7-Methyl-3-oxo-6-octenoyl-CoA

S-[2-[3-[[(2R)-4-[[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-4-hydroxy-3-phosphonooxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxy-2-hydroxy-3,3-dimethylbutanoyl]amino]propanoylamino]ethyl] 7-methyl-3-oxooct-6-enethioate

Also Known As: 7-Methyl-3-oxo-6-octenoyl-CoA|7-methyl-3-oxooct-6-enoyl-CoA|c1035|7-Methyl-3-oxo-6-octenoyl-CoA; (Acyl-CoA); [M+H]+;|3'-phosphoadenosine 5'-{3-[(3R)-3-hydroxy-2,2-dimethyl-4-{[3-({2-[(7-methyl-3-oxooct-6-enoyl)sulfanyl]ethyl}amino)-3-oxopropyl]amino}-4-oxobutyl] dihydrogen diphosphate}|S-[2-[3-[[(2R)-4-[[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-4-hydroxy-3-phosphonooxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxy-2-hydroxy-3,3-dimethylbutanoyl]amino]propanoylamino]ethyl] 7-methyl-3-oxooct-6-enethioate

Molecular Formula	C30H48N7O18P3S
Molecular Weight	919.1989 g/mol
LogP	0.3703
Topological Polar Surface Area	380.7 Ų
Hydrogen Bond Donors	9
Hydrogen Bond Acceptors	19
Rotatable Bonds	24
Exact Mass	919.1989
Monoisotopic Mass	919.1989
Heavy Atoms	59
Complexity	1993.0461

Chemical Identifiers

CAS Number	3089-69-8
SMILES	CC(=CCCC(=O)CC(=O)SCCNC(=O)CCNC(=O)[C@@H](C(C)(C)COP(=O)(O)OP(=O)(O)OC[C@@H]1[C@H]([C@H]([C@@H](O1)N2C=NC3=C(N=CN=C32)N)O)OP(=O)(O)O)O)C