Molecule ID: 129626794

IUPAC Name: 2-azaniumylethyl [(2R)-3-hydroxy-2-[(Z)-7-[(1R,4S,5R,6R)-6-[(E,3S)-3-hydroxyoct-1-enyl]-2,3-dioxabicyclo[2.2.1]heptan-5-yl]hept-5-enoyl]oxypropyl] phosphate

Description: The molecule is a 2-acyl-sn-glycero-3-phosphoethanolamine zwitterion obtained by transfer of a proton from the phosphate to the amino group of 2-[(9S,11R)-epidioxy-(15S)-hydroxy-(5Z,13E)-prostadienoyl]-sn-glycero-3-phosphoethanolamine; major species at pH 7.3. It is a tautomer of a 2-[(9S,11R)-epidioxy-(15S)-hydroxy-(5Z,13E)-prostadienoyl]-sn-glycero-3-phosphoethanolamine.

SMILES: CCCCC[C@H](O)/C=C/[C@@H]1[C@@H](C/C=C\CCCC(=O)O[C@H](CO)COP(=O)(O)OCCN)[C@@H]2C[C@H]1OO2

SELFIES: [C][C][C][C][C][C@H1][Branch1][C][O][/C][=C][/C@@H1][C@@H1][Branch2][Ring1][=C][C][/C][=C][\C][C][C][C][=Branch1][C][=O][O][C@H1][Branch1][Ring1][C][O][C][O][P][=Branch1][C][=O][Branch1][C][O][O][C][C][N][C@@H1][C][C@H1][Ring2][Ring1][#Branch2][O][O][Ring1][Branch1]

InChI: InChI=1S/C25H44NO10P/c1-2-3-6-9-19(28)12-13-22-21(23-16-24(22)36-35-23)10-7-4-5-8-11-25(29)34-20(17-27)18-33-37(30,31)32-15-14-26/h4,7,12-13,19-24,27-28H,2-3,5-6,8-11,14-18,26H2,1H3,(H,30,31)/b7-4-,13-12+/t19-,20+,21+,22+,23-,24+/m0/s1

Molecular Properties:
- Polar Surface Area: 171.0 Ų
- LogP: 1.2