Mrv1533005211518242D 50 53 0 0 0 0 999 V2000 -2.9070 -5.1867 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0010 1.3402 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9194 3.9447 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2209 4.3572 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2396 -4.7018 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 0.6663 1.8252 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 2.4905 4.7697 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4509 1.5702 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.1658 -2.7252 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.0795 -3.5457 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 1.9359 2.2377 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.4983 -2.2403 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.3258 -3.8813 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 3.2050 5.1822 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4905 3.9447 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4509 2.9051 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.7446 -2.5759 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 3.2050 6.0072 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.9194 4.7697 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.2050 3.5322 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.7059 5.0246 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.7059 3.6897 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.8208 -6.0072 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.4859 -5.0373 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7059 0.7856 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.9194 -2.3897 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.7470 -4.0306 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.7609 2.2377 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.5846 -1.4198 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.0672 0.7023 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 -0.0973 -0.6325 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.9839 -1.3567 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 -0.3430 -1.1842 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0851 0.5198 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.6663 2.6502 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.6584 -3.3964 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.0772 -2.0909 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.2497 -0.4500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.5822 0.0348 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 -1.1634 -1.2705 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 -2.9933 -4.3662 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7954 1.0103 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2658 1.4412 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8332 -3.2102 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4121 -3.0608 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3104 2.9727 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8309 -1.7554 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5722 -4.2168 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8676 3.4885 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9910 -2.9114 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5 1 1 0 0 0 0 6 2 1 1 0 0 0 8 6 1 0 0 0 0 10 9 1 0 0 0 0 11 8 1 0 0 0 0 12 9 1 0 0 0 0 13 5 1 6 0 0 0 13 10 1 0 0 0 0 14 7 2 0 0 0 0 15 7 1 0 0 0 0 16 11 1 0 0 0 0 17 12 1 0 0 0 0 18 14 1 0 0 0 0 19 3 2 0 0 0 0 19 14 1 0 0 0 0 20 3 1 0 0 0 0 20 15 2 0 0 0 0 21 4 2 0 0 0 0 21 7 1 0 0 0 0 22 4 1 0 0 0 0 22 15 1 0 0 0 0 16 22 1 1 0 0 0 23 1 1 0 0 0 0 5 24 1 6 0 0 0 8 25 1 6 0 0 0 9 26 1 6 0 0 0 10 27 1 6 0 0 0 11 28 1 6 0 0 0 12 29 1 6 0 0 0 34 2 1 0 0 0 0 35 6 1 0 0 0 0 35 16 1 0 0 0 0 36 13 1 0 0 0 0 36 17 1 0 0 0 0 17 37 1 6 0 0 0 39 30 1 0 0 0 0 39 31 2 0 0 0 0 39 34 1 0 0 0 0 39 38 1 0 0 0 0 40 32 1 0 0 0 0 40 33 2 0 0 0 0 40 37 1 0 0 0 0 40 38 1 0 0 0 0 5 41 1 6 0 0 0 6 42 1 6 0 0 0 8 43 1 1 0 0 0 9 44 1 1 0 0 0 10 45 1 6 0 0 0 11 46 1 1 0 0 0 12 47 1 1 0 0 0 13 48 1 1 0 0 0 16 49 1 6 0 0 0 17 50 1 1 0 0 0 M CHG 2 30 -1 32 -1 M END > M2MDB006297 > M2MDB > [H][C@](O)(CO)[C@@]1([H])O[C@@]([H])(OP([O-])(=O)OP([O-])(=O)OC[C@@]2([H])O[C@@]([H])(N3C=NC4=C(N)N=CN=C34)[C@]([H])(O)[C@]2([H])O)[C@@]([H])(O)[C@@]([H])(O)[C@]1([H])O > InChI=1S/C17H27N5O16P2/c18-14-7-15(20-3-19-14)22(4-21-7)16-11(28)8(25)6(35-16)2-34-39(30,31)38-40(32,33)37-17-12(29)9(26)10(27)13(36-17)5(24)1-23/h3-6,8-13,16-17,23-29H,1-2H2,(H,30,31)(H,32,33)(H2,18,19,20)/p-2/t5-,6+,8+,9-,10-,11+,12-,13+,16+,17-/m0/s1 > KMSFWBYFWSKGGR-DTBZDYEHSA-L > C17H25N5O16P2 > 617.355 > 617.078250901 > 17 > 65 > 52.04543877755638 > 0 > 8 > -2 > 0 > [(2R,3S,4R,5R)-5-(6-amino-9H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl {[(2S,3S,4S,5S,6R)-6-[(1S)-1,2-dihydroxyethyl]-3,4,5-trihydroxyoxan-2-yl phosphonato]oxy}phosphonate > -1.75 > -7.671934224231002 > -2.00 > 1 > 4 > -2 > 3.169919573147817 > 1.7323584763055662 > 4.994925562262075 > 337.64000000000004 > 120.80489999999998 > 10 > 0 > 6.54e+00 g/l > [(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl [(2S,3S,4S,5S,6R)-6-[(1S)-1,2-dihydroxyethyl]-3,4,5-trihydroxyoxan-2-yl phosphonato]oxyphosphonate > 0 > ECMDB24180 > ADP-L-glycero-beta-D-manno-heptose $$$$