Mrv2104 05272302212D 22 21 0 0 0 0 999 V2000 6.7105 4.6993 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4250 4.2868 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1395 4.6993 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.8539 4.2868 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.5684 4.6993 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.2829 4.2868 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.2829 3.4618 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.9974 4.6993 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.9974 5.5243 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.2829 5.9368 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.2829 6.7618 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 11.7118 4.2868 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 12.4263 4.6993 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.1408 4.2868 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.1408 3.4618 0.0000 N 0 3 0 0 0 1 0 0 0 0 0 0 13.8552 4.6993 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.8552 5.5243 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 14.5697 4.2868 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 15.2842 4.6993 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.9987 4.2868 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.7131 4.6993 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 15.9987 3.4618 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 14 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 2 0 0 0 0 20 22 1 0 0 0 0 M CHG 2 15 1 22 -1 M RAD 1 15 2 M END > NP0339842 > NP-MRD > CCCCCC(O)C(CC=O)SCC([N+])C(=O)NCC([O-])=O > InChI=1/C14H24N2O5S/c1-2-3-4-5-11(18)12(6-7-17)22-9-10(15)14(21)16-8-13(19)20/h7,10-12,18H,2-6,8-9H2,1H3,(H,16,21)(H,19,20)/q+1/p-1 > XLGVEZUMGDAHMH-UHFFFAOYNA-M > C14H23N2O5S > 331.41 > 331.132768023 > 5 > 45 > 33.81604523305321 > 1 > 2 > 0 > 0 > {1-[(carboxylatomethyl)carbamoyl]-2-[(4-hydroxy-1-oxononan-3-yl)sulfanyl]ethyl}azaniumyl > -1.2273814628759445 > 0 > 0 > 0 > 12.303675374211174 > 3.5030351277419207 > -2.9749392488448327 > 129.59 > 93.73539999999998 > 13 > 1 > [1-(carboxylatomethylcarbamoyl)-2-[(4-hydroxy-1-oxononan-3-yl)sulfanyl]ethyl]ammonio > 0 > NP0339842 > 4-hydroxy-2-nonenal-[Cys-Gly] conjugate $$$$