Ketcher 08161716572D 1 1.00000 0.00000 0 32 31 0 1 0 999 V2000 12.4535 -6.9584 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 11.5870 -7.4586 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.7207 -6.9584 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.7207 -5.9579 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.8544 -7.4584 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 11.5870 -8.4590 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.7204 -8.9590 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 15.0557 -10.4597 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.1879 -9.9625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.3196 -10.4597 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.7204 -9.9594 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.5867 -10.4597 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.4533 -9.9594 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.8541 -10.4597 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9878 -9.9594 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1196 -10.4569 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.9203 -9.9567 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.9171 -8.9562 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.7817 -8.4530 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.6498 -8.9504 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.6531 -9.9506 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19.3888 -9.9506 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 20.2502 -10.4479 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 18.5210 -10.4479 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1163 -11.4571 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9808 -11.9601 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9772 -12.9606 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.8420 -13.4638 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.7101 -12.9666 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.5747 -13.4699 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19.3905 -8.9567 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.8541 -11.4601 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 1 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 5 1 0 0 0 2 6 1 0 0 0 6 7 1 0 0 0 8 9 1 0 0 0 9 10 2 0 0 0 11 12 1 0 0 0 12 13 2 0 0 0 13 10 1 0 0 0 11 14 1 0 0 0 14 15 1 0 0 0 15 16 1 0 0 0 8 17 2 0 0 0 17 18 1 0 0 0 18 19 1 0 0 0 19 20 2 0 0 0 20 21 1 0 0 0 22 23 1 0 0 0 22 24 1 0 0 0 24 21 1 0 0 0 16 25 2 0 0 0 25 26 1 0 0 0 26 27 1 0 0 0 27 28 2 0 0 0 28 29 1 0 0 0 29 30 1 0 0 0 22 31 2 0 0 0 14 32 1 1 0 0 11 7 1 6 0 0 M END > CHEBI:138209 > (13R)-S-cysteinyl-(14S)-hydroxy-(4Z,7Z,9E,11E,16Z,19Z)-docosahexaenoic acid > A docosanoid that is (14S)-hydroxy-(4Z,7Z,9E,11E,16Z,19Z)-docosahexaenoic acid in which a cysteinyl group is attached at position 13R via a sulfide linkage. > 3 > MCTR3 > (4Z,7Z,9E,11E,13R,14S,16Z,19Z)-13-{[(2R)-2-amino-2-carboxyethyl]sulfanyl}-14-hydroxydocosa-4,7,9,11,16,19-hexaenoic acid > C25H37NO5S > 463.632 > 463.23924 > 0 > N[C@H](C(=O)O)CS[C@H](/C=C/C=C/C=C\C/C=C\CCC(O)=O)[C@H](C/C=C\C/C=C\CC)O > InChI=1S/C25H37NO5S/c1-2-3-4-5-11-14-17-22(27)23(32-20-21(26)25(30)31)18-15-12-9-7-6-8-10-13-16-19-24(28)29/h3-4,6-7,9-15,18,21-23,27H,2,5,8,16-17,19-20,26H2,1H3,(H,28,29)(H,30,31)/b4-3-,7-6-,12-9+,13-10-,14-11-,18-15+/t21-,22-,23+/m0/s1 > GIIVKOKEBBFSDI-AIYHDIOKSA-N > 28337235 > 26881986; 27791009 $$$$