Mrv1652310011601222D 74 76 0 0 1 0 999 V2000 -2.0356 26.3559 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.2222 22.6434 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.5722 22.6434 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0356 25.5309 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3211 25.1184 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3211 24.2934 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6066 23.8809 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6066 23.0559 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1078 22.6434 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1078 21.8184 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8223 21.4059 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5368 21.8184 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2512 21.4059 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9657 21.8184 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6802 21.4059 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3946 21.8184 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1091 21.4059 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8236 21.8184 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5381 21.4059 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.5394 21.8184 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.2538 21.4059 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.3959 21.4059 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.6815 21.8184 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.5407 27.1809 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.3972 23.4684 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 20.7120 29.3612 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18.0714 30.0535 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.2551 27.5934 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 10.8249 21.4059 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2525 21.8184 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19.3771 30.3311 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18.5608 27.8709 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 18.0088 27.2578 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.3972 21.8184 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 20.1308 30.6666 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19.2909 29.5106 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.6828 21.4059 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18.1483 28.5854 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 14.3972 22.6434 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 20.2170 31.4871 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 10.1104 21.8184 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 12.9683 21.8184 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 20.7982 30.1817 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 19.9583 29.0256 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 18.6234 30.6666 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 18.4839 29.3390 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 10.8249 20.5809 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.2525 22.6434 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 19.3813 27.7847 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 15.1117 21.4059 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 13.6828 20.5809 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 17.0152 26.5119 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 18.1193 25.2857 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 16.9541 25.3468 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 16.2387 25.2289 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 15.4137 26.6578 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 15.9367 24.7059 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 14.2867 24.7059 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 16.5407 26.3559 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 15.1117 23.8809 