Molecule ID: 122198238

IUPAC Name: (Z)-7-[(1R,2R,5R)-5-[(2R)-2-[[(4S)-4-amino-4-carboxybutanoyl]amino]-3-(carboxymethylamino)-3-oxopropyl]sulfanyl-2-[(E,3S)-3-hydroxyoct-1-enyl]-3-oxocyclopentyl]hept-5-enoic acid

Description: The molecule is a glutathione conjugate obtained by formal 1,4-addition of the thiol function of glutathione to the enone function of prostaglandin J2 (where the newly formed stereocentre at position 9 has R-configuration). It is a glutathione conjugate, an organic sulfide and a prostanoid. It derives from a prostaglandin J2. It is a conjugate acid of a (R)-PGJ2-S-glutathione conjugate(2-).

SMILES: CCCCC[C@H](O)/C=C/[C@H]1C(=O)C[C@@H](SC[C@H](N=C(O)CC[C@H](N)C(=O)O)C(O)=NCC(=O)O)[C@@H]1C/C=C\CCCC(=O)O

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

InChI: InChI=1S/C30H47N3O10S/c1-2-3-6-9-19(34)12-13-20-21(10-7-4-5-8-11-27(37)38)25(16-24(20)35)44-18-23(29(41)32-17-28(39)40)33-26(36)15-14-22(31)30(42)43/h4,7,12-13,19-23,25,34H,2-3,5-6,8-11,14-18,31H2,1H3,(H,32,41)(H,33,36)(H,37,38)(H,39,40)(H,42,43)/b7-4-,13-12+/t19-,20+,21+,22-,23-,25+/m0/s1

Molecular Properties:
- Polar Surface Area: 259.0 Ų
- LogP: -1.1