deacetylcephalosporin C

Properties Image MNX_ID MNXM1081 reference chebi:58366 formula C14H18N3O7S global charge -1 mol weight 372.379 InChIKey XWCFYHBHOFBVIV-JWKOBGCHSA-M InChI InChI=1S/C14H19N3O7S/c15-7(13(21)22)2-1-3-8(19)16-9-11(20)17-10(14(23)24)6(4-18)5-25-12(9)17/h7,9,12,18H,1-5,15H2,(H,16,19)(H,21,22)(H,23,24)/p-1/t7-,9-,12-/m1/s1 SMILES [NH3+][C@H](CCCC(=O)N[C@@H]1C(=O)N2C(C(=O)[O-])=C(CO)CS[C@H]12)C(=O)[O-] MNX internals InChI (mnx) InChI=1/C14H19N3O7S/c15-7(13(21)22)2-1-3-8(19)16-9-11(20)17-10(14(23)24)6(4-18)5-25-12(9)17/h7,9,12,18H,1-5,15H2,(H,16,19)(H,21,22)(H,23,24)/t7-,9-,12-/m1/s1 SMILES (mnx) [CH2:1]([CH2:2][C@H:7]([C:13](=[O:21])[OH:22])[NH2:15])[CH2:3][C:8](=[N:16][C@@H:9]1[C:11](=[O:20])[N:17]2[C:10]([C:14](=[O:23])[OH:24])=[C:6]([CH2:4][OH:18])[CH2:5][S:25][C@H:12]12)[OH:19]

Parent-child relations graph

Occurences in reactions #reac in my sandbox 0 in MNXref (generic) 7 in models (compartimentalized) 1