Mrv0541 08141218162D 72 74 0 0 0 0 999 V2000 1.1370 25.3221 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 21.2527 26.5596 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19.6027 26.5596 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8514 25.7346 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5659 25.3221 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2804 25.7346 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9948 25.3221 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7093 25.7346 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4238 25.3221 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1383 25.7346 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8527 25.3221 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5672 25.7346 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.2817 25.3221 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9961 25.7346 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7106 25.3221 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.4251 25.7346 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.1396 25.3221 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.8540 25.7346 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.5685 25.3221 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.5698 25.7346 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18.2843 25.3221 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.4264 25.3221 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.7119 25.7346 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 22.5711 31.0971 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 20.4277 27.3846 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 26.7424 33.2774 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 24.1018 33.9697 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 23.2856 31.5096 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 16.8553 25.3221 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.2830 25.7346 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 25.4075 34.2473 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 24.5913 31.7871 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 24.0392 31.1740 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 20.4277 25.7346 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 26.1612 34.5828 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 25.3213 33.4268 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19.7132 25.3221 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 24.1788 32.5016 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 20.4277 26.5596 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 26.2474 35.4033 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 16.1409 25.7346 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 18.9987 25.7346 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 26.8286 34.0979 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 25.9887 32.9419 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 24.6539 34.5828 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 24.5143 33.2553 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 16.8553 24.4971 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 13.2830 26.5596 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 25.4117 31.7009 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 21.1421 25.3221 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 19.7132 24.4971 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 23.0456 30.4281 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 24.1497 29.2019 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 22.9846 29.2630 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 22.2691 29.1451 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 21.4441 30.5740 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 21.9671 28.6221 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 20.3171 28.6221 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 22.5711 30.2721 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 21.1421 27.7971 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 23.3718 32.3301 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 24.2108 30.3670 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 21.1421 29.4471 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 23.5977 29.8150 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 21.8566 29.8596 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 21.1421 28.6221 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 13.9974 25.3221 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 23.6079 30.7502 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 24.8869 31.0169 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 23.6143 30.4668 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 19.7132 26.1471 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 25.0026 32.5448 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 1 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 2 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 19 30 1 4 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 50 34 1 0 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 33 62 1 6 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 28 68 1 6 0 0 0 32 69 1 1 0 0 0 33 70 1 1 0 0 0 71 34 1 0 0 0 0 38 72 1 6 0 0 0 M CHG 4 47 -1 51 -1 52 -1 53 -1 M END > M2MDB001668 > M2MDB > [H]C(O)(C([O-])=NCCC([O-])=NCCSC(=O)C=CCCCCCCCCCCCCCCC)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)[C@]1([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/h18-19,26-28,32-34,38,49-50H,4-17,20-25H2,1-3H3,(H,41,47)(H,42,51)(H,55,56)(H,57,58)(H2,40,43,44)(H2,52,53,54)/p-4/t28-,32-,33-,34?,38-/m1/s1 > NBCCUIHOHUKBMK-KBEKLFCESA-J > C39H64N7O17P3S > 1027.948 > 1027.329223883 > 19 > 103.11706972129417 > 0 > 5 > -4 > 0 > 4-({[({[(2R,3S,4R,5R)-5-(6-amino-9H-purin-9-yl)-4-hydroxy-3-(phosphonatooxy)oxolan-2-yl]methoxy}(hydroxy)phosphoryl)oxy](hydroxy)phosphoryl}oxy)-2-hydroxy-3,3-dimethyl-N-(2-{[2-(octadec-2-enoylsulfanyl)ethyl]carboximidato}ethyl)butanecarboximidate > 4.13 > 1.0058307813664709 > -3.77 > 1 > 3 > -3 > 1.8843022730328944 > 0.8206431018660485 > 4.930169600985834 > 381.9300000000001 > 266.8438000000001 > 35 > 0 > 1.84e-01 g/l > 4-[({[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-4-hydroxy-3-(phosphonatooxy)oxolan-2-yl]methoxy(hydroxy)phosphoryl}oxy(hydroxy)phosphoryl)oxy]-2-hydroxy-3,3-dimethyl-N-(2-{[2-(octadec-2-enoylsulfanyl)ethyl]carboximidato}ethyl)butanecarboximidate > 0 > ECMDB21260 > Octadecenoyl-CoA (N-C18:1CoA) $$$$