Molecule ID: 86583438

IUPAC Name: [(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-4-hydroxy-2-[[[[(3R)-3-hydroxy-4-[[3-[2-(15-hydroxypentadecanoylsulfanyl)ethylamino]-3-oxopropyl]amino]-2,2-dimethyl-4-oxobutoxy]-oxidophosphoryl]oxy-oxidophosphoryl]oxymethyl]oxolan-3-yl] phosphate

Description: The molecule is an omega-hydroxy fatty acyl-CoA(4-) arising from deprotonation of the phosphate and diphosphate OH groups of 15-hydroxypentadecanoyl-CoA; major species at pH 7.3. It is an omega-hydroxy fatty acyl-CoA(4-), a long-chain fatty acyl-CoA(4-) and an 11,12-saturated fatty acyl-CoA(4-). It is a conjugate base of a 15-hydroxypentadecanoyl-CoA.

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)CCCCCCCCCCCCCCO

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-1][O-1][C@@H1][Branch1][C][O][C][Branch1][C][O-1][=N][C][C][C][Branch1][C][O-1][=N][C][C][S][C][=Branch1][C][=O][C][C][C][C][C][C][C][C][C][C][C][C][C][C][O]

InChI: InChI=1S/C36H64N7O18P3S/c1-36(2,31(48)34(49)39-17-16-26(45)38-18-20-65-27(46)15-13-11-9-7-5-3-4-6-8-10-12-14-19-44)22-58-64(55,56)61-63(53,54)57-21-25-30(60-62(50,51)52)29(47)35(59-25)43-24-42-28-32(37)40-23-41-33(28)43/h23-25,29-31,35,44,47-48H,3-22H2,1-2H3,(H,38,45)(H,39,49)(H,53,54)(H,55,56)(H2,37,40,41)(H2,50,51,52)/p-4/t25-,29-,30-,31+,35-/m1/s1

Molecular Properties:
- Polar Surface Area: 421.0 Ų
- LogP: -0.8