Molecule ID: 11954069

IUPAC Name: (2S)-2-amino-5-[[(2R)-1-(carboxymethylamino)-3-[(7-hydroxy-7,8-dihydrobenzo[a]pyren-8-yl)sulfanyl]-1-oxopropan-2-yl]amino]-5-oxopentanoic acid

Description: The molecule is a glutathione derivative in which the hydrogen of the side-chain thiol function of glutathione is substituted by a 7-hydroxy-7,8-dihydrobenzo[pqr]tetraphen-8-yl group. It has a role as a mouse metabolite. It derives from a hydride of a benzo[a]pyrene.

SMILES: N[C@@H](CCC(O)=N[C@@H](CSC1C=Cc2c(cc3ccc4cccc5ccc2c3c45)C1O)C(O)=NCC(=O)O)C(=O)O

SELFIES: [N][C@@H1][Branch2][Branch1][N][C][C][C][Branch1][C][O][=N][C@@H1][Branch2][Ring2][=Branch1][C][S][C][C][=C][C][=C][Branch2][Ring1][#Branch1][C][=C][C][=C][C][=C][C][=C][C][=C][C][=C][Ring1][=C][C][Ring1][N][=C][Ring1][#Branch2][Ring1][=Branch1][C][Ring2][Ring1][Ring2][O][C][Branch1][C][O][=N][C][C][=Branch1][C][=O][O][C][=Branch1][C][=O][O]

InChI: InChI=1S/C30H29N3O7S/c31-21(30(39)40)9-11-24(34)33-22(29(38)32-13-25(35)36)14-41-23-10-8-18-19-7-6-16-3-1-2-15-4-5-17(27(19)26(15)16)12-20(18)28(23)37/h1-8,10,12,21-23,28,37H,9,11,13-14,31H2,(H,32,38)(H,33,34)(H,35,36)(H,39,40)/t21-,22-,23?,28?/m0/s1

Molecular Properties:
- Polar Surface Area: 204.0 Ų
- LogP: 0.2