Mrv1652305221921292D 93 99 0 0 1 0 999 V2000 0.7294 -0.4466 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5269 1.3074 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.5662 5.6074 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.0379 6.2292 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9055 0.6018 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3895 0.1997 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9051 -0.2209 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3987 0.4304 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7223 -0.1081 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6955 1.7614 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3784 2.2244 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5297 0.8922 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.2349 3.4001 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7176 0.7470 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.5458 4.1642 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2895 2.4102 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9786 1.6460 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2782 2.2989 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9343 2.7844 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0934 0.4566 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -12.4974 9.3136 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.1129 6.6825 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -17.1288 10.1524 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -15.4690 7.9851 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4185 0.3176 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0332 0.6561 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4661 2.1537 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 5.8100 1.6682 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 0.9249 0.9689 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0297 1.7180 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3737 1.2325 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1221 2.6391 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -13.3146 9.4264 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 2.2812 0.3114 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -5.4176 3.2872 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8418 1.8632 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -16.6702 8.5674 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -14.5158 10.0087 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -13.7037 10.1539 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -8.4912 5.1541 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -17.4711 8.7651 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -16.0985 9.1623 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.6739 5.0413 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -14.6286 9.1915 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.8505 0.7690 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.8021 5.9183 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1858 1.3777 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7494 0.9421 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -18.0428 8.1703 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.1068 2.5230 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -7.3630 4.2771 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -17.7004 9.5576 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -16.3278 9.9548 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -16.2811 7.8399 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -15.3561 8.8024 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.6221 1.8134 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5903 3.2699 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0009 -0.4646 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.9113 3.9385 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -15.1106 10.5804 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -8.9975 4.5028 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.1676 5.6926 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.3568 0.1176 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -12.4614 10.1330 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -12.5805 11.7787 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -11.6981 11.0154 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -11.4821 7.6193 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -11.2564 9.2538 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -11.0053 7.2486 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -9.4769 7.8704 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -12.1865 