GD039630

Name:

2-methylacetoacetyl coa

Formula:

C26H41O18N7P3S

Smiles:

CC(=O)C(C)=C([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](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1OP(=O)(O)O

Aglycone:

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

Sugarmoiety:

OC1OC(O)C(O)C1O

Other Identifiers

• MC4

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

AD24477

Formula: C17H31O12N2P2S

Smiles:

COP(=O)(O)OP(=O)(O)OCC(C)(C)C(O)C(=O)NCCC(=O)NCCSC([O-])=C(C)C(C)=O

HBA:	14	RingCount:	0
HBD:	5	FractionCSP3:	0.71
AlogP:	-0.21	Num_rotatable_bonds:	16
MolWt:	549.45	Num_heavy_atoms:	34
TPSA:	220.85	NumAromaticRings:	0