Marvin 10221016242D 41 44 0 0 0 0 999 V2000 0.7855 2.9000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2145 2.9000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2145 3.7250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4840 3.3125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9991 2.6450 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.9991 3.9799 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.7855 3.7250 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.5000 2.4875 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.5000 4.1375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5000 4.9625 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.6987 1.4668 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 1.3638 1.4668 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 1.6187 0.6823 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 1.2062 -0.0322 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.4438 0.6823 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 2.8563 -0.0322 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.6494 1.8793 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0651 1.4668 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7151 1.4668 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.3651 1.4668 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.0796 1.0543 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7941 1.4669 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.0796 0.2293 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.4962 -0.3540 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.7941 -0.1832 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -4.7941 -1.0082 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.5085 0.2293 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -6.2230 -0.1832 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.2230 2.2918 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5085 2.7043 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.2230 1.4668 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -6.9375 1.0543 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0313 1.9518 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.5085 1.0543 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.5401 2.2918 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.5401 1.4668 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 -2.5401 0.6418 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 -0.8901 2.2918 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8901 1.4668 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 -0.8901 0.6418 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 -5.5085 1.8793 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9 7 1 0 0 0 0 9 3 2 0 0 0 0 7 1 2 0 0 0 0 1 8 1 0 0 0 0 8 2 2 0 0 0 0 2 5 1 0 0 0 0 3 2 1 0 0 0 0 6 3 1 0 0 0 0 6 4 2 0 0 0 0 5 4 1 0 0 0 0 9 10 1 0 0 0 0 33 12 1 0 0 0 0 33 11 1 0 0 0 0 12 13 1 0 0 0 0 13 15 1 0 0 0 0 15 11 1 0 0 0 0 12 17 1 1 0 0 0 13 14 1 6 0 0 0 15 16 1 6 0 0 0 17 18 1 0 0 0 0 18 39 1 0 0 0 0 39 19 1 0 0 0 0 19 36 1 0 0 0 0 36 20 1 0 0 0 0 20 21 1 0 0 0 0 23 21 1 0 0 0 0 22 21 1 0 0 0 0 22 34 1 0 0 0 0 34 27 1 0 0 0 0 27 25 1 0 0 0 0 25 23 1 0 0 0 0 23 24 1 1 0 0 0 25 26 1 1 0 0 0 27 28 1 6 0 0 0 34 31 1 0 0 0 0 31 29 1 0 0 0 0 29 30 1 0 0 0 0 31 32 1 6 0 0 0 11 5 1 1 0 0 0 36 35 2 0 0 0 0 36 37 1 0 0 0 0 39 38 2 0 0 0 0 39 40 1 0 0 0 0 34 41 1 6 0 0 0 M CHG 2 37 -1 40 -1 M END > CHEBI:57863 > ADP-D-glycero-D-manno-heptose(2-) > Dianion of ADP-D-glycero-D-manno-heptose; major species at pH 7.3. > 3 > ADP-D-glycero-D-manno-heptose dianion > adenine 5'-[3-(D-glycero-D-manno-heptopyranosyl) diphosphate] > C17H25N5O16P2 > 617.35180 > 617.07825 > -2 > [H][C@@]1(OC(OP([O-])(=O)OP([O-])(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2O)n2cnc3c(N)ncnc23)[C@@H](O)[C@@H](O)[C@@H]1O)[C@H](O)CO > 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?/m1/s1 > KMSFWBYFWSKGGR-RQWOTHMISA-L $$$$