Molecule ID: 86583441

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] 16-hydroxyhexadecanethioate

Description: The molecule is an omega-hydroxy fatty acyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of 16-hydroxyhexadecanoic acid. It has a role as a plant metabolite. It is an omega-hydroxy fatty acyl-CoA, a long-chain fatty acyl-CoA and an 11,12-saturated fatty acyl-CoA. It derives from a 16-hydroxyhexadecanoic acid. It is a conjugate acid of a 16-hydroxyhexadecanoyl-CoA(4-).

SMILES: CC(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)[C@@H](O)C(O)=NCCC(O)=NCCSC(=O)CCCCCCCCCCCCCCCO

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

InChI: InChI=1S/C37H66N7O18P3S/c1-37(2,32(49)35(50)40-18-17-27(46)39-19-21-66-28(47)16-14-12-10-8-6-4-3-5-7-9-11-13-15-20-45)23-59-65(56,57)62-64(54,55)58-22-26-31(61-63(51,52)53)30(48)36(60-26)44-25-43-29-33(38)41-24-42-34(29)44/h24-26,30-32,36,45,48-49H,3-23H2,1-2H3,(H,39,46)(H,40,50)(H,54,55)(H,56,57)(H2,38,41,42)(H2,51,52,53)/t26-,30-,31-,32+,36-/m1/s1

Molecular Properties:
- Polar Surface Area: 409.0 Ų
- LogP: 0.1