GD152714

Name:

Alpha-Neu5Ac-(2->3)-Beta-D-Gal-(1->4)-Beta-D-Glc-(1<->1')-Cer(D18:1/22:1(13Z))

Formula:

C63H114O21N2

Smiles:

CCCCCCCCC=CCCCCCCCCCCCC(O)=NC(COC1OC(CO)C(OC2OC(CO)C(O)C(OC3(C(=O)O)CC(O)C(N=C(C)O)C(C(O)C(O)CO)O3)C2O)C(O)C1O)C(O)C=CCCCCCCCCCCCCC

Aglycone:

CC(O)=NC1C(O)CC(O)(C(=O)O)OC1C(O)C(O)CO.CCCCCCCCC=CCCCCCCCCCCCC(O)=NC(CO)C(O)C=CCCCCCCCCCCCCC

Sugarmoiety:

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

Other Identifiers

• CNP0082362

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

AD45365

Formula: C40H77O3N

Smiles:

CCCCCCCCC=CCCCCCCCCCCCC(O)=NC(CO)C(O)C=CCCCCCCCCCCCCC

HBA:	4	RingCount:	0
HBD:	3	FractionCSP3:	0.88
AlogP:	12.52	Num_rotatable_bonds:	35
MolWt:	620.06	Num_heavy_atoms:	44
TPSA:	73.05	NumAromaticRings:	0