Ketcher 02231715232D 1 1.00000 0.00000 0 44 44 0 1 0 999 V2000 10.8423 -0.4748 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 10.8423 -1.4776 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.9738 -1.9789 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.1053 -1.4776 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.2371 -1.9789 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.2371 -2.9817 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.3686 -1.4776 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.5003 -1.9789 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5003 -2.9817 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6319 -1.4773 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6319 -0.4746 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.7635 -1.9787 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.8951 -1.4773 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0266 -1.9787 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0266 -2.9815 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.1584 -1.4773 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 11.7107 -1.9787 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.7107 -2.9817 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 12.5790 -1.4773 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.6318 -3.4831 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 5.6318 -4.4858 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5903 -4.7943 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5862 -5.8028 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4572 -4.2898 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6442 -6.1113 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4572 -6.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0441 -5.3028 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.3240 -5.8028 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.1952 -6.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.0622 -5.8028 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.1952 -7.3035 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.9291 -6.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.8004 -5.8028 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.6673 -6.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.5384 -5.8028 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.3240 -4.7943 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.3268 -4.7943 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.1952 -4.2929 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.0638 -4.7943 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.9322 -4.2929 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.8005 -5.6837 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 12.8005 -4.7943 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.6690 -4.2929 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.3402 -7.0669 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 6 0 0 2 3 1 0 0 0 2 17 1 0 0 0 3 4 1 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 5 7 1 0 0 0 8 7 1 1 0 0 8 9 1 0 0 0 8 10 1 0 0 0 10 11 2 0 0 0 10 12 1 0 0 0 12 13 1 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 14 16 1 0 0 0 17 18 2 0 0 0 17 19 1 0 0 0 9 20 1 0 0 0 21 20 1 1 0 0 22 23 1 0 0 0 22 21 1 0 0 0 22 24 1 6 0 0 23 25 1 0 0 0 23 26 1 1 0 0 21 27 1 0 0 0 24 36 1 0 0 0 26 28 2 0 0 0 29 28 1 0 0 0 29 30 1 0 0 0 29 31 1 6 0 0 30 32 1 0 0 0 32 33 1 0 0 0 33 34 1 0 0 0 34 35 1 0 0 0 25 27 1 0 0 0 36 37 2 0 0 0 37 38 1 0 0 0 38 39 1 0 0 0 39 40 1 0 0 0 40 42 1 0 0 0 42 41 2 0 0 0 42 43 1 0 0 0 25 44 2 0 0 0 M END > CHEBI:136110 > (R)-PGJ2-S-glutathione conjugate > A glutathione conjugate obtained by formal 1,4-addition of the thiol function of glutathione to the enone function of prostaglandin J2 (where the newly formed stereocentre at position 9 has R-configuration). > 3 > S-(PGJ2)-glutathione; (R)-prostaglandin J2-S-glutathione conjugate; (R)-PGJ2-GSH conjugate; (R)-GSH-PGJ2 conjugate > L-gamma-glutamyl-S-[(5Z,9beta,13E,15S)-1,15-dihydroxy-1,11-dioxoprosta-5,13-dien-9-yl]-L-cysteinylglycine > C30H47N3O10S > 641.776 > 641.29822 > 0 > N[C@@H](CCC(=O)N[C@@H](CS[C@H]1[C@@H]([C@H](C(C1)=O)/C=C/[C@H](CCCCC)O)C/C=C\CCCC(=O)O)C(=O)NCC(=O)O)C(=O)O > InChI=1S/C30H47N3O10S/c1-2-3-6-9-19(34)12-13-20-21(10-7-4-5-8-11-27(37)38)25(16-24(20)35)44-18-23(29(41)32-17-28(39)40)33-26(36)15-14-22(31)30(42)43/h4,7,12-13,19-23,25,34H,2-3,5-6,8-11,14-18,31H2,1H3,(H,32,41)(H,33,36)(H,37,38)(H,39,40)(H,42,43)/b7-4-,13-12+/t19-,20+,21+,22-,23-,25+/m0/s1 > RJCPXHXLCWWGHO-PVBZBVPYSA-N > 8964341 > 9084911 $$$$