O-Carbamoyl-deacetylcephalosporin C

Properties Image MNX_ID MNXM5246 reference chebi:7678 formula C15H20N4O8S global charge 0 mol weight 416.412 InChIKey LSRDVUINCBDNAZ-JWKOBGCHSA-N InChI InChI=1S/C15H20N4O8S/c16-7(13(22)23)2-1-3-8(20)18-9-11(21)19-10(14(24)25)6(4-27-15(17)26)5-28-12(9)19/h7,9,12H,1-5,16H2,(H2,17,26)(H,18,20)(H,22,23)(H,24,25)/t7-,9-,12-/m1/s1 SMILES NC(=O)OCC1=C(C(=O)O)N2C(=O)[C@@H](NC(=O)CCC[C@@H](N)C(=O)O)[C@H]2SC1 MNX internals InChI (mnx) InChI=1/C15H20N4O8S/c16-7(13(22)23)2-1-3-8(20)18-9-11(21)19-10(14(24)25)6(4-27-15(17)26)5-28-12(9)19/h7,9,12H,1-5,16H2,(H2,17,26)(H,18,20)(H,22,23)(H,24,25)/t7-,9-,12-/m1/s1 SMILES (mnx) [CH2:1]([CH2:2][C@H:7]([C:13](=[O:22])[OH:23])[NH2:16])[CH2:3][C:8](=[N:18][C@@H:9]1[C:11](=[O:21])[N:19]2[C:10]([C:14](=[O:24])[OH:25])=[C:6]([CH2:4][O:27][C:15](=[NH:17])[OH:26])[CH2:5][S:28][C@H:12]12)[OH:20]

Parent-child relations graph

Occurences in reactions #reac in my sandbox 0 in MNXref (generic) 4 in models (compartimentalized) 0