Molecule ID: 86289533

IUPAC Name: (2S)-2-azaniumyl-3-[[(2R)-2-[(5Z,8Z,11Z,14Z)-icosa-5,8,11,14-tetraenoyl]oxy-3-[(Z)-octadec-1-enoxy]propoxy]-oxidophosphoryl]oxypropanoate

Description: The molecule is a 1-(1Z-alk-1-enyl)-sn-glycero-3-phosphoserine(1-) that is the conjugate base of 1-(1Z-octadecenyl)-2-arachidonoyl-sn-glycero-3-phosphoserine, obtained by deprotonation of the phosphate and carboxy groups and protonation of the amino group; major species at pH 7.3. It is a conjugate base of a 1-(1Z-octadecenyl)-2-arachidonoyl-sn-glycero-3-phosphoserine.

SMILES: CCCCC/C=C\C/C=C\C/C=C\C/C=C\CCCC(=O)O[C@H](CO/C=C\CCCCCCCCCCCCCCCC)COP(=O)(O)OC[C@H](N)C(=O)[O-]

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

InChI: InChI=1S/C44H78NO9P/c1-3-5-7-9-11-13-15-17-19-21-22-24-26-28-30-32-34-36-43(46)54-41(39-52-55(49,50)53-40-42(45)44(47)48)38-51-37-35-33-31-29-27-25-23-20-18-16-14-12-10-8-6-4-2/h11,13,17,19,22,24,28,30,35,37,41-42H,3-10,12,14-16,18,20-21,23,25-27,29,31-34,36,38-40,45H2,1-2H3,(H,47,48)(H,49,50)/p-1/b13-11-,19-17-,24-22-,30-28-,37-35-/t41-,42+/m1/s1

Molecular Properties:
- Polar Surface Area: 162.0 Ų
- LogP: 11.3