Structure #1 Mrv1652303052022592D 75 77 0 0 0 0 999 V2000 -4.8054 12.3461 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -5.4728 12.8310 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.0603 11.5615 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -6.1403 12.3461 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -5.8853 11.5615 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -4.5754 10.8940 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -11.5511 8.3051 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.8082 7.8926 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -12.2655 7.8926 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -12.9800 8.3051 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -13.6945 7.8926 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -12.2372 9.5426 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -12.9800 9.1301 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -12.2372 10.3676 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -13.6661 10.3676 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -12.9517 10.7802 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.5227 11.6052 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -12.6497 12.7321 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -12.2372 12.0177 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.8247 12.7321 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -12.9517 11.6052 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -13.6662 12.0177 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -10.8082 12.0177 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -9.1582 12.0177 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.5083 12.0177 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -9.9833 12.8427 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -9.9833 11.1927 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -8.3333 12.8427 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -8.3333 11.1927 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -9.9833 12.0177 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 -8.3333 12.0177 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 -6.9249 12.6010 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.3703 10.8940 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.1953 10.0690 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.5453 10.0690 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.3703 10.0690 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 -6.3703 9.2440 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.0208 12.6010 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.4076 12.0490 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6852 13.3547 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6932 12.4614 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4076 11.2240 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.8647 13.2685 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.9787 12.0490 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6931 10.8116 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9787 11.2241 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.2643 12.4616 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -10.0938 8.3051 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -9.3793 7.0676 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -9.3793 7.8926 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.6649 8.3051 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.9504 7.8926 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.2359 8.3051 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.5214 7.8926 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.8070 8.3051 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0925 7.8926 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3781 8.3051 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6636 7.8926 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9490 8.3051 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2346 7.8926 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2346 7.0676 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9490 6.6551 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6636 7.0676 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3780 6.6551 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0925 7.0676 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5202 8.3051 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8057 7.8926 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8057 7.0676 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5202 6.6551 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0912 8.3051 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6232 7.8926 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6232 7.0676 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0912 6.6551 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.8070 6.6551 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.5213 7.0676 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 38 1 1 0 0 0 2 1 1 0 0 0 0 3 1 1 0 0 0 0 4 2 1 0 0 0 0 5 3 1 0 0 0 0 3 6 1 6 0 0 0 4 32 1 1 0 0 0 5 4 1 0 0 0 0 5 33 1 6 0 0 0 9 7 1 0 0 0 0 7 8 1 0 0 0 0 8 48 1 0 0 0 0 10 9 1 0 0 0 0 13 10 1 0 0 0 0 10 11 2 0 0 0 0 12 14 1 0 0 0 0 13 12 1 0 0 0 0 16 14 1 0 0 0 0 16 15 2 0 0 0 0 16 21 1 0 0 0 0 19 17 1 0 0 0 0 17 23 1 0 0 0 0 19 18 1 0 0 0 0 21 19 1 0 0 0 0 19 20 1 0 0 0 0 21 22 1 6 0 0 0 23 30 1 0 0 0 0 30 24 1 0 0 0 0 24 31 1 0 0 0 0 31 25 1 0 0 0 0 32 25 1 0 0 0 0 30 26 2 0 0 0 0 30 27 1 0 0 0 0 31 28 2 0 0 0 0 31 29 1 0 0 0 0 33 36 1 0 0 0 0 36 34 1 0 0 0 0 36 35 1 0 0 0 0 36 37 2 0 0 0 0 39 38 1 0 0 0 0 40 38 1 0 0 0 0 41 39 2 0 0 0 0 42 39 1 0 0 0 0 43 40 2 0 0 0 0 44 41 1 0 0 0 0 43 41 1 0 0 0 0 45 42 2 0 0 0 0 46 44 2 0 0 0 0 47 44 1 0 0 0 0 46 45 1 0 0 0 0 48 50 1 0 0 0 0 50 49 2 0 0 0 0 50 51 1 0 0 0 0 51 52 2 0 0 0 0 52 53 1 0 0 0 0 53 54 1 0 0 0 0 54 55 1 0 0 0 0 55 56 1 0 0 0 0 56 57 1 0 0 0 0 57 58 1 0 0 0 0 58 59 1 0 0 0 0 59 60 1 0 0 0 0 61 62 1 0 0 0 0 62 63 1 0 0 0 0 63 64 1 0 0 0 0 64 65 1 0 0 0 0 60 66 1 0 0 0 0 66 67 1 0 0 0 0 68 69 1 0 0 0 0 69 61 1 0 0 0 0 67 70 1 0 0 0 0 70 71 1 0 0 0 0 71 72 1 0 0 0 0 72 73 1 0 0 0 0 73 68 1 0 0 0 0 65 74 1 0 0 0 0 74 75 1 0 0 0 0 M END > YMDB00467 > YMDB > CCCCCCCCCCCCCCCCCCCCCCC\C=C\C(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(O)(O)=O)N1C=NC2=C1N=CN=C2N > InChI=1S/C47H84N7O17P3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-27-38(56)75-31-30-49-37(55)28-29-50-45(59)42(58)47(2,3)33-68-74(65,66)71-73(63,64)67-32-36-41(70-72(60,61)62)40(57)46(69-36)54-35-53-39-43(48)51-34-52-44(39)54/h26-27,34-36,40-42,46,57-58H,4-25,28-33H2,1-3H3,(H,49,55)(H,50,59)(H,63,64)(H,65,66)(H2,48,51,52)(H2,60,61,62)/b27-26+/t36-,40-,41-,42+,46-/m1/s1 > GGUUXBBWTGIIGE-KESUDTCVSA-N > C47H84N7O17P3S > 1144.193 > 1143.485724523 > 17 > 159 > 122.33410985987254 > 0 > 9 > 0 > 0 > {[(2R,3S,4R,5R)-5-(6-amino-9H-purin-9-yl)-2-({[({[(3R)-3-{[2-({2-[(2E)-hexacos-2-enoylsulfanyl]ethyl}carbamoyl)ethyl]carbamoyl}-3-hydroxy-2,2-dimethylpropoxy](hydroxy)phosphoryl}oxy)(hydroxy)phosphoryl]oxy}methyl)-4-hydroxyoxolan-3-yl]oxy}phosphonic acid > 4.90 > 5.275152851852041 > -4.62 > 1 > 3 > -4 > 1.9001207347761846 > 0.8209787813398228 > 4.006053268556904 > 363.6299999999999 > 283.7512 > 43 > 0 > 2.75e-02 g/l > (E)-2-hexacosenoyl-coa > 0 > YMDB00467 > trans-hexacos-2-enoyl-CoA > (2E)-hexacos-2-enoyl-CoA; (E)-2-hexacosenoyl-CoA; (E)-hexacos-2-enoyl-CoA; trans-2-hexacosenoyl-coenzyme A; trans-hexacos-2-enoyl-CoA; trans-hexacos-2-enoyl-coenzyme A $$$$