Molecule ID: 71581173

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] (17Z,20Z,23Z,26Z)-dotriaconta-17,20,23,26-tetraenethioate

Description: The molecule is an unsaturated fatty acyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of (17Z,20Z,23Z,26Z)-dotriacontatetraenoic acid. It is an unsaturated fatty acyl-CoA and an ultra-long-chain fatty acyl-CoA. It derives from a (17Z,20Z,23Z,26Z)-dotriacontatetraenoic acid. It is a conjugate acid of a (17Z,20Z,23Z,26Z)-dotriacontatetraenoyl-CoA(4-).

SMILES: CCCCC/C=C\C/C=C\C/C=C\C/C=C\CCCCCCCCCCCCCCCC(=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][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/C53H90N7O17P3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-27-28-29-30-31-32-33-44(62)81-37-36-55-43(61)34-35-56-51(65)48(64)53(2,3)39-74-80(71,72)77-79(69,70)73-38-42-47(76-78(66,67)68)46(63)52(75-42)60-41-59-45-49(54)57-40-58-50(45)60/h8-9,11-12,14-15,17-18,40-42,46-48,52,63-64H,4-7,10,13,16,19-39H2,1-3H3,(H,55,61)(H,56,65)(H,69,70)(H,71,72)(H2,54,57,58)(H2,66,67,68)/b9-8-,12-11-,15-14-,18-17-/t42-,46-,47-,48+,52-/m1/s1

Molecular Properties:
- Polar Surface Area: 389.0 Ų
- LogP: 7.4