Ketcher 08161716142D 1 1.00000 0.00000 0 36 35 0 1 0 999 V2000 12.4530 -6.9581 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 11.5865 -7.4583 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.7203 -6.9581 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.7203 -5.9577 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.8540 -7.4581 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 8.9876 -6.9581 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1214 -7.4581 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1214 -8.4586 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.2551 -6.9581 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 11.5865 -8.4587 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.7200 -8.9587 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 15.0551 -10.4593 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.1873 -9.9621 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.3191 -10.4593 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.7200 -9.9590 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.5863 -10.4593 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.4528 -9.9590 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.8537 -10.4593 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9875 -9.9590 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1193 -10.4565 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.9197 -9.9563 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.9165 -8.9558 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.7811 -8.4527 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.6491 -8.9500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.6524 -9.9503 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19.3880 -9.9502 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 20.2494 -10.4475 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 18.5202 -10.4475 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1160 -11.4566 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9804 -11.9597 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9769 -12.9601 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.8416 -13.4632 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.7097 -12.9661 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.5743 -13.4694 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19.3897 -8.9564 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.8537 -11.4597 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 5 6 1 0 0 0 6 7 1 0 0 0 7 8 2 0 0 0 7 9 1 0 0 0 2 10 1 0 0 0 10 11 1 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 15 16 1 0 0 0 16 17 2 0 0 0 17 14 1 0 0 0 15 18 1 0 0 0 18 19 1 0 0 0 19 20 1 0 0 0 12 21 2 0 0 0 21 22 1 0 0 0 22 23 1 0 0 0 23 24 2 0 0 0 24 25 1 0 0 0 26 27 1 0 0 0 26 28 1 0 0 0 28 25 1 0 0 0 20 29 2 0 0 0 29 30 1 0 0 0 30 31 1 0 0 0 31 32 2 0 0 0 32 33 1 0 0 0 33 34 1 0 0 0 26 35 2 0 0 0 18 36 1 1 0 0 15 11 1 6 0 0 M END > CHEBI:138206 > (13R)-S-cysteinylglycinyl-(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 cysteinylglycinyl group is attached at position 13R via a sulfide linkage. > 3 > MCTR2 > S-[(3Z,6Z,9S,10R,11E,13E,15Z,18Z)-21-carboxy-9-hydroxyhenicosa-3,6,11,13,15,18-hexaen-10-yl]-L-cysteinylglycine > C27H40N2O6S > 520.683 > 520.26071 > 0 > N[C@H](C(=O)NCC(=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/C27H40N2O6S/c1-2-3-4-5-11-14-17-23(30)24(36-21-22(28)27(35)29-20-26(33)34)18-15-12-9-7-6-8-10-13-16-19-25(31)32/h3-4,6-7,9-15,18,22-24,30H,2,5,8,16-17,19-21,28H2,1H3,(H,29,35)(H,31,32)(H,33,34)/b4-3-,7-6-,12-9+,13-10-,14-11-,18-15+/t22-,23-,24+/m0/s1 > CPBQPRBQBDLLLA-VZUSUAOUSA-N > 28337234 > 26881986; 27791009 $$$$