8.5494 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -9.9302 6.7953 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -13.8863 8.8316 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -13.3438 10.8963 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -10.5520 8.3237 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -12.5209 10.9558 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 -11.3692 8.4365 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 -10.2411 7.5595 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 -3.1614 1.5331 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -0.0879 -0.3338 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6540 2.0084 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0903 2.4441 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1146 1.1244 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2274 2.5190 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5615 1.0873 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4024 3.4151 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -12.8430 10.1034 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8131 -0.3193 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2111 1.3314 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -14.2765 10.7982 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -14.0635 9.4115 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.9848 5.8054 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -15.3056 9.6630 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8 7 1 0 0 0 0 9 7 1 4 0 0 0 11 10 1 0 0 0 0 14 12 1 0 0 0 0 15 13 1 0 0 0 0 17 16 1 0 0 0 0 25 1 1 0 0 0 0 25 8 1 0 0 0 0 26 2 1 0 0 0 0 26 9 2 0 0 0 0 27 18 1 0 0 0 0 27 19 1 0 0 0 0 28 12 1 0 0 0 0 28 18 1 0 0 0 0 29 10 1 0 0 0 0 29 25 1 0 0 0 0 30 11 1 0 0 0 0 31 20 1 0 0 0 0 32 19 1 0 0 0 0 33 21 1 1 0 0 0 34 20 1 0 0 0 0 35 13 1 0 0 0 0 36 30 1 0 0 0 0 36 31 1 0 0 0 0 36 32 1 0 0 0 0 39 33 1 0 0 0 0 39 38 1 0 0 0 0 41 37 2 0 0 0 0 42 37 1 0 0 0 0 43 40 1 0 0 0 0 44 38 1 0 0 0 0 45 26 1 0 0 0 0 46 3 1 0 0 0 0 46 4 1 0 0 0 0 46 22 1 0 0 0 0 46 40 1 0 0 0 0 47 5 1 0 0 0 0 47 14 1 0 0 0 0 47 27 1 0 0 0 0 47 31 1 0 0 0 0 48 6 1 0 0 0 0 48 29 1 0 0 0 0 48 30 1 0 0 0 0 48 34 1 0 0 0 0 49 41 1 0 0 0 0 50 16 1 4 0 0 0 50 35 2 0 0 0 0 51 15 1 4 0 0 0 51 43 2 0 0 0 0 52 23 2 0 0 0 0 52 41 1 0 0 0 0 53 23 1 0 0 0 0 53 42 2 0 0 0 0 54 24 2 0 0 0 0 54 37 1 0 0 0 0 55 24 1 0 0 0 0 55 42 1 0 0 0 0 44 55 1 1 0 0 0 28 56 1 6 0 0 0 32 57 1 6 0 0 0 34 58 1 6 0 0 0 59 35 1 0 0 0 0 38 60 1 6 0 0 0 61 40 1 0 0 0 0 62 43 1 0 0 0 0 63 45 2 0 0 0 0 71 21 1 0 0 0 0 72 22 1 0 0 0 0 73 33 1 0 0 0 0 73 44 1 0 0 0 0 39 74 1 1 0 0 0 76 64 1 0 0 0 0 76 65 1 0 0 0 0 76 66 2 0 0 0 0 76 74 1 0 0 0 0 77 67 1 0 0 0 0 77 68 2 0 0 0 0 77 71 1 0 0 0 0 77 75 1 0 0 0 0 78 69 1 0 0 0 0 78 70 2 0 0 0 0 78 72 1 0 0 0 0 78 75 1 0 0 0 0 79 17 1 0 0 0 0 79 45 1 0 0 0 0 80 25 1 0 0 0 0 27 81 1 1 0 0 0 28 82 1 1 0 0 0 83 29 1 0 0 0 0 84 30 1 0 0 0 0 85 31 1 0 0 0 0 32 86 1 1 0 0 0 33 87 1 6 0 0 0 34 88 1 1 0 0 0 89 36 1 0 0 0 0 38 90 1 1 0 0 0 39 91 1 1 0 0 0 92 40 1 0 0 0 0 44 93 1 6 0 0 0 M END > FDB024136 > foodb > [H]C(C)(CCC=C(C)C(=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)[C@]1([H])OP(O)(O)=O)C1([H])CCC2([H])C3([H])[C@]([H])(O)C[C@]4([H])C[C@]([H])(O)CCC4(C)C3([H])C[C@]([H])(O)C12C > InChI=1S/C48H78N7O20P3S/c1-25(29-10-11-30-36-31(20-34(58)48(29,30)6)47(5)14-12-28(56)18-27(47)19-32(36)57)8-7-9-26(2)45(63)79-17-16-50-35(59)13-15-51-43(62)40(61)46(3,4)22-72-78(69,70)75-77(67,68)71-21-33-39(74-76(64,65)66)38(60)44(73-33)55-24-54-37-41(49)52-23-53-42(37)55/h9,23-25,27-34,36,38-40,44,56-58,60-61H,7-8,10-22H2,1-6H3,(H,50,59)(H,51,62)(H,67,68)(H,69,70)(H2,49,52,53)(H2,64,65,66)/t25?,27-,28+,29?,30?,31?,32+,33+,34-,36?,38+,39+,40?,44+,47?,48?/m0/s1 > QVDPWQVOSKJUES-CRIBCSIVSA-N > C48H78N7O20P3S > 1198.154 > 1197.423518197 > 22 > 157 > 118.11188433067578 > 0 > 12 > 0 > 0 > 4-({[({[(2R,3S,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-({2-methyl-6-[(5R,7S,9R,16S)-5,9,16-trihydroxy-2,15-dimethyltetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadecan-14-yl]hept-2-enoyl}sulfanyl)ethyl]-C-hydroxycarbonimidoyl}ethyl)butanimidic acid > 1.59 > -0.02398453777213567 > -3.39 > 1 > 7 > -4 > 1.8917100845950063 > 0.8202018683904795 > 4.161744879324091 > 431.30000000000007 > 286.0494 > 25 > 0 > 4.93e-01 g/l > 4-[({[(2R,3S,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-({2-methyl-6-[(5R,7S,9R,16S)-5,9,16-trihydroxy-2,15-dimethyltetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadecan-14-yl]hept-2-enoyl}sulfanyl)ethyl]-C-hydroxycarbonimidoyl}ethyl)butanimidic acid > 0 > FDB024136 > 3a,7a,12a-Trihydroxy-5b-cholest-24-enoyl-CoA $$$$