GD039222

Name:

glutaryl-coenzyme a

Formula:

C26H42O19N7P3S

Smiles:

CC(C)(CO[P@](=O)(O)O[P@](=O)(O)OC[C@H]1O[C@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1OP(=O)(O)O)[C@@H](O)C(=O)NCCC(=O)NCCSC(=O)CCCC(=O)O

Aglycone:

COP(=O)(O)OP(=O)(O)OCC(C)(C)C(O)C(=O)NCCC(=O)NCCSC(=O)CCCC(=O)O.Nc1ncnc2c1N=C[N]2.O=P(O)(O)O

Sugarmoiety:

OC1OC(O)C(O)C1O

Other Identifiers

• GRA

AD00019

Formula: H3O4P

Smiles:

O=P(O)(O)O

HBA:	4	RingCount:	0
HBD:	3	FractionCSP3:	0.0
AlogP:	-0.93	Num_rotatable_bonds:	0
MolWt:	97.99	Num_heavy_atoms:	5
TPSA:	77.76	NumAromaticRings:	0

AD00058

Formula: C5H4N5

Smiles:

Nc1ncnc2c1N=C[N]2

HBA:	5	RingCount:	2
HBD:	2	FractionCSP3:	0.0
AlogP:	-0.03	Num_rotatable_bonds:	0
MolWt:	134.12	Num_heavy_atoms:	10
TPSA:	78.26	NumAromaticRings:	1

AD24314

Formula: C17H32O13N2P2S

Smiles:

COP(=O)(O)OP(=O)(O)OCC(C)(C)C(O)C(=O)NCCC(=O)NCCSC(=O)CCCC(=O)O

HBA:	15	RingCount:	0
HBD:	6	FractionCSP3:	0.76
AlogP:	0.39	Num_rotatable_bonds:	18
MolWt:	566.46	Num_heavy_atoms:	35
TPSA:	235.09	NumAromaticRings:	0