Marvin 07081311112D 52 51 0 0 0 0 999 V2000 -4.8755 -8.1966 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1629 -8.6050 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4503 -8.1925 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7378 -8.6008 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0252 -8.1883 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3126 -8.5966 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.6001 -8.1841 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1125 -8.5925 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8251 -8.1800 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5376 -8.5883 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2502 -8.1758 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9628 -8.5841 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6753 -8.1716 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3879 -8.5800 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1005 -8.1675 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8130 -8.5758 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5256 -8.1633 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2382 -8.5716 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 7.9508 -8.1591 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3108 -9.4217 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6019 -7.3590 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.2400 -9.3967 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.9555 -9.8077 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.9573 -10.6328 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.6690 -9.3936 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.9498 -7.3340 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 8.6638 -6.9207 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 8.6628 -6.0956 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.9477 -5.6838 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 7.9467 -4.8588 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.2338 -6.0973 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.6608 -4.4454 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.6598 -3.6203 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.3759 -4.8571 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5187 -5.6855 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8046 -6.0990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0897 -5.6873 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3756 -6.1007 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6605 -5.6890 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9465 -6.1024 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2315 -5.6907 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5174 -6.1041 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8024 -5.6924 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0884 -6.1058 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6267 -5.6941 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0893 -6.9309 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.6277 -4.8691 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3407 -6.1076 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0557 -5.6958 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7698 -6.1093 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4848 -5.6975 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1989 -6.1110 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6 7 1 0 0 0 0 26 27 1 0 0 0 0 13 14 1 0 0 0 0 27 28 1 0 0 0 0 3 4 1 0 0 0 0 29 28 1 0 0 0 0 14 15 1 0 0 0 0 29 30 1 1 0 0 0 7 8 1 0 0 0 0 29 31 1 0 0 0 0 15 16 1 0 0 0 0 30 32 1 0 0 0 0 32 33 2 0 0 0 0 16 17 2 0 0 0 0 32 34 1 0 0 0 0 8 9 1 0 0 0 0 31 35 2 0 0 0 0 17 18 1 0 0 0 0 35 36 1 0 0 0 0 4 5 2 0 0 0 0 36 37 1 0 0 0 0 18 19 1 6 0 0 0 37 38 1 0 0 0 0 9 10 1 0 0 0 0 38 39 1 0 0 0 0 6 20 1 0 0 0 0 39 40 1 0 0 0 0 2 3 1 0 0 0 0 40 41 1 0 0 0 0 7 21 2 0 0 0 0 41 42 1 0 0 0 0 10 11 1 0 0 0 0 42 43 1 0 0 0 0 18 22 1 0 0 0 0 43 44 1 0 0 0 0 5 6 1 0 0 0 0 44 45 1 0 0 0 0 22 23 1 0 0 0 0 44 46 2 0 0 0 0 11 12 1 0 0 0 0 45 47 1 0 0 0 0 23 24 2 0 0 0 0 45 48 1 0 0 0 0 1 2 2 0 0 0 0 48 49 2 0 0 0 0 23 25 1 0 0 0 0 49 50 1 0 0 0 0 12 13 1 0 0 0 0 50 51 1 0 0 0 0 19 26 1 0 0 0 0 51 52 2 0 0 0 0 M END > CHEBI:66512 > somocystinamide A > An organic disulfide that results from the dimerization of (10E,12R)-12-(acetylamino)-N-methyl-N-[(1E)-penta-1,4-dien-1-yl]-13-sulfanyltridec-10-enamide. Isolated from Lyngbya majuscula and Schizothrix, it exhibits antineoplastic acitivity. > 3 > (10E,12R,10'E,12'R)-13,13'-disulfanediylbis{12-(acetylamino)-N-methyl-N-[(1E)-penta-1,4-dien-1-yl]tridec-10-enamide} > C42H70N4O4S2 > 759.16000 > 758.48385 > 0 > CN(\C=C\CC=C)C(=O)CCCCCCCC\C=C\[C@H](CSSC[C@H](NC(C)=O)\C=C\CCCCCCCCC(=O)N(C)\C=C\CC=C)NC(C)=O > InChI=1S/C42H70N4O4S2/c1-7-9-27-33-45(5)41(49)31-25-21-17-13-11-15-19-23-29-39(43-37(3)47)35-51-52-36-40(44-38(4)48)30-24-20-16-12-14-18-22-26-32-42(50)46(6)34-28-10-8-2/h7-8,23-24,27-30,33-34,39-40H,1-2,9-22,25-26,31-32,35-36H2,3-6H3,(H,43,47)(H,44,48)/b29-23+,30-24+,33-27+,34-28+/t39-,40-/m1/s1 > UJORQZOJHPJQER-OVAGAFHPSA-N > 9110233 > 11922791; 18268346; 18788741 $$$$