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 17.3414 28.4138 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 18.1803 26.4508 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 15.1117 25.5309 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 17.5672 25.8988 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 15.8262 25.9434 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 15.1117 24.7059 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 7.9670 21.4059 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 0.8223 23.0559 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6066 21.4059 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 17.2983 26.7695 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 18.8565 27.1007 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 17.8373 28.0648 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 13.6828 22.2309 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 18.9722 28.6285 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4 1 1 0 0 0 0 5 4 1 0 0 0 0 6 5 1 0 0 0 0 7 6 1 0 0 0 0 8 7 1 0 0 0 0 9 8 1 0 0 0 0 10 9 2 0 0 0 0 11 10 1 0 0 0 0 12 11 1 0 0 0 0 13 12 1 0 0 0 0 14 13 1 0 0 0 0 15 14 1 0 0 0 0 16 15 1 0 0 0 0 17 16 1 0 0 0 0 18 17 1 0 0 0 0 19 18 1 0 0 0 0 21 20 1 0 0 0 0 23 22 1 0 0 0 0 28 24 1 1 0 0 0 29 20 1 0 0 0 0 30 19 1 0 0 0 0 33 28 1 0 0 0 0 33 32 1 0 0 0 0 35 31 2 0 0 0 0 36 31 1 0 0 0 0 37 34 1 0 0 0 0 38 32 1 0 0 0 0 39 2 1 0 0 0 0 39 3 1 0 0 0 0 39 25 1 0 0 0 0 39 34 1 0 0 0 0 40 35 1 0 0 0 0 41 22 1 4 0 0 0 41 29 2 0 0 0 0 42 21 1 4 0 0 0 42 37 2 0 0 0 0 43 26 2 0 0 0 0 43 35 1 0 0 0 0 44 26 1 0 0 0 0 44 36 2 0 0 0 0 45 27 2 0 0 0 0 45 31 1 0 0 0 0 46 27 1 0 0 0 0 46 36 1 0 0 0 0 38 46 1 1 0 0 0 47 29 1 0 0 0 0 48 30 2 0 0 0 0 32 49 1 6 0 0 0 34 50 1 6 0 0 0 51 37 1 0 0 0 0 59 24 1 0 0 0 0 60 25 1 0 0 0 0 61 28 1 0 0 0 0 61 38 1 0 0 0 0 62 33 1 0 0 0 0 64 52 1 0 0 0 0 64 53 1 0 0 0 0 64 54 2 0 0 0 0 64 62 1 0 0 0 0 65 55 1 0 0 0 0 65 56 2 0 0 0 0 65 59 1 0 0 0 0 65 63 1 0 0 0 0 66 57 1 0 0 0 0 66 58 2 0 0 0 0 66 60 1 0 0 0 0 66 63 1 0 0 0 0 67 23 1 0 0 0 0 67 30 1 0 0 0 0 68 9 1 0 0 0 0 69 10 1 0 0 0 0 28 70 1 6 0 0 0 32 71 1 1 0 0 0 72 33 1 0 0 0 0 34 73 1 6 0 0 0 38 74 1 6 0 0 0 M END > BMDB0006521 > bmdb > [H]\C(CCCCCC)=C(\[H])CCCCCCCCCC(=O)SCCN=C(O)CCN=C(O)[C@]([H])(O)C(C)(C)COP(O)(=O)OP(O)(=O)OC[C@@]1([H])O[C@@]([H])(N2C=NC3=C(N)N=CN=C23)[C@]([H])(O)C1([H])OP(O)(O)=O > InChI=1S/C39H68N7O17P3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-30(48)67-23-22-41-29(47)20-21-42-37(51)34(50)39(2,3)25-60-66(57,58)63-65(55,56)59-24-28-33(62-64(52,53)54)32(49)38(61-28)46-27-45-31-35(40)43-26-44-36(31)46/h9-10,26-28,32-34,38,49-50H,4-8,11-25H2,1-3H3,(H,41,47)(H,42,51)(H,55,56)(H,57,58)(H2,40,43,44)(H2,52,53,54)/b10-9+/t28-,32-,33?,34+,38-/m1/s1 > HEJOXXLSCAQQGQ-HKTARMKMSA-N > C39H68N7O17P3S > 1031.99 > 1031.360525926 > 19 > 135 > 104.1488967223261 > 0 > 9 > 0 > 0 > (2R)-4-({[({[(2R,4R,5R)-5-(6-amino-9H-purin-9-yl)-4-hydroxy-3-(phosphonooxy)oxolan-2-yl]methoxy}(hydroxy)phosphoryl)oxy](hydroxy)phosphoryl}oxy)-2-hydroxy-3,3-dimethyl-N-[2-({2-[(11E)-octadec-11-enoylsulfanyl]ethyl}-C-hydroxycarbonimidoyl)ethyl]butanimidic acid > 3.17 > 1.387795759639569 > -3.26 > 1 > 3 > -4 > 1.8864429258961048 > 0.819156882648989 > 6.4312931947409675 > 370.61000000000007 > 248.0099000000001 > 35 > 0 > 5.69e-01 g/l > (2R)-4-[({[(2R,4R,5R)-5-(6-aminopurin-9-yl)-4-hydroxy-3-(phosphonooxy)oxolan-2-yl]methoxy(hydroxy)phosphoryl}oxy(hydroxy)phosphoryl)oxy]-2-hydroxy-3,3-dimethyl-N-[2-({2-[(11E)-octadec-11-enoylsulfanyl]ethyl}-C-hydroxycarbonimidoyl)ethyl]butanimidic acid > 0 > BMDB0006521 > cis-Vaccenoyl CoA > 11-octadecenoyl CoA; 11-octadecenoyl Coenzyme A; cis-Vaccenoyl CoA; cis-Vaccenoyl Coenzyme A; cis-Vaccenoyl-coa; cis-vaccenoyl-coenzyme; cis-Vaccenoyl-coenzyme A; R-11-octadecenoate; R-11-octadecenoate CoA; R-11-octadecenoate Coenzyme A; R-11-octadecenoic acid; R-11-octadecenoyl CoA; R-11-octadecenoyl Coenzyme A; Vaccenoyl CoA; Vaccenoyl Coenzyme A; Vaccenoyl-coa; vaccenoyl-coenzyme; Vaccenoyl-coenzyme A; Vaccenyl coenzyme A $$$$