Mrv2104 05272302212D 31 30 0 0 0 0 999 V2000 7.9480 5.4138 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.6625 5.0013 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.3770 5.4138 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.0914 5.0013 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.8059 5.4138 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.5204 5.0013 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.5204 4.1763 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 12.2349 5.4138 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.2349 6.2388 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.5204 6.6513 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.5204 7.4763 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 12.9493 5.0013 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 13.6638 5.4138 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.3783 5.0013 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.0927 5.4138 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 15.8072 5.0013 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.8072 4.1763 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 16.5217 5.4138 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.2362 5.0013 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.9506 5.4138 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.9506 6.2388 0.0000 N 0 3 0 0 0 1 0 0 0 0 0 0 18.6651 5.0013 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19.3796 5.4138 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 18.6651 4.1763 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 14.3783 4.1763 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.6638 3.7638 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 15.0927 3.7638 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 15.0927 2.9388 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.8072 2.5263 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.5217 2.9388 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 15.8072 1.7013 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 6 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 8 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 16 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 0 0 0 0 22 23 2 0 0 0 0 22 24 1 0 0 0 0 14 25 1 0 0 0 0 25 26 2 0 0 0 0 25 27 1 0 0 0 0 27 28 1 0 0 0 0 28 29 1 0 0 0 0 29 30 2 0 0 0 0 29 31 1 0 0 0 0 M CHG 3 21 1 24 -1 31 -1 M RAD 1 21 2 M END > NP0339844 > NP-MRD > CCCCCC(O)C(CC=O)SCC(NC(=O)CCC([N+])C([O-])=O)C(=O)NCC([O-])=O > InChI=1/C19H31N3O8S/c1-2-3-4-5-14(24)15(8-9-23)31-11-13(18(28)21-10-17(26)27)22-16(25)7-6-12(20)19(29)30/h9,12-15,24H,2-8,10-11H2,1H3,(H,21,28)(H,22,25)(H,26,27)(H,29,30)/q+1/p-2 > VEBHIQDMOXSWEA-UHFFFAOYNA-L > C19H29N3O8S > 459.51 > 459.16808466 > 8 > 60 > 46.03099659700838 > 1 > 3 > -1 > 0 > [1-carboxylato-3-({1-[(carboxylatomethyl)carbamoyl]-2-[(4-hydroxy-1-oxononan-3-yl)sulfanyl]ethyl}carbamoyl)propyl]azaniumyl > -2.117051165209279 > 0 > 0 > -1 > 3.655585966889656 > 2.599895101642714 > -2.9726940303209197 > 198.82 > 132.66029999999995 > 18 > 1 > (1-carboxylato-3-{[1-(carboxylatomethylcarbamoyl)-2-[(4-hydroxy-1-oxononan-3-yl)sulfanyl]ethyl]carbamoyl}propyl)ammonio > 0 > NP0339844 > 4-hydroxy-2-nonenal-glutathione conjugate $$$$