GD037696

Name:

propionyl coenzyme a

Formula:

C24H41O17N7P3S

Smiles:

CCC(=O)SCCNC(=O)CCNC(=O)[C@@H](O)C(C)(C)CO[P@](=O)(O)O[P@](=O)(O)OC[C@H]1O[C@H]([n+]2cnc3c(N)[nH]cnc2-3)[C@H](O)[C@@H]1OP(=O)(O)O

Aglycone:

CCC(=O)SCCNC(=O)CCNC(=O)C(O)C(C)(C)COP(=O)(O)OP(=O)(O)OC.Nc1[nH]cnc2[nH+]cnc1-2.O=P(O)(O)O

Sugarmoiety:

OC1OC(O)C(O)C1O

Other Identifiers

• 191

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

AD23700

Formula: C15H30O11N2P2S

Smiles:

CCC(=O)SCCNC(=O)CCNC(=O)C(O)C(C)(C)COP(=O)(O)OP(=O)(O)OC

HBA:	13	RingCount:	0
HBD:	5	FractionCSP3:	0.8
AlogP:	0.55	Num_rotatable_bonds:	15
MolWt:	508.42	Num_heavy_atoms:	31
TPSA:	197.79	NumAromaticRings:	0

AD23701

Formula: C5H6N5

Smiles:

Nc1[nH]cnc2[nH+]cnc1-2

HBA:	5	RingCount:	2
HBD:	4	FractionCSP3:	0.0
AlogP:	-0.69	Num_rotatable_bonds:	0
MolWt:	136.14	Num_heavy_atoms:	10
TPSA:	81.73	NumAromaticRings:	0