Molecule ID: 124202349

IUPAC Name: (5S,6R,7E,9E,12R,14Z)-6-[(2R)-2-[[(4S)-4-amino-4-carboxybutanoyl]amino]-3-(carboxymethylamino)-3-oxopropyl]sulfanyl-5,12-dihydroxyicosa-7,9,14-trienoic acid

Description: The molecule is a leukotriene that is (5S,7E,9E,12R,14Z)-5,12-dihydroxyicosa-7,9,14-trienoic acid to which a glutathionyl group is attached at position 6 via a sulfide linkage. It is a glutathione derivative, a leukotriene, an organic sulfide, a tricarboxylic acid and a secondary alcohol. It derives from a leukotriene C4. It is a conjugate acid of an 11,12-dihydro-(12R)-hydroxyleukotriene C4(2-).

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

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

InChI: InChI=1S/C30H49N3O10S/c1-2-3-4-5-6-8-12-21(34)13-9-7-10-15-25(24(35)14-11-16-27(37)38)44-20-23(29(41)32-19-28(39)40)33-26(36)18-17-22(31)30(42)43/h6-10,15,21-25,34-35H,2-5,11-14,16-20,31H2,1H3,(H,32,41)(H,33,36)(H,37,38)(H,39,40)(H,42,43)/b8-6-,9-7+,15-10+/t21-,22+,23+,24+,25-/m1/s1

Molecular Properties:
- Polar Surface Area: 262.0 Ų
- LogP: -0.3