Molecule ID: 131801204

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] 8-[(1S,5S)-4-oxo-5-[(Z)-pent-2-enyl]cyclopent-2-en-1-yl]octanethioate

Description: The molecule is an oxo fatty acyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxylic acid group of (15Z)-12-oxophyto-10,15-dienoic acid. It is an oxo-fatty acyl-CoA and an unsaturated fatty acyl-CoA. It derives from a (15Z)-12-oxophyto-10,15-dienoic acid. It is a conjugate acid of a (15Z)-12-oxophyto-10,15-dienoyl-CoA(4-).

SMILES: CC/C=C\C[C@@H]1C(=O)C=C[C@@H]1CCCCCCCC(=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@@H1][C][=Branch1][C][=O][C][=C][C@@H1][Ring1][=Branch1][C][C][C][C][C][C][C][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/C39H62N7O18P3S/c1-4-5-9-13-26-25(15-16-27(26)47)12-10-7-6-8-11-14-30(49)68-20-19-41-29(48)17-18-42-37(52)34(51)39(2,3)22-61-67(58,59)64-66(56,57)60-21-28-33(63-65(53,54)55)32(50)38(62-28)46-24-45-31-35(40)43-23-44-36(31)46/h5,9,15-16,23-26,28,32-34,38,50-51H,4,6-8,10-14,17-22H2,1-3H3,(H,41,48)(H,42,52)(H,56,57)(H,58,59)(H2,40,43,44)(H2,53,54,55)/b9-5-/t25-,26-,28+,32+,33+,34-,38+/m0/s1

Molecular Properties:
- Polar Surface Area: 406.0 Ų
- LogP: -0.7