Marvin 01041116512D 26 27 0 0 1 0 999 V2000 11.8155 -5.0310 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 11.8155 -4.2046 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 12.5280 -5.4591 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.9893 -5.0310 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.9893 -4.2046 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 12.5280 -3.7916 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 13.2519 -5.0383 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.5205 -6.2853 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.4056 -5.6108 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.2748 -3.7921 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 13.2519 -4.2046 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.9645 -5.4478 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.8042 -6.6871 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 13.2330 -6.6986 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.5614 -4.1998 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.8498 -3.7888 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.5594 -5.0260 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.1325 -4.1964 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4209 -3.7854 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7074 -4.1931 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 5.9922 -3.7821 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7054 -5.0193 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 5.2786 -4.1934 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 5.9978 -2.9557 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 11.8155 -3.3822 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 14.6789 -5.0354 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 1 4 1 0 0 0 0 2 5 1 0 0 0 0 2 6 1 0 0 0 0 3 7 2 0 0 0 0 3 8 1 0 0 0 0 4 9 2 0 0 0 0 6 11 1 0 0 0 0 7 12 1 0 0 0 0 8 13 1 0 0 0 0 8 14 2 0 0 0 0 10 15 1 0 0 0 0 15 16 1 0 0 0 0 15 17 2 0 0 0 0 16 18 1 0 0 0 0 18 19 1 0 0 0 0 19 20 1 0 0 0 0 20 21 1 0 0 0 0 20 22 1 1 0 0 0 21 23 1 0 0 0 0 21 24 2 0 0 0 0 4 5 1 0 0 0 0 7 11 1 0 0 0 0 2 25 1 6 0 0 0 12 26 1 0 0 0 0 5 10 1 1 0 0 0 M CHG 3 13 -1 22 1 23 -1 M END > CHEBI:58366 > deacetylcephalosporin C(1-) > A cephalosporin carboxylic acid anion that is the conjugate base of deacetylcephalosporin C, arising from deprotonation of both carboxy groups and protonation of the amino group; major species at pH 7.3. > 3 > deacetylcephalosporin C anion; deacetylcephalosporin C > (6R,7R)-7-{[(5R)-5-azaniumyl-5-carboxylatopentanoyl]amino}-3-(hydroxymethyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate > C14H18N3O7S > 372.37400 > 372.08709 > -1 > [H][C@]12SCC(CO)=C(N1C(=O)[C@H]2NC(=O)CCC[C@@H]([NH3+])C([O-])=O)C([O-])=O > 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 > XWCFYHBHOFBVIV-JWKOBGCHSA-M $$$$