)(C(=O)O)CC(O)C3N=C(C)O)(C(=O)O)CC(O)C2N=C(C)O)(C(=O)O)OC1C(O)C(O)CO.CCCCCCCCCCCCCC=CC(O)C(CO)N=C(O)CCCCCCCCCCCCCCCCCCCCC

Sugarmoiety:

CC(O)=NC1C(OC2C(CO)OC(OC3C(CO)OC(O)C(O)C3O)C(O)C2O)OC(CO)C(O)C1OC1OC(CO)C(O)C(O)C1O

Other Identifiers

• CNP0314874

AD44905

Formula: C40H79O3N

Smiles:

CCCCCCCCCCCCCC=CC(O)C(CO)N=C(O)CCCCCCCCCCCCCCCCCCCCC

HBA:	4	RingCount:	0
HBD:	3	FractionCSP3:	0.93
AlogP:	12.74	Num_rotatable_bonds:	36
MolWt:	622.08	Num_heavy_atoms:	44
TPSA:	73.05	NumAromaticRings:	0

AD44972

Formula: C11H19O9N

Smiles:

CC(O)=NC1C(O)CC(O)(C(=O)O)OC1C(O)C(O)CO

HBA:	10	RingCount:	1
HBD:	7	FractionCSP3:	0.82
AlogP:	-3.03	Num_rotatable_bonds:	5
MolWt:	309.27	Num_heavy_atoms:	21
TPSA:	180.27	NumAromaticRings:	0

AD45242

Formula: C33H53O25N3

Smiles:

CC(O)=NC1C(O)CC(OC(C(O)CO)C2OC(OC(C(O)CO)C3OC(O)(C(=O)O)CC(O)C3N=C(C)O)(C(=O)O)CC(O)C2N=C(C)O)(C(=O)O)OC1C(O)C(O)CO

HBA:	28	RingCount:	3
HBD:	17	FractionCSP3:	0.82
AlogP:	-7.0	Num_rotatable_bonds:	19
MolWt:	891.78	Num_heavy_atoms:	61
TPSA:	478.35	NumAromaticRings:	0