Mrv0541 08091208222D 66 69 0 0 0 0 999 V2000 -0.9177 -6.3028 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3085 -7.4069 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4508 -10.2634 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8988 -9.6503 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4930 -12.4457 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0450 -13.0588 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0992 -1.0091 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1387 -2.0486 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6129 2.9539 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2474 -6.2418 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 0.8838 -1.2640 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 0.0992 -0.1841 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 0.0609 2.3408 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.1959 -11.0480 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 -0.7596 2.4271 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.0951 1.6734 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.8566 -7.4680 0.0000 C 0 0 0 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 -0.6017 -8.2526 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 -0.4820 1.1213 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.3046 -6.8549 0.0000 C 0 0 0 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 -1.7479 -11.6611 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.1537 -8.8657 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 -0.3889 -11.2195 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 -1.1721 3.1415 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.9021 1.5019 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.6636 -7.2964 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.2053 -8.4241 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 1.4621 4.9647 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 0.2969 4.9037 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.5231 3.7996 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0570 -3.7013 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.6262 -3.1914 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0686 -4.2920 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.1576 -5.3961 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3580 3.7385 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.5867 -2.6617 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0075 -5.4571 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.3687 -0.5966 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.5683 0.3009 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.2324 1.5338 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0966 -4.2310 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.9100 4.3516 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 0.8416 -3.4463 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 0.5445 -4.8441 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 -1.7901 -13.8434 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 0.3004 -1.8474 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6359 -0.5586 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4803 2.9635 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8371 2.7559 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5740 3.2309 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6143 2.3145 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0497 -7.6395 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8371 0.2900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3004 0.6542 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2522 0.8257 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4 3 1 0 0 0 0 6 5 1 0 0 0 0 13 7 1 0 0 0 0 13 8 1 6 0 0 0 14 7 1 0 0 0 0 15 9 1 1 0 0 0 16 3 1 0 0 0 0 18 15 1 0 0 0 0 19 18 1 0 0 0 0 21 17 1 0 0 0 0 22 17 1 0 0 0 0 23 20 1 0 0 0 0 24 14 1 0 0 0 0 25 19 1 0 0 0 0 26 1 1 0 0 0 0 26 2 1 0 0 0 0 26 10 1 0 0 0 0 26 20 1 0 0 0 0 27 21 2 0 0 0 0 28 5 1 4 0 0 0 28 16 2 0 0 0 0 29 4 1 4 0 0 0 29 23 2 0 0 0 0 30 11 2 0 0 0 0 30 21 1 0 0 0 0 31 11 1 0 0 0 0 31 22 1 0 0 0 0 32 12 2 0 0 0 0 32 17 1 0 0 0 0 33 12 1 0 0 0 0 33 22 1 0 0 0 0 24 33 1 6 0 0 0 34 16 1 0 0 0 0 18 35 1 6 0 0 0 19 36 1 6 0 0 0 37 20 1 0 0 0 0 38 23 1 0 0 0 0 46 9 1 0 0 0 0 47 8 1 0 0 0 0 48 10 1 0 0 0 0 49 13 1 0 0 0 0 49 24 1 0 0 0 0 14 50 1 1 0 0 0 25 50 1 1 0 0 0 51 15 1 0 0 0 0 51 25 1 0 0 0 0 53 39 1 0 0 0 0 53 40 1 0 0 0 0 53 41 2 0 0 0 0 53 46 1 0 0 0 0 54 42 1 0 0 0 0 54 43 2 0 0 0 0 54 47 1 0 0 0 0 54 52 1 0 0 0 0 55 44 1 0 0 0 0 55 45 2 0 0 0 0 55 48 1 0 0 0 0 55 52 1 0 0 0 0 56 6 1 0 0 0 0 13 57 1 1 0 0 0 14 58 1 6 0 0 0 15 59 1 6 0 0 0 60 17 1 0 0 0 0 18 61 1 1 0 0 0 19 62 1 1 0 0 0 63 20 1 0 0 0 0 64 22 1 0 0 0 0 24 65 1 1 0 0 0 25 66 1 6 0 0 0 M CHG 3 34 -1 38 -1 39 -1 M END > M2MDB001878 > M2MDB > [H]C(O)(C([O-])=NCCC([O-])=NCCS)C(C)(C)COP(O)(=O)OP(O)(=O)OC[C@]1([H])C[C@@]([H])(O[C@]2([H])O[C@]([H])(COP(O)([O-])=O)[C@@]([H])(O)[C@@]2([H])O)[C@@]([H])(O1)N1C=NC2([H])C(=N)N=CNC12[H] > InChI=1S/C26H46N7O19P3S/c1-26(2,20(37)23(38)29-4-3-16(34)28-5-6-56)10-48-55(44,45)52-54(42,43)47-8-13-7-14(24(49-13)33-12-32-17-21(27)30-11-31-22(17)33)50-25-19(36)18(35)15(51-25)9-46-53(39,40)41/h11-15,17-20,22,24-25,35-37,56H,3-10H2,1-2H3,(H,28,34)(H,29,38)(H,42,43)(H,44,45)(H2,27,30,31)(H2,39,40,41)/p-3/t13-,14+,15+,17?,18+,19+,20?,22?,24+,25+/m0/s1 > KZAGRNGHZHVHLU-NNJMUBGFSA-K > C26H43N7O19P3S > 882.641 > 882.154727455 > 22 > 77.09330148085186 > 0 > 9 > -3 > 0 > 4-({[({[(2S,4R,5R)-4-{[(2S,3R,4S,5R)-5-[(hydrogen phosphonatooxy)methyl]-3,4-dihydroxyoxolan-2-yl]oxy}-5-(6-imino-4,5,6,9-tetrahydro-3H-purin-9-yl)oxolan-2-yl]methoxy}(hydroxy)phosphoryl)oxy](hydroxy)phosphoryl}oxy)-2-hydroxy-3,3-dimethyl-N-{2-[(2-sulfanylethyl)carboximidato]ethyl}butanecarboximidate > -0.74 > -3.7434331490095287 > -2.17 > 1 > 4 > -3 > 1.9334296883896513 > 1.1334111958214579 > 5.005682262477851 > 394.9400000000001 > 217.6937000000001 > 21 > 0 > 6.36e+00 g/l > 4-[({[(2S,4R,5R)-4-{[(2S,3R,4S,5R)-5-[(hydrogen phosphonatooxy)methyl]-3,4-dihydroxyoxolan-2-yl]oxy}-5-(6-imino-4,5-dihydro-3H-purin-9-yl)oxolan-2-yl]methoxy(hydroxy)phosphoryl}oxy(hydroxy)phosphoryl)oxy]-2-hydroxy-3,3-dimethyl-N-{2-[(2-sulfanylethyl)carboximidato]ethyl}butanecarboximidate > 0 > ECMDB21483 > 2-5-Phosphoribosyl-3-dephospho-CoA $$$$