Molecule ID: 71581252

IUPAC Name: [(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-4-hydroxy-2-[[[[(3R)-3-hydroxy-2,2-dimethyl-4-oxo-4-[[3-oxo-3-[2-[(12Z,15Z,18Z,21Z,24Z,27Z)-3-oxotriaconta-12,15,18,21,24,27-hexaenoyl]sulfanylethylamino]propyl]amino]butoxy]-oxidophosphoryl]oxy-oxidophosphoryl]oxymethyl]oxolan-3-yl] phosphate

Description: The molecule is a 3-oxo-fatty acyl-CoA(4-) arising from deprotonation of the phosphate and diphosphate functions of (12Z,15Z,18Z,21Z,24Z,27Z)-3-oxotriacontahexaenoyl-CoA. It is a 3-oxo-fatty acyl-CoA(4-) and an ultra-long-chain 3-oxoacyl-CoA(4-). It is a conjugate base of a (12Z,15Z,18Z,21Z,24Z,27Z)-3-oxotriacontahexaenoyl-CoA.

SMILES: CC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CCCCCCCCC(=O)CC(=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][\C][/C][=C][\C][/C][=C][\C][/C][=C][\C][C][C][C][C][C][C][C][C][=Branch1][C][=O][C][C][=Branch1][C][=O][S][C][C][N][=C][Branch1][C][O-1][C][C][N][=C][Branch1][C][O-1][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-1][O-1]

InChI: InChI=1S/C51H80N7O18P3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-27-28-29-39(59)34-42(61)80-33-32-53-41(60)30-31-54-49(64)46(63)51(2,3)36-73-79(70,71)76-78(68,69)72-35-40-45(75-77(65,66)67)44(62)50(74-40)58-38-57-43-47(52)55-37-56-48(43)58/h5-6,8-9,11-12,14-15,17-18,20-21,37-38,40,44-46,50,62-63H,4,7,10,13,16,19,22-36H2,1-3H3,(H,53,60)(H,54,64)(H,68,69)(H,70,71)(H2,52,55,56)(H2,65,66,67)/p-4/b6-5-,9-8-,12-11-,15-14-,18-17-,21-20-/t40-,44-,45-,46+,50-/m1/s1

Molecular Properties:
- Polar Surface Area: 417.0 Ų
- LogP: 3.3