Molecule ID: 52940265

IUPAC Name: (5S,6R,7E,9E,11Z,14Z)-6-[(2R)-2-azaniumyl-3-(carboxylatomethylamino)-3-oxopropyl]sulfanyl-5-hydroxyicosa-7,9,11,14-tetraenoate

Description: The molecule is the leukotriene anion that is the monoanion of leukotriene D4 arising from deprotonation of the two carboxy groups and protonation of the cysteinyl alpha-amino group. It is a leukotriene anion and a peptide anion. It is a conjugate base of a leukotriene D4.

SMILES: CCCCC/C=C\C/C=C\C=C\C=C\[C@@H](SC[C@H](N)C(O)=NCC(=O)O)[C@@H](O)CCCC(=O)[O-]

SELFIES: [C][C][C][C][C][/C][=C][\C][/C][=C][\C][=C][\C][=C][\C@@H1][Branch2][Ring1][C][S][C][C@H1][Branch1][C][N][C][Branch1][C][O][=N][C][C][=Branch1][C][=O][O][C@@H1][Branch1][C][O][C][C][C][C][=Branch1][C][=O][O-1]

InChI: InChI=1S/C25H40N2O6S/c1-2-3-4-5-6-7-8-9-10-11-12-13-16-22(21(28)15-14-17-23(29)30)34-19-20(26)25(33)27-18-24(31)32/h6-7,9-13,16,20-22,28H,2-5,8,14-15,17-19,26H2,1H3,(H,27,33)(H,29,30)(H,31,32)/p-1/b7-6-,10-9-,12-11+,16-13+/t20-,21-,22+/m0/s1

Molecular Properties:
- Polar Surface Area: 183.0 Ų
- LogP: 2.7