CDK 1030232202 68 71 0 0 0 0 0 0 0 0999 V2000 4.2869 -8.6625 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.2869 -7.8375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6335 -7.5097 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.0013 -7.4250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8579 -7.8375 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 5.0013 -6.6000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1716 -7.5334 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8579 -8.6625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7158 -6.1875 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.2869 -6.1875 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 1.3223 -7.9381 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4302 -6.6000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6563 -6.5030 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.2869 -5.3625 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 0.7251 -7.5253 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4302 -7.4250 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.1447 -6.1875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4533 -7.2598 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0013 -4.9500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.5723 -4.9500 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 0.7144 -6.6000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8592 -6.6000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0013 -4.1250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8579 -5.3625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5723 -4.1250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4290 -6.1875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2869 -3.7125 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.7158 -3.7125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8579 -6.1875 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 2.8579 -3.7125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1434 -6.6000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2869 -2.8875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4302 -4.1250 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.7158 -2.8875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5723 -6.8062 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8579 -2.8875 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.2159 -7.2319 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.0013 -2.4750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5723 -2.4750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4302 -2.4750 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.4592 -7.7646 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0013 -1.6500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.4302 -1.6500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1447 -2.8875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4290 -8.6625 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7645 -7.2249 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2869 -1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7144 -9.0750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -7.8375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2869 -0.4125 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.5723 -1.6500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -8.6625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7144 -9.9000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5723 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8579 -1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7144 -9.0750 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.8579 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5723 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0329 -1.2375 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.4454 -1.9520 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7144 -9.9000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4290 -8.6625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1434 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.1434 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8579 1.2375 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4290 1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7144 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4290 2.0625 0.0000 C 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 2 4 1 0 0 0 0 5 3 1 0 0 0 0 4 6 1 0 0 0 0 5 7 1 0 0 0 0 5 8 1 6 0 0 0 6 9 1 0 0 0 0 10 6 1 0 0 0 0 7 11 1 0 0 0 0 9 12 1 0 0 0 0 10 13 1 6 0 0 0 14 10 1 0 0 0 0 11 15 2 0 0 0 0 12 16 2 0 0 0 0 12 17 1 0 0 0 0 13 18 1 0 0 0 0 14 19 1 6 0 0 0 20 14 1 0 0 0 0 15 21 1 0 0 0 0 17 22 1 0 0 0 0 19 23 1 0 0 0 0 20 24 1 0 0 0 0 20 25 1 6 0 0 0 21 26 2 0 0 0 0 23 27 1 0 0 0 0 23 28 1 0 0 0 0 29 24 1 0 0 0 0 25 30 1 0 0 0 0 26 31 1 0 0 0 0 27 32 1 0 0 0 0 28 33 1 0 0 0 0 28 34 1 0 0 0 0 29 35 1 1 0 0 0 30 36 2 0 0 0 0 31 37 1 0 0 0 0 32 38 1 0 0 0 0 32 39 1 0 0 0 0 34 40 1 0 0 0 0 37 41 1 0 0 0 0 38 42 1 0 0 0 0 40 43 1 0 0 0 0 40 44 1 0 0 0 0 41 45 1 0 0 0 0 41 46 1 0 0 0 0 42 47 1 0 0 0 0 45 48 1 0 0 0 0 46 49 1 0 0 0 0 47 50 1 0 0 0 0 47 51 1 0 0 0 0 48 52 1 0 0 0 0 48 53 1 0 0 0 0 50 54 1 0 0 0 0 51 55 1 0 0 0 0 52 56 1 0 0 0 0 54 57 1 0 0 0 0 54 58 1 0 0 0 0 55 59 1 0 0 0 0 55 60 1 0 0 0 0 56 61 1 0 0 0 0 56 62 1 0 0 0 0 57 63 1 0 0 0 0 63 64 1 0 0 0 0 64 65 2 0 0 0 0 64 66 1 0 0 0 0 66 67 1 0 0 0 0 66 68 1 0 0 0 0 29 31 1 0 0 0 0 34 38 1 0 0 0 0 49 52 1 0 0 0 0 55 57 1 0 0 0 0 M END > CHEBI:218226 > Shengjimycin A2beta > 2 > [6-[4-(dimethylamino)-6-[[(5S,6S,7R,9R,11Z,13Z,16R)-10-[5-(dimethylamino)-6-methyloxan-2-yl]oxy-5-methoxy-9,16-dimethyl-2-oxo-7-(2-oxoethyl)-4-propanoyloxy-1-oxacyclohexadeca-11,13-dien-6-yl]oxy]-5-hydroxy-2-methyloxan-3-yl]oxy-4-hydroxy-2,4-dimethyloxan-3-yl] 2-methylpropanoate > C50H84N2O16 > 969.220 > 968.58208 > 0 > O=C1O[C@@H](CC=CC=CC(OC2OC(C(N(C)C)CC2)C)[C@@H](C[C@@H]([C@@H]([C@H](C(C1)OC(=O)CC)OC)OC3OC(C(OC4OC(C(OC(=O)C(C)C)C(C4)(O)C)C)C(C3O)N(C)C)C)CC=O)C)C > InChI=1S/C50H84N2O16/c1-15-38(54)64-37-26-39(55)60-30(5)19-17-16-18-20-36(65-40-22-21-35(51(10)11)31(6)61-40)29(4)25-34(23-24-53)45(46(37)59-14)67-49-43(56)42(52(12)13)44(32(7)63-49)66-41-27-50(9,58)47(33(8)62-41)68-48(57)28(2)3/h16-18,20,24,28-37,40-47,49,56,58H,15,19,21-23,25-27H2,1-14H3/b17-16-,20-18-/t29-,30-,31?,32?,33?,34+,35?,36?,37?,40?,41?,42?,43?,44?,45+,46+,47?,49?,50?/m1/s1 > NOGWVFGUYDEDBV-SCCAOGAHSA-N $$$$