Mrv1652306162018502D 67 69 0 0 1 0 999 V2000 15.4557 -10.6872 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 14.7883 -10.2022 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 15.2008 -11.4718 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 14.1208 -10.6872 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 14.3758 -11.4718 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 15.6857 -12.1393 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.7100 -14.7282 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.4528 -15.1407 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.9955 -15.1407 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.2811 -14.7282 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5666 -15.1407 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.0239 -13.4907 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2811 -13.9032 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0239 -12.6657 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.5950 -12.6657 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.3094 -12.2531 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.7384 -11.4281 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6114 -10.3012 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0239 -11.0155 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.4364 -10.3012 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3094 -11.4281 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 6.5949 -11.0155 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.4528 -11.0155 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 11.1028 -11.0155 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 12.7528 -11.0155 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.2777 -10.1906 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.2777 -11.8406 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 11.9278 -10.1906 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 11.9278 -11.8406 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.2777 -11.0155 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 11.9278 -11.0155 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 13.3362 -10.4323 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.8908 -12.1393 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 13.0658 -12.9643 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 14.7158 -12.9643 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 13.8908 -12.9643 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 13.8908 -13.7893 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 16.2403 -10.4323 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 16.8535 -10.9843 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.5759 -9.6786 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.5679 -10.5718 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.8535 -11.8093 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 17.3964 -9.7648 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 18.2824 -10.9842 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.5680 -12.2217 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18.2824 -11.8092 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 18.9968 -10.5717 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 10.1672 -14.7282 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 10.8817 -15.9657 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.8817 -15.1407 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.5962 -14.7282 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.3107 -15.1407 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.0251 -14.7282 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.7396 -15.1407 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.4541 -14.7282 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.1686 -15.1407 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.8830 -14.7282 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.5975 -15.1407 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.4225 -15.1407 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18.1370 -14.7282 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18.8514 -15.1407 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19.5659 -14.7282 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 20.2804 -15.1407 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 20.9949 -14.7282 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 21.7093 -15.1407 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 22.4238 -14.7282 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 23.1383 -15.1407 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 1 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 2 0 0 0 0 59 60 1 0 0 0 0 60 61 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 65 66 1 0 0 0 0 66 67 1 0 0 0 0 M END > YMDB00539 > YMDB > CCCCCCCC\C=C/CCCCCCCC(=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/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/h11-12,26-28,32-34,38,49-50H,4-10,13-25H2,1-3H3,(H,41,47)(H,42,51)(H,55,56)(H,57,58)(H2,40,43,44)(H2,52,53,54)/b12-11-/t28-,32-,33-,34+,38-/m1/s1 > XDUHQPOXLUAVEE-BPMMELMSSA-N > C39H68N7O17P3S > 1031.98 > 1031.360524011 > 17 > 135 > 104.05213672385719 > 0 > 9 > 0 > 0 > {[(2R,3S,4R,5R)-5-(6-amino-9H-purin-9-yl)-4-hydroxy-2-({[hydroxy({hydroxy[(3R)-3-hydroxy-2,2-dimethyl-3-{[2-({2-[(9Z)-octadec-9-enoylsulfanyl]ethyl}carbamoyl)ethyl]carbamoyl}propoxy]phosphoryl}oxy)phosphoryl]oxy}methyl)oxolan-3-yl]oxy}phosphonic acid > 2.83 > 1.125525052185376 > -3.06 > 1 > 3 > -4 > 1.9001207347761846 > 0.8209787813398228 > 4.006053268556904 > 363.6299999999999 > 246.9665 > 35 > 0 > 9.03e-01 g/l > oleoyl-CoA > 0 > YMDB00539 > oleoyl-CoA > Oleoyl-Coa $$$$