Mrv1652304292201362D 30 30 0 0 1 0 999 V2000 -1.4289 1.6500 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.4289 2.4750 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.7145 2.8875 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 0.0000 2.4750 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 0.0000 1.6500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 1.2375 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.7145 0.4125 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 2.8875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 2.4750 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.1434 2.8875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1434 3.7125 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8579 2.4750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5724 2.8875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2868 2.4750 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.0013 2.8875 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.2868 1.6500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 3.7125 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.1434 2.8875 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.8579 2.4750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8579 1.6500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.5724 2.8875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2868 2.4750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0013 2.8875 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.7158 2.4750 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.0013 3.7125 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.1434 1.2375 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.1434 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8579 -0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.4289 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4289 -0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 1 6 1 0 0 0 0 6 7 1 6 0 0 0 4 8 1 1 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 10 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 2 0 0 0 0 14 16 2 0 0 0 0 3 17 1 6 0 0 0 2 18 1 1 0 0 0 18 19 1 0 0 0 0 19 20 2 0 0 0 0 19 21 1 0 0 0 0 21 22 1 0 0 0 0 22 23 1 0 0 0 0 23 24 2 0 0 0 0 23 25 2 0 0 0 0 1 26 1 6 0 0 0 26 27 1 0 0 0 0 27 28 2 0 0 0 0 27 29 1 0 0 0 0 29 30 2 0 0 0 0 M END > NP0078536 > NP-MRD > O[C@H]1O[C@H](COC(=O)CCN(=O)=O)[C@@H](O)[C@H](OC(=O)CCN(=O)=O)[C@H]1OC(=O)C=C > InChI=1S/C15H20N2O13/c1-2-9(18)29-14-13(30-11(20)4-6-17(25)26)12(21)8(28-15(14)22)7-27-10(19)3-5-16(23)24/h2,8,12-15,21-22H,1,3-7H2/t8-,12-,13+,14-,15+/m1/s1 > IWNWSZVDQOEIBT-WMNSZERYSA-N > C15H20N2O13 > 436.326 > 436.096538712 > 10 > 50 > 38.33024465794834 > 0 > 2 > 0 > 0 > (2S,3R,4S,5R,6R)-2,5-dihydroxy-4-[(3-nitropropanoyl)oxy]-6-{[(3-nitropropanoyl)oxy]methyl}oxan-3-yl prop-2-enoate > 0.04 > -0.7037838426666674 > -2.44 > 0 > 1 > 0 > 8.792148984038938 > 8.190682930459618 > -3.664599178356319 > 220.22999999999996 > 89.48139999999998 > 14 > 1 > 1.59e+00 g/l > (2S,3R,4S,5R,6R)-2,5-dihydroxy-4-[(3-nitropropanoyl)oxy]-6-{[(3-nitropropanoyl)oxy]methyl}oxan-3-yl prop-2-enoate > 0 > NP0078536 > (+)-Kirilowin B $$$$