Molecule ID: 91666376

IUPAC Name: [(2R)-1-[[[(2R,3S,4R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxy-3-hexadecanoyloxypropan-2-yl] (5Z,8Z,11Z,14Z)-icosa-5,8,11,14-tetraenoate

Description: The molecule is a CDP-diacylglycerol in which the phosphatidyl acyl groups at positions 1 and 2 are specified as palmitoyl and arachidonoyl respectively. It has a role as a human metabolite. It derives from an arachidonic acid and a hexadecanoic acid. It is a conjugate acid of a CDP-1-stearoyl-2-arachidonoyl-sn-glycerol.

SMILES: CCCCC/C=C\C/C=C\C/C=C\C/C=C\CCCC(=O)O[C@H](COC(=O)CCCCCCCCCCCCCCC)COP(=O)(O)OP(=O)(O)OC[C@H]1O[C@@H](n2ccc(=N)nc2O)[C@H](O)[C@@H]1O

SELFIES: [C][C][C][C][C][/C][=C][\C][/C][=C][\C][/C][=C][\C][/C][=C][\C][C][C][C][=Branch1][C][=O][O][C@H1][Branch2][Ring1][=Branch1][C][O][C][=Branch1][C][=O][C][C][C][C][C][C][C][C][C][C][C][C][C][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][=N][N][C][=C][C][=Branch1][C][=N][N][=C][Ring1][#Branch1][O][C@H1][Branch1][C][O][C@@H1][Ring1][=C][O]

InChI: InChI=1S/C48H81N3O15P2/c1-3-5-7-9-11-13-15-17-18-19-20-22-24-26-28-30-32-34-44(53)64-40(37-61-43(52)33-31-29-27-25-23-21-16-14-12-10-8-6-4-2)38-62-67(57,58)66-68(59,60)63-39-41-45(54)46(55)47(65-41)51-36-35-42(49)50-48(51)56/h11,13,17-18,20,22,26,28,35-36,40-41,45-47,54-55H,3-10,12,14-16,19,21,23-25,27,29-34,37-39H2,1-2H3,(H,57,58)(H,59,60)(H2,49,50,56)/b13-11-,18-17-,22-20-,28-26-/t40-,41-,45-,46-,47-/m1/s1

Molecular Properties:
- Polar Surface Area: 263.0 Ų
- LogP: 8.8