Mrv1652306222023432D 60 62 0 0 1 0 999 V2000 0.7578 19.2703 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4078 19.2703 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0130 14.7328 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2985 14.3203 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0117 15.9703 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0117 16.7953 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4406 14.3203 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1551 14.7328 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5607 23.8078 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5828 20.0953 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5345 26.3301 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8138 23.6971 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2751 24.2203 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 3.7262 15.5578 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.7275 14.3203 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5841 14.7328 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7070 24.6891 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1683 25.2123 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.3614 25.0407 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 1.5828 18.4453 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3745 25.1740 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9533 25.0247 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2972 18.0328 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5808 24.4978 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 1.5828 19.2703 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.1281 24.8385 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.7262 14.7328 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.2972 17.2078 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.2882 25.9945 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.8671 25.8451 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.6208 23.8686 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.4013 24.4116 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.4406 15.9703 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.4419 14.7328 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.7275 13.4953 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.5841 15.5578 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.5039 25.9659 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8683 18.0328 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.0117 18.4453 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.2186 24.5532 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.2913 26.1225 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8210 25.0829 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.2587 21.8558 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.5663 23.2847 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0433 21.3328 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.6933 21.3328 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.5607 22.9828 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8683 20.5078 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.0288 23.8847 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7483 25.5928 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8683 22.1578 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0364 25.3378 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 0.1538 22.5703 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 0.8683 21.3328 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 5.8696 14.3203 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -0.5832 24.6696 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6491 25.8534 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9745 24.4887 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2972 18.8578 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0302 25.1897 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 8 7 1 0 0 0 0 13 9 1 1 0 0 0 14 5 1 0 0 0 0 15 3 1 0 0 0 0 16 4 1 0 0 0 0 19 13 1 0 0 0 0 19 18 1 0 0 0 0 21 17 2 0 0 0 0 22 17 1 0 0 0 0 23 20 1 0 0 0 0 24 18 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 20 1 0 0 0 0 26 21 1 0 0 0 0 27 7 1 4 0 0 0 27 14 2 0 0 0 0 28 6 1 4 0 0 0 28 23 2 0 0 0 0 29 11 2 0 0 0 0 29 21 1 0 0 0 0 30 11 1 0 0 0 0 30 22 2 0 0 0 0 31 12 2 0 0 0 0 31 17 1 0 0 0 0 32 12 1 0 0 0 0 32 22 1 0 0 0 0 24 32 1 1 0 0 0 33 14 1 0 0 0 0 34 15 2 0 0 0 0 35 15 1 0 0 0 0 36 16 2 0 0 0 0 18 37 1 6 0 0 0 38 20 1 0 0 0 0 39 23 1 0 0 0 0 47 9 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 19 50 1 1 0 0 0 52 40 1 0 0 0 0 52 41 1 0 0 0 0 52 42 2 0 0 0 0 52 50 1 0 0 0 0 53 43 1 0 0 0 0 53 44 2 0 0 0 0 53 47 1 0 0 0 0 53 51 1 0 0 0 0 54 45 1 0 0 0 0 54 46 2 0 0 0 0 54 48 1 0 0 0 0 54 51 1 0 0 0 0 55 8 1 0 0 0 0 55 16 1 0 0 0 0 13 56 1 6 0 0 0 18 57 1 1 0 0 0 19 58 1 1 0 0 0 59 20 1 0 0 0 0 24 60 1 6 0 0 0 M END > FDB022375 > foodb > [H]C(O)(C(O)=NCCC(O)=NCCSC(=O)CCC(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/C25H40N7O19P3S/c1-25(2,20(38)23(39)28-6-5-14(33)27-7-8-55-16(36)4-3-15(34)35)10-48-54(45,46)51-53(43,44)47-9-13-19(50-52(40,41)42)18(37)24(49-13)32-12-31-17-21(26)29-11-30-22(17)32/h11-13,18-20,24,37-38H,3-10H2,1-2H3,(H,27,33)(H,28,39)(H,34,35)(H,43,44)(H,45,46)(H2,26,29,30)(H2,40,41,42)/t13-,18-,19-,20?,24-/m1/s1 > VNOYUJKHFWYWIR-FZEDXVDRSA-N > C25H40N7O19P3S > 867.607 > 867.131252359 > 19 > 95 > 76.25599387891185 > 0 > 10 > 0 > 0 > 4-{[2-(3-{3-[({[({[(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)methyl]-2-hydroxy-3-methylbutanamido}propanamido)ethyl]sulfanyl}-4-oxobutanoic acid > -0.44 > -6.057050251482927 > -2.19 > 1 > 3 > -5 > 1.8959580727344822 > 0.8205988627442862 > 4.243758965904162 > 400.9299999999999 > 183.1013000000001 > 23 > 0 > 5.56e+00 g/l > 4-({2-[3-(3-{[({[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-4-hydroxy-3-(phosphonooxy)oxolan-2-yl]methoxy(hydroxy)phosphoryl}oxy(hydroxy)phosphoryl)oxy]methyl}-2-hydroxy-3-methylbutanamido)propanamido]ethyl}sulfanyl)-4-oxobutanoic acid > 0 > FDB022375 > Succinyl-CoA $$$$