8,9-dihydro-8-(S-glutathionyl)-9-hydroxyaflatoxin B1

Properties Image MNX_ID MNXM3887 reference chebi:2505 formula C27H29N3O13S global charge 0 mol weight 635.604 InChIKey LYDBAPNRLUDIAS-GPQHGYBDSA-N InChI InChI=1S/C27H29N3O13S/c1-40-13-6-14-19(22-18(13)9-2-4-12(31)17(9)25(39)42-22)20-21(35)27(43-26(20)41-14)44-8-11(23(36)29-7-16(33)34)30-15(32)5-3-10(28)24(37)38/h6,10-11,20-21,26-27,35H,2-5,7-8,28H2,1H3,(H,29,36)(H,30,32)(H,33,34)(H,37,38)/t10-,11-,20+,21+,26-,27-/m0/s1 SMILES COC1=C2C3=C(C(=O)CC3)C(=O)OC2=C2C(=C1)O[C@H]1O[C@@H](SC[C@H](NC(=O)CC[C@H](N)C(=O)O)C(=O)NCC(=O)O)[C@H](O)[C@@H]21 MNX internals InChI (mnx) InChI=1/C27H29N3O13S/c1-40-13-6-14-19(22-18(13)9-2-4-12(31)17(9)25(39)42-22)20-21(35)27(43-26(20)41-14)44-8-11(23(36)29-7-16(33)34)30-15(32)5-3-10(28)24(37)38/h6,10-11,20-21,26-27,35H,2-5,7-8,28H2,1H3,(H,29,36)(H,30,32)(H,33,34)(H,37,38)/t10-,11-,20+,21+,26-,27-/m0/s1 SMILES (mnx) [CH3:1][O:40][C:13]1=[C:18]2[C:9]3=[C:17]([C:12](=[O:31])[CH2:4][CH2:2]3)[C:25](=[O:39])[O:42][C:22]2=[C:19]2[C:14](=[CH:6]1)[O:41][C@@H:26]1[C@H:20]2[C@@H:21]([OH:35])[C@H:27]([S:44][CH2:8][C@@H:11]([C:23](=[N:29][CH2:7][C:16](=[O:33])[OH:34])[OH:36])[N:30]=[C:15]([CH2:5][CH2:3][C@@H:10]([C:24](=[O:37])[OH:38])[NH2:28])[OH:32])[O:43]1

Parent-child relations graph

Occurences in reactions #reac in my sandbox 0 in MNXref (generic) 0 in models (compartimentalized) 0