Mrv1652304292202202D 62 63 0 0 1 0 999 V2000 13.4730 -6.4808 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.2738 -6.6790 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 13.2441 -5.6882 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 12.4433 -5.4900 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.2145 -4.6974 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.4136 -4.4992 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.8416 -5.0937 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 10.0408 -4.8956 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 9.4687 -5.4900 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.6975 -6.2827 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.6679 -5.2919 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.4391 -4.4992 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6382 -4.3011 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 7.4094 -3.5084 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0662 -4.8956 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 6.2653 -4.6974 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6933 -5.2919 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 4.8924 -5.0937 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.3204 -5.6882 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5492 -6.4808 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.5196 -5.4900 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9475 -6.0845 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 2.1467 -5.8863 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5746 -6.4808 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7738 -6.2827 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2018 -6.8771 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5991 -6.6790 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.4306 -7.6698 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.1415 -8.2642 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 0.0874 -9.0569 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8631 -9.3377 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8358 -10.1622 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0431 -10.3910 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4194 -9.7079 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.2376 -11.1668 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2249 -11.8499 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.2818 -12.5009 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0576 -12.2201 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.0303 -11.3956 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0530 -13.2936 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7478 -13.4917 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.6251 -13.8880 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.3963 -14.6807 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9423 -8.0661 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.1711 -7.2735 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2314 -7.8679 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1763 -6.8771 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.9221 -6.0845 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 5.3501 -6.6790 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5789 -7.4716 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0069 -8.0661 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2357 -8.8587 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6636 -9.4532 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8924 -10.2458 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.8628 -9.2550 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.7230 -6.2827 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2950 -5.6882 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.0958 -5.8863 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.8119 -4.1029 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.0704 -5.8863 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.4984 -6.4808 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.8162 -5.0937 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 1 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 9 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 6 0 0 0 13 15 1 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 17 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 1 0 0 0 0 24 25 2 0 0 0 0 25 26 1 0 0 0 0 26 27 2 0 0 0 0 26 28 1 0 0 0 0 28 29 1 0 0 0 0 29 30 1 0 0 0 0 30 31 2 0 0 0 0 31 32 1 0 0 0 0 32 33 1 0 0 0 0 33 34 2 0 0 0 0 30 34 1 0 0 0 0 33 35 1 0 0 0 0 35 36 1 0 0 0 0 36 37 2 0 0 0 0 37 38 1 0 0 0 0 38 39 1 0 0 0 0 35 39 2 0 0 0 0 37 40 1 0 0 0 0 40 41 2 0 0 0 0 40 42 1 0 0 0 0 42 43 1 0 0 0 0 29 44 1 6 0 0 0 44 45 1 0 0 0 0 28 46 1 6 0 0 0 22 47 1 1 0 0 0 17 48 1 0 0 0 0 48 49 1 0 0 0 0 49 50 1 0 0 0 0 50 51 1 0 0 0 0 51 52 2 0 0 0 0 52 53 1 0 0 0 0 53 54 2 0 0 0 0 53 55 1 0 0 0 0 48 56 1 1 0 0 0 15 57 1 1 0 0 0 57 58 1 0 0 0 0 8 59 1 1 0 0 0 7 60 1 1 0 0 0 60 61 1 0 0 0 0 3 62 1 0 0 0 0 M END > NP0079302 > NP-MRD > CO[C@@H](C[C@H](OC(=O)C[C@@H](O)C\C=C\C(=O)[C@H](C)[C@@H](OC)C1=COC(=N1)C1=COC(=N1)C(=O)OC)[C@@H](C)CC\C=C\C(N)=O)[C@H](C)CCC(=O)[C@@H](C)[C@@H](C\C=C\N(C)C=O)OC > InChI=1S/C44H64N4O14/c1-27(14-10-11-18-39(45)53)38(23-37(57-7)28(2)19-20-35(52)29(3)36(56-6)17-13-21-48(5)26-49)62-40(54)22-31(50)15-12-16-34(51)30(4)41(58-8)32-24-60-42(46-32)33-25-61-43(47-33)44(55)59-9/h11-13,16,18,21,24-31,36-38,41,50H,10,14-15,17,19-20,22-23H2,1-9H3,(H2,45,53)/b16-12+,18-11+,21-13+/t27-,28+,29+,30-,31-,36+,37-,38-,41+/m0/s1 > NWHQAZYYZFUYMW-CDXZFNIXSA-N > C44H64N4O14 > 873.01 > 872.441902757 > 12 > 126 > 93.9417075951616 > 0 > 2 > 0 > 0 > methyl 4-{4-[(1R,2R,4E,7S)-9-{[(1E,5S,6S,8S,9R,13S,14R,16E)-1-carbamoyl-8,14-dimethoxy-5,9,13-trimethyl-17-(N-methylformamido)-12-oxoheptadeca-1,16-dien-6-yl]oxy}-7-hydroxy-1-methoxy-2-methyl-3,9-dioxonon-4-en-1-yl]-1,3-oxazol-2-yl}-1,3-oxazole-2-carboxylate > 4.27 > 3.8973047229999986 > -4.95 > 0 > 2 > 0 > 16.065435227524983 > 14.909686124088886 > 0.006796777414879274 > 250.11999999999995 > 238.42440000000005 > 32 > 0 > 9.88e-03 g/l > methyl 4-{4-[(1R,2R,4E,7S)-9-{[(1E,5S,6S,8S,9R,13S,14R,16E)-1-carbamoyl-8,14-dimethoxy-5,9,13-trimethyl-17-(N-methylformamido)-12-oxoheptadeca-1,16-dien-6-yl]oxy}-7-hydroxy-1-methoxy-2-methyl-3,9-dioxonon-4-en-1-yl]-1,3-oxazol-2-yl}-1,3-oxazole-2-carboxylate > 0 > NP0079302 > Secohalichondramide $$$$