Ketcher 03081816272D 1 1.00000 0.00000 0 45 44 0 1 0 999 V2000 12.1869 -9.6487 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.3192 -9.1515 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.4511 -9.6487 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8522 -9.1484 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.7184 -9.6487 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.5848 -9.1484 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9859 -9.6487 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1198 -9.1484 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2516 -9.6457 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.0515 -9.1457 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.0482 -8.1453 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.9128 -7.6422 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.7807 -8.1395 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.7840 -9.1397 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.5195 -9.1396 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.3808 -9.6369 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 15.6518 -9.6369 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2483 -10.6459 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1127 -11.1489 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1092 -12.1493 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9738 -12.6524 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8419 -12.1553 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.7063 -12.6585 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.5212 -8.1457 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.3870 -9.1427 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 4.3803 -11.1431 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.9853 -7.6422 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.9854 -6.6420 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1192 -6.1418 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2529 -6.6418 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3867 -6.1417 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3866 -5.1414 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.5204 -6.6420 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.5206 -7.6424 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6545 -8.1426 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7881 -7.6426 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.6545 -9.1428 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.7884 -9.6432 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7885 -10.6433 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6550 -11.1434 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.9225 -11.1436 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.8517 -6.1421 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8517 -5.1416 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.7179 -6.6422 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.3870 -8.1424 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 2 3 1 0 0 0 4 5 2 3 0 0 5 6 1 0 0 0 6 3 2 3 0 0 4 7 1 0 0 0 7 8 2 3 0 0 8 9 1 0 0 0 1 10 2 0 0 0 10 11 1 0 0 0 11 12 1 0 0 0 12 13 2 0 0 0 13 14 1 0 0 0 15 16 1 0 0 0 15 17 1 0 0 0 17 14 1 0 0 0 9 18 1 0 0 0 18 19 1 0 0 0 19 20 1 0 0 0 20 21 2 0 0 0 21 22 1 0 0 0 22 23 1 0 0 0 15 24 2 0 0 0 9 25 1 1 0 0 18 26 1 1 0 0 28 27 1 1 0 0 28 29 1 0 0 0 28 42 1 0 0 0 29 30 1 0 0 0 30 31 1 0 0 0 31 32 2 0 0 0 31 33 1 0 0 0 34 33 1 1 0 0 34 35 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 34 45 1 0 0 0 45 25 1 0 0 0 M END > CHEBI:140262 > 16(S)-glutathionyl-17(R)-hydroxy-(4Z,7Z,10,12,14,19Z)-docosahexaenoic acid > A docosanoid that is 17(R)-hydroxy-(4Z,7Z,10,12,14,19Z)-docosahexaenoic acid in which a glutathionyl group is attached at position 16S via a sulfide linkage. An intermediate of specialised proresolving mediators. > 3 > protectin conjugate in tissue regeneration 1; PCTR1; 16-glutathionyl-17-hydroxy-4Z,7Z,10,12,14,19Z-docosahexaenoic acid > L-gamma-glutamyl-S-[(3Z,6R,7S,15Z,18Z)-21-carboxy-6-hydroxyhenicosa-3,8,10,12,15,18-hexaen-7-yl]-L-cysteinylglycine > C32H47N3O9S > 649.798 > 649.30330 > 0 > C(\CC=CC=CC=C[C@@H]([C@@H](C/C=C\CC)O)SC[C@H](NC(CC[C@H](N)C(=O)O)=O)C(=O)NCC(=O)O)=C\C/C=C\CCC(O)=O > InChI=1S/C32H47N3O9S/c1-2-3-14-17-26(36)27(18-15-12-10-8-6-4-5-7-9-11-13-16-19-29(38)39)45-23-25(31(42)34-22-30(40)41)35-28(37)21-20-24(33)32(43)44/h3,5-8,10-15,18,24-27,36H,2,4,9,16-17,19-23,33H2,1H3,(H,34,42)(H,35,37)(H,38,39)(H,40,41)(H,43,44)/b7-5-,8-6?,12-10?,13-11-,14-3-,18-15?/t24-,25-,26+,27-/m0/s1 > RYALZZFZNGJXAF-AKGNYEKSSA-N > 25713027 $$$$