Mrv1652306242119503D 31 33 0 0 0 0 999 V2000 -4.6731 1.2695 1.0840 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.5399 0.7845 0.9335 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3392 1.1671 1.6745 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2642 0.8882 0.9669 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1583 1.0464 1.1988 N 0 0 0 0 0 0 0 0 0 0 0 0 1.0614 0.3152 0.3779 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4362 0.4153 0.5408 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3048 -0.2969 -0.2590 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7624 -0.1465 -0.0347 C 0 0 1 0 0 0 0 0 0 0 0 0 5.1815 0.9220 -0.8582 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8541 -1.1388 -1.2544 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4884 -1.2398 -1.4181 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6040 -0.5215 -0.6117 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7625 -0.6448 -0.8014 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.6929 0.3063 -0.3267 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.0363 -0.2814 0.0125 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.9196 -0.4180 -1.2048 C 0 0 1 0 0 0 0 0 0 0 0 0 -5.2060 -0.7542 -0.7421 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.2931 1.6207 2.6700 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5089 1.6749 1.9426 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7746 1.0767 1.3223 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9653 0.1538 1.0099 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3219 -1.0680 -0.3080 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0263 0.7214 -1.3162 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5171 -1.7070 -1.8936 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1027 -1.8930 -2.1916 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8343 1.1112 -1.1000 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9086 -1.2150 0.5581 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9065 0.4791 -1.8217 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5816 -1.2848 -1.7999 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1102 -1.3425 0.0577 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 8 11 2 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 17 18 1 0 0 0 0 16 2 1 0 0 0 0 15 4 1 0 0 0 0 13 6 1 0 0 0 0 3 19 1 0 0 0 0 5 20 1 0 0 0 0 7 21 1 0 0 0 0 9 22 1 0 0 0 0 9 23 1 0 0 0 0 10 24 1 0 0 0 0 11 25 1 0 0 0 0 12 26 1 0 0 0 0 15 27 1 6 0 0 0 16 28 1 1 0 0 0 17 29 1 0 0 0 0 17 30 1 0 0 0 0 18 31 1 0 0 0 0 M END > NP0013830 > NP-MRD > [H]OC([H])([H])C1=C([H])C([H])=C2O[C@]3([H])C(N([H])C2=C1[H])=C([H])C(=O)[C@@]3([H])C([H])([H])O[H] > InChI=1S/C13H13NO4/c15-5-7-1-2-12-9(3-7)14-10-4-11(17)8(6-16)13(10)18-12/h1-4,8,13-16H,5-6H2/t8-,13+/m1/s1 > PJLBDIIUBQPQGJ-OQPBUACISA-N > C13H13NO4 > 247.25 > 247.084457903 > 5 > 31 > 25.57431518797181 > 1 > 3 > 0 > 0 > (3S,4S)-4,11-bis(hydroxymethyl)-2-oxa-8-azatricyclo[7.4.0.0^{3,7}]trideca-1(9),6,10,12-tetraen-5-one > 0.34 > -0.41422836166666643 > -1.71 > 0 > 3 > 0 > 14.959631275035097 > 14.168269330710984 > -2.270062544905013 > 78.79 > 67.35100000000001 > 2 > 1 > 4.86e+00 g/l > (3S,4S)-4,11-bis(hydroxymethyl)-2-oxa-8-azatricyclo[7.4.0.0^{3,7}]trideca-1(9),6,10,12-tetraen-5-one > 0 > NP0013830 > Dandamycin $$$$