Molecule ID: 131708353

IUPAC Name: 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] 2-hydroxy-3-methyldodecanethioate

Description: The molecule is a hydroxy fatty acyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of 2-hydroxy-3-methyldodecanoic acid. It is a hydroxy fatty acyl-CoA, a medium-chain fatty acyl-CoA and a methyl-branched fatty acyl-CoA. It is a conjugate acid of a 2-hydroxy-3-methyldodecanoyl-CoA(4-).

SMILES: CCCCCCCCCC(C)C(O)C(=O)SCCN=C(O)CCN=C(O)[C@H](O)C(C)(C)COP(=O)(O)OP(=O)(O)OC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1OP(=O)(O)O

SELFIES: [C][C][C][C][C][C][C][C][C][C][Branch1][C][C][C][Branch1][C][O][C][=Branch1][C][=O][S][C][C][N][=C][Branch1][C][O][C][C][N][=C][Branch1][C][O][C@H1][Branch1][C][O][C][Branch1][C][C][Branch1][C][C][C][O][P][=Branch1][C][=O][Branch1][C][O][O][P][=Branch1][C][=O][Branch1][C][O][O][C][C@H1][O][C@@H1][Branch1][P][N][C][=N][C][=C][Branch1][C][N][N][=C][N][=C][Ring1][#Branch1][Ring1][#Branch2][C@H1][Branch1][C][O][C@@H1][Ring1][S][O][P][=Branch1][C][=O][Branch1][C][O][O]

InChI: InChI=1S/C34H60N7O18P3S/c1-5-6-7-8-9-10-11-12-21(2)25(43)33(47)63-16-15-36-23(42)13-14-37-31(46)28(45)34(3,4)18-56-62(53,54)59-61(51,52)55-17-22-27(58-60(48,49)50)26(44)32(57-22)41-20-40-24-29(35)38-19-39-30(24)41/h19-22,25-28,32,43-45H,5-18H2,1-4H3,(H,36,42)(H,37,46)(H,51,52)(H,53,54)(H2,35,38,39)(H2,48,49,50)/t21?,22-,25?,26-,27-,28+,32-/m1/s1

Molecular Properties:
- Polar Surface Area: 409.0 Ų
- LogP: -0.8