Mrv1572004261618592D 73 76 0 0 1 0 999 V2000 -5.3564 17.3538 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.1918 18.7271 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5418 18.7271 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7433 16.8018 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9587 17.0567 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3456 16.5047 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2068 17.9021 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9213 17.4896 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5610 16.7596 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5076 17.4896 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7220 18.7226 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5290 18.8942 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5089 17.9021 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2234 17.4896 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3655 17.4896 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6510 17.9021 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.5102 23.2646 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.3668 19.5521 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.6815 25.4450 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.0410 26.1373 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6358 17.9021 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3895 17.5666 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.9415 18.1797 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.2247 23.6771 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 4.7945 17.4896 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2221 17.9021 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.3467 26.4148 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.5304 23.9547 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.9784 23.3416 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 8.3668 17.9021 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 14.1003 26.7504 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.2604 25.5944 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6523 17.4896 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.1179 24.6692 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 8.3668 18.7271 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.1866 27.5709 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.0800 17.9021 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.9379 17.9021 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 14.7678 26.2655 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 13.9279 25.1094 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 12.5930 26.7504 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 12.4535 25.4228 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.7620 18.0935 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.7945 16.6646 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.2221 18.7271 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 13.3509 23.8685 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.0813 17.4896 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.6523 16.6646 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.9848 22.5957 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 12.0888 21.3695 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.9237 21.4306 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.2082 21.3127 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.3832 22.7416 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.9063 20.7896 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.2563 20.7896 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.5102 22.4396 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.0813 19.9646 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 11.3109 24.4976 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 12.1499 22.5346 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.0813 21.6146 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 11.5368 21.9826 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 9.7957 22.0271 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 9.0813 20.7896 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 1.9366 17.4896 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -3.7872 17.8637 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5171 15.6977 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6790 17.0783 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1863 17.3531 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.2679 22.8533 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.8261 23.1845 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.8068 24.1486 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6523 18.3146 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.9418 24.7123 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 2 0 0 0 0 8 7 1 0 0 0 0 9 6 1 0 0 0 0 10 7 1 0 0 0 0 12 11 1 0 0 0 0 14 13 1 0 0 0 0 16 15 1 0 0 0 0 21 8 1 0 0 0 0 21 11 1 0 0 0 0 22 9 1 6 0 0 0 22 21 1 0 0 0 0 23 12 1 0 0 0 0 23 22 1 0 0 0 0 24 17 1 1 0 0 0 25 13 1 0 0 0 0 26 10 1 0 0 0 0 29 24 1 0 0 0 0 29 28 1 0 0 0 0 31 27 2 0 0 0 0 32 27 1 0 0 0 0 33 30 1 0 0 0 0 34 28 1 0 0 0 0 35 2 1 0 0 0 0 35 3 1 0 0 0 0 35 18 1 0 0 0 0 35 30 1 0 0 0 0 36 31 1 0 0 0 0 37 15 1 4 0 0 0 37 25 2 0 0 0 0 38 14 1 4 0 0 0 38 33 2 0 0 0 0 39 19 2 0 0 0 0 39 31 1 0 0 0 0 40 19 1 0 0 0 0 40 32 2 0 0 0 0 41 20 2 0 0 0 0 41 27 1 0 0 0 0 42 20 1 0 0 0 0 42 32 1 0 0 0 0 34 42 1 1 0 0 0 43 23 2 0 0 0 0 44 25 1 0 0 0 0 45 26 2 0 0 0 0 46 28 1 0 0 0 0 30 47 1 6 0 0 0 48 33 1 0 0 0 0 56 17 1 0 0 0 0 57 18 1 0 0 0 0 58 24 1 0 0 0 0 58 34 1 0 0 0 0 29 59 1 6 0 0 0 61 49 1 0 0 0 0 61 50 1 0 0 0 0 61 51 2 0 0 0 0 61 59 1 0 0 0 0 62 52 1 0 0 0 0 62 53 2 0 0 0 0 62 56 1 0 0 0 0 62 60 1 0 0 0 0 63 54 1 0 0 0 0 63 55 2 0 0 0 0 63 57 1 0 0 0 0 63 60 1 0 0 0 0 64 16 1 0 0 0 0 64 26 1 0 0 0 0 65 5 1 0 0 0 0 66 6 1 0 0 0 0 67 21 1 0 0 0 0 22 68 1 1 0 0 0 24 69 1 6 0 0 0 70 28 1 0 0 0 0 29 71 1 6 0 0 0 30 72 1 6 0 0 0 34 73 1 6 0 0 0 M END > CHEM039951 > chemdb > [H]\C(CC)=C(\[H])C[C@]1([H])C(=O)CCC1([H])CCCC(=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 > InChI=1S/C35H56N7O18P3S/c1-4-5-6-9-22-21(11-12-23(22)43)8-7-10-26(45)64-16-15-37-25(44)13-14-38-33(48)30(47)35(2,3)18-57-63(54,55)60-62(52,53)56-17-24-29(59-61(49,50)51)28(46)34(58-24)42-20-41-27-31(36)39-19-40-32(27)42/h5-6,19-22,24,28-30,34,46-47H,4,7-18H2,1-3H3,(H,37,44)(H,38,48)(H,52,53)(H,54,55)(H2,36,39,40)(H2,49,50,51)/b6-5+/t21?,22-,24+,28?,29-,30-,34+/m0/s1 > YYUZYSVPFVOYLB-QFVLMFTASA-N > C35H56N7O18P3S > 987.85 > 987.261540159 > 20 > 120 > 93.8465728221155 > 0 > 9 > 0 > 0 > (2R)-4-({[({[(2R,3R,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-({4-[(2S)-3-oxo-2-[(2E)-pent-2-en-1-yl]cyclopentyl]butanoyl}sulfanyl)ethyl]-C-hydroxycarbonimidoyl}ethyl)butanimidic acid > 1.37 > -0.7592889274470892 > -2.29 > 1 > 4 > -4 > 1.8950806940492484 > 0.8199649594943637 > 4.905161684149485 > 387.68000000000006 > 228.36620000000008 > 27 > 0 > 5.09e+00 g/l > (2R)-4-[({[(2R,3R,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-({4-[(2S)-3-oxo-2-[(2E)-pent-2-en-1-yl]cyclopentyl]butanoyl}sulfanyl)ethyl]-C-hydroxycarbonimidoyl}ethyl)butanimidic acid > 0 > OPC4-CoA $$$$