Mrv0541 08131209002D 64 66 0 0 0 0 999 V2000 -1.7691 18.7951 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.2020 20.0326 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.5520 20.0326 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0546 19.2076 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3401 18.7951 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3744 19.2076 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0888 18.7951 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5191 19.2076 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.2335 18.7951 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3757 18.7951 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6612 19.2076 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5178 18.7951 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.5204 24.5701 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.3770 20.8576 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.6917 26.7504 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.0511 27.4427 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8033 19.2076 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 13.2348 24.9826 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 6.8046 18.7951 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2322 19.2076 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.3568 27.7202 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.5405 25.2601 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 13.9885 24.6470 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.3770 19.2076 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 16.1105 28.0558 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.2706 26.8998 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.6625 18.7951 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.1280 25.9746 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 10.3770 20.0326 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.1967 28.8763 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.0901 19.2076 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 8.9480 19.2076 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 16.7779 27.5709 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 15.9380 26.4148 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 14.6031 28.0558 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 14.4636 26.7282 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.8033 20.0326 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.8046 17.9701 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.2322 20.0326 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 15.3610 25.1739 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 11.0914 18.7951 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.6625 17.9701 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 12.9949 23.9011 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 14.0990 22.6749 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 12.9338 22.7360 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 12.2184 22.6181 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 11.3934 24.0470 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 11.9164 22.0951 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.2664 22.0951 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 12.5204 23.7451 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 11.0914 21.2701 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 13.3211 25.8030 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 14.1600 23.8400 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 11.0914 22.9201 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 13.5469 23.2880 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 11.8059 23.3326 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 11.0914 22.0951 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 3.9467 18.7951 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 1.8033 18.3826 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 13.5572 24.2231 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 14.8362 24.4899 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 13.5636 23.9398 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.6625 19.6201 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 14.9519 26.0177 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 9 8 1 0 0 0 0 11 10 1 0 0 0 0 17 7 1 0 0 0 0 17 12 1 0 0 0 0 18 13 1 1 0 0 0 19 8 1 0 0 0 0 20 12 1 0 0 0 0 23 18 1 0 0 0 0 23 22 1 0 0 0 0 25 21 2 0 0 0 0 26 21 1 0 0 0 0 27 24 1 0 0 0 0 28 22 1 0 0 0 0 29 2 1 0 0 0 0 29 3 1 0 0 0 0 29 14 1 0 0 0 0 29 24 1 0 0 0 0 30 25 1 0 0 0 0 31 10 1 4 0 0 0 31 19 2 0 0 0 0 32 9 1 4 0 0 0 32 27 2 0 0 0 0 33 15 2 0 0 0 0 33 25 1 0 0 0 0 34 15 1 0 0 0 0 34 26 2 0 0 0 0 35 16 2 0 0 0 0 35 21 1 0 0 0 0 36 16 1 0 0 0 0 36 26 1 0 0 0 0 28 36 1 1 0 0 0 17 37 1 1 0 0 0 38 19 1 0 0 0 0 39 20 2 0 0 0 0 22 40 1 6 0 0 0 24 41 1 6 0 0 0 42 27 1 0 0 0 0 50 13 1 0 0 0 0 51 14 1 0 0 0 0 52 18 1 0 0 0 0 52 28 1 0 0 0 0 53 23 1 0 0 0 0 55 43 1 0 0 0 0 55 44 1 0 0 0 0 55 45 2 0 0 0 0 55 53 1 0 0 0 0 56 46 1 0 0 0 0 56 47 2 0 0 0 0 56 50 1 0 0 0 0 56 54 1 0 0 0 0 57 48 1 0 0 0 0 57 49 2 0 0 0 0 57 51 1 0 0 0 0 57 54 1 0 0 0 0 58 11 1 0 0 0 0 58 20 1 0 0 0 0 17 59 1 1 0 0 0 18 60 1 6 0 0 0 22 61 1 1 0 0 0 62 23 1 0 0 0 0 24 63 1 6 0 0 0 28 64 1 6 0 0 0 M END > M2MDB000536 > M2MDB > [H][C@](O)(CCCCC)CC(=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)C1([H])OP(O)(O)=O > InChI=1S/C29H50N7O18P3S/c1-4-5-6-7-17(37)12-20(39)58-11-10-31-19(38)8-9-32-27(42)24(41)29(2,3)14-51-57(48,49)54-56(46,47)50-13-18-23(53-55(43,44)45)22(40)28(52-18)36-16-35-21-25(30)33-15-34-26(21)36/h15-18,22-24,28,37,40-41H,4-14H2,1-3H3,(H,31,38)(H,32,42)(H,46,47)(H,48,49)(H2,30,33,34)(H2,43,44,45)/t17-,18+,22+,23?,24-,28+/m0/s1 > ATVGTMKWKDUCMS-RPMKOLKISA-N > C29H50N7O18P3S > 909.73 > 909.214588057 > 20 > 83.38214605214534 > 0 > 10 > 0 > 0 > (2R)-4-({[({[(2R,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-N-{2-[(2-{[(3S)-3-hydroxyoctanoyl]sulfanyl}ethyl)-C-hydroxycarbonimidoyl]ethyl}-3,3-dimethylbutanimidic acid > 0.15 > -3.6436545232631974 > -2.22 > 1 > 3 > -3 > 1.8332595335606134 > 0.82516417254226 > 4.793132816119033 > 390.8400000000001 > 202.3988000000001 > 26 > 0 > 5.55e+00 g/l > (2R)-4-[({[(2R,4R,5R)-5-(6-aminopurin-9-yl)-4-hydroxy-3-(phosphonooxy)oxolan-2-yl]methoxy(hydroxy)phosphoryl}oxy(hydroxy)phosphoryl)oxy]-2-hydroxy-N-{2-[(2-{[(3S)-3-hydroxyoctanoyl]sulfanyl}ethyl)-C-hydroxycarbonimidoyl]ethyl}-3,3-dimethylbutanimidic acid > 0 > ECMDB03940 > (S)-Hydroxyoctanoyl-CoA $$$$