Ketcher 02231712242D 1 1.00000 0.00000 0 44 44 0 1 0 999 V2000 8.0920 -4.9591 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0879 -5.9682 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1329 -4.6503 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9595 -4.4543 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1452 -6.2769 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9595 -6.4648 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5446 -5.4679 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8200 -3.6996 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.8268 -5.9682 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.6985 -6.4648 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.5660 -5.9682 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.6985 -7.4700 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 12.4336 -6.4648 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.3053 -5.9682 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.1729 -6.4648 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.0445 -5.9682 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.8268 -4.9591 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.8302 -4.9591 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.6992 -4.4575 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.5683 -4.9591 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.4373 -4.4575 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.3062 -5.8491 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 14.3062 -4.9591 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.1753 -4.4575 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 12.1080 -10.2318 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 12.1080 -9.2285 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.2390 -8.7269 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.3700 -9.2285 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.5012 -8.7269 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.5012 -7.7235 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.6322 -9.2285 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.7632 -8.7269 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7632 -7.7235 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8943 -7.2218 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 6.8943 -9.2287 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8943 -10.2320 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.0253 -8.7270 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.1563 -9.2287 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2873 -8.7270 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2873 -7.7236 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.4184 -9.2287 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 12.9770 -8.7270 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.9770 -7.7235 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 13.8458 -9.2287 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 1 3 1 0 0 0 1 4 1 6 0 0 2 5 1 0 0 0 2 6 1 1 0 0 3 7 1 0 0 0 3 8 2 0 0 0 4 17 1 0 0 0 6 9 2 0 0 0 10 9 1 0 0 0 10 11 1 0 0 0 10 12 1 6 0 0 11 13 1 0 0 0 13 14 1 0 0 0 14 15 1 0 0 0 15 16 1 0 0 0 5 7 1 0 0 0 17 18 2 0 0 0 18 19 1 0 0 0 19 20 1 0 0 0 20 21 1 0 0 0 21 23 1 0 0 0 23 22 2 0 0 0 23 24 1 0 0 0 26 25 1 1 0 0 26 27 1 0 0 0 26 42 1 0 0 0 27 28 1 0 0 0 28 29 1 0 0 0 29 30 2 0 0 0 29 31 1 0 0 0 32 31 1 6 0 0 32 33 1 0 0 0 32 35 1 0 0 0 33 34 1 0 0 0 35 36 2 0 0 0 35 37 1 0 0 0 37 38 1 0 0 0 38 39 1 0 0 0 39 40 2 0 0 0 39 41 1 0 0 0 42 43 2 0 0 0 42 44 1 0 0 0 5 34 1 6 0 0 M CHG 4 24 -1 25 1 41 -1 44 -1 M END > CHEBI:133768 > (R)-PGA2-S-glutathione conjugate(2-) > A prostanoid anion obtained by deprotonation of the three carboxy groups and protonation of the glutamyl α-amino group of (R)-PGA2-S-glutathione conjugate; major species at pH 7.3. > 3 > prostaglandin A(2)-S-(R)-glutathione > (5Z,11alpha,13E,15S)-11-({(2R)-2-{[(4S)-4-azaniumyl-4-carboxylatobutanoyl]amino}-3-[(carboxylatomethyl)amino]-3-oxopropyl}sulfanyl)-15-hydroxy-9-oxoprosta-5,13-dien-1-oate > C30H45N3O10S > 639.760 > 639.28366 > -2 > [C@H]1([C@H]([C@@H](CC1=O)SC[C@H](NC(CC[C@H]([NH3+])C(=O)[O-])=O)C(=O)NCC(=O)[O-])/C=C/[C@H](CCCCC)O)C/C=C\CCCC(=O)[O-] > InChI=1S/C30H47N3O10S/c1-2-3-6-9-19(34)12-13-21-20(10-7-4-5-8-11-27(37)38)24(35)16-25(21)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)/p-2/b7-4-,13-12+/t19-,20+,21+,22-,23-,25+/m0/s1 > XUKIKVBUXFVHNV-PVBZBVPYSA-L > 9084911 $$$$