Mrv1652310011601212D 62 64 0 0 1 0 999 V2000 -5.2497 -0.8528 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9209 -2.3602 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -15.2012 -2.9208 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.1812 -1.5697 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.4275 -1.9052 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.2698 -2.2040 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -12.0234 -1.8684 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -14.1120 -2.5027 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5683 -1.4940 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8316 -1.9421 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3523 1.1104 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6538 1.5229 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0992 -1.0091 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -9.8486 -2.0546 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -13.4445 -2.0178 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9233 1.9354 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3687 -0.5966 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8838 -1.2640 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -6.3390 -1.2710 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 2.6378 2.3479 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9233 1.1104 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.0064 -1.7559 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8838 0.0709 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -15.6193 -1.8316 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5853 -1.6065 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -14.8657 -2.1672 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 2.6378 3.1729 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -10.6023 -1.7191 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -7.7601 -1.4203 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.3523 1.9354 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.6378 0.6979 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.1387 2.1904 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.1387 0.8555 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -9.7624 -2.8751 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -13.5308 -1.1973 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.1937 -0.5966 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.4252 -0.4505 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.9202 -2.5764 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -16.2868 -2.3165 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -15.7056 -1.0111 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -14.5301 -1.4135 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0264 -2.1097 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.1998 -3.2137 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0347 -3.2748 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.4743 -0.9759 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.5045 -2.3108 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.0749 -1.0390 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.7461 -2.5464 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.3220 -1.1584 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.1642 -1.4572 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0992 -0.1841 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.1387 -2.0486 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.6568 -2.1283 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.5867 -2.6617 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 -1.9894 -1.6433 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 -3.4105 -1.7927 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 -12.6909 -2.3533 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 0.2282 -1.8239 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7432 -1.3316 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6288 -0.4794 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2527 -2.0914 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6986 0.1999 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5 4 1 0 0 0 0 7 6 1 0 0 0 0 13 9 1 1 0 0 0 14 4 1 0 0 0 0 15 8 1 0 0 0 0 18 13 1 0 0 0 0 18 17 1 0 0 0 0 20 16 2 0 0 0 0 21 16 1 0 0 0 0 22 19 1 0 0 0 0 23 17 1 0 0 0 0 25 1 1 0 0 0 0 25 2 1 0 0 0 0 25 10 1 0 0 0 0 25 19 1 0 0 0 0 26 3 1 6 0 0 0 26 8 1 0 0 0 0 26 24 1 0 0 0 0 27 20 1 0 0 0 0 28 6 1 4 0 0 0 28 14 2 0 0 0 0 29 5 1 4 0 0 0 29 22 2 0 0 0 0 30 11 2 0 0 0 0 30 20 1 0 0 0 0 31 11 1 0 0 0 0 31 21 2 0 0 0 0 32 12 2 0 0 0 0 32 16 1 0 0 0 0 33 12 1 0 0 0 0 33 21 1 0 0 0 0 23 33 1 1 0 0 0 34 14 1 0 0 0 0 35 15 2 0 0 0 0 36 17 1 0 0 0 0 19 37 1 1 0 0 0 38 22 1 0 0 0 0 39 24 2 0 0 0 0 40 24 1 0 0 0 0 26 41 1 6 0 0 0 49 9 1 0 0 0 0 50 10 1 0 0 0 0 51 13 1 0 0 0 0 51 23 1 0 0 0 0 18 52 1 1 0 0 0 54 42 1 0 0 0 0 54 43 1 0 0 0 0 54 44 2 0 0 0 0 54 52 1 0 0 0 0 55 45 1 0 0 0 0 55 46 2 0 0 0 0 55 49 1 0 0 0 0 55 53 1 0 0 0 0 56 47 1 0 0 0 0 56 48 2 0 0 0 0 56 50 1 0 0 0 0 56 53 1 0 0 0 0 57 7 1 0 0 0 0 57 15 1 0 0 0 0 13 58 1 6 0 0 0 59 17 1 0 0 0 0 18 60 1 1 0 0 0 19 61 1 1 0 0 0 23 62 1 6 0 0 0 M END > BMDB0006345 > bmdb > [H][C@](O)(C(O)=NCCC(O)=NCCSC(=O)C[C@](C)(O)C(O)=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/C26H42N7O20P3S/c1-25(2,19(37)22(38)29-5-4-14(34)28-6-7-57-15(35)8-26(3,41)24(39)40)10-50-56(47,48)53-55(45,46)49-9-13-18(52-54(42,43)44)17(36)23(51-13)33-12-32-16-20(27)30-11-31-21(16)33/h11-13,17-19,23,36-37,41H,4-10H2,1-3H3,(H,28,34)(H,29,38)(H,39,40)(H,45,46)(H,47,48)(H2,27,30,31)(H2,42,43,44)/t13-,17?,18-,19+,23-,26+/m1/s1 > XYGOWHUIVNMEIA-HTKWINJRSA-N > C26H42N7O20P3S > 897.63 > 897.141818948 > 22 > 99 > 78.6962177936777 > 0 > 11 > 0 > 0 > (2S)-4-({2-[(3-{[(2R)-4-({[({[(2R,3S,5R)-5-(6-amino-9H-purin-9-yl)-4-hydroxy-3-(phosphonooxy)oxolan-2-yl]methoxy}(hydroxy)phosphoryl)oxy](hydroxy)phosphoryl}oxy)-1,2-dihydroxy-3,3-dimethylbutylidene]amino}-1-hydroxypropylidene)amino]ethyl}sulfanyl)-2-hydroxy-2-methyl-4-oxobutanoic acid > -0.45 > -4.705670670245409 > -2.18 > 1 > 3 > -5 > 1.8754468325480667 > 0.8181134574402269 > 4.209074197605113 > 428.1400000000001 > 190.19620000000012 > 23 > 0 > 5.94e+00 g/l > (2S)-4-({2-[(3-{[(2R)-4-[({[(2R,3S,5R)-5-(6-aminopurin-9-yl)-4-hydroxy-3-(phosphonooxy)oxolan-2-yl]methoxy(hydroxy)phosphoryl}oxy(hydroxy)phosphoryl)oxy]-1,2-dihydroxy-3,3-dimethylbutylidene]amino}-1-hydroxypropylidene)amino]ethyl}sulfanyl)-2-hydroxy-2-methyl-4-oxobutanoic acid > 0 > BMDB0006345 > L-Citramalyl-CoA > (3S)-Citramalyl-CoA; (3S)-Citramalyl-Coenzyme A $$$$