GD149891

Name:

6-(2-{[2-carboxy-5-acetamido-4-hydroxy-6-(1,2,3-trihydroxypropyl)oxan-2-yl]oxy}-1,3-dihydroxypropyl)-2-{[3-({4-[(4-{[2-carboxy-5-acetamido-4-hydroxy-6-(1,2,3-trihydroxypropyl)oxan-2-yl]oxy}-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl)oxy]-5-hydroxy-6-(hydroxymethyl)-3-(2-oxopropyl)oxan-2-yl}oxy)-6-[(4,5-dihydroxy-6-{[3-hydroxy-2-(octadec-9-enamido)octadec-4-en-1-yl]oxy}-2-(hydroxymethyl)oxan-3-yl)oxy]-5-hydroxy-2-(hydroxymethyl)oxan-4-yl]oxy}-5-acetamido-4-hydroxyoxane-2-carboxylic acid

Formula:

C96H164O47N4

Smiles:

CCCCCCCCC=CCCCCCCCC(O)=NC(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)C3CC(C)=O)C(OC3(C(=O)O)CC(O)C(N=C(C)O)C(C(O)C(CO)OC4(C(=O)O)CC(O)C(N=C(C)O)C(C(O)C(O)CO)O4)O3)C2O)C(O)C1O)C(O)C=CCCCCCCCCCCCCC

Aglycone:

CC(O)=NC1C(O)CC(O)(C(=O)O)OC1C(O)C(O)CO.CC(O)=NC1C(O)CC(OC(CO)C(O)C2OC(O)(C(=O)O)CC(O)C2N=C(C)O)(C(=O)O)OC1C(O)C(O)CO.CCCCCCCCC=CCCCCCCCC(O)=NC(CO)C(O)C=CCCCCCCCCCCCCC

Sugarmoiety:

CC(=O)CC1C(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

• CNP0043462

AD44904

Formula: C22H36O17N2

Smiles:

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

HBA:	19	RingCount:	2
HBD:	12	FractionCSP3:	0.82
AlogP:	-5.02	Num_rotatable_bonds:	12
MolWt:	600.53	Num_heavy_atoms:	41
TPSA:	329.31	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

AD46223

Formula: C36H69O3N

Smiles:

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

HBA:	4	RingCount:	0
HBD:	3	FractionCSP3:	0.86
AlogP:	10.96	Num_rotatable_bonds:	31
MolWt:	563.95	Num_heavy_atoms:	40
TPSA:	73.05	NumAromaticRings:	0