Mrv1652304292206082D 62 63 0 0 1 0 999 V2000 13.6844 0.5231 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.8825 0.7170 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 12.3137 0.1194 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.5467 -0.6720 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 11.5118 0.3133 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.8836 -0.2215 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 10.1808 0.2106 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.3747 1.0125 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 11.1972 1.0760 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.4181 -0.1039 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.3092 -0.9217 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5465 -1.2362 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.4375 -2.0540 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6749 -2.3685 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 7.5659 -3.1863 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 6.8032 -3.5008 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.1495 -2.9976 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2584 -2.1798 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.3868 -3.3121 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7330 -2.8089 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 3.9704 -3.1234 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3166 -2.6201 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4256 -1.8024 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7718 -1.2991 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0091 -1.6136 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8808 -0.4813 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 3.6435 -0.1668 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2271 0.0219 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 1.4644 -0.2926 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8106 0.2106 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3360 0.8397 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7385 1.4085 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0948 2.1526 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.9126 2.0436 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0617 1.2322 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.4814 2.6412 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2483 3.4326 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.2833 2.4473 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.8420 -1.9911 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.2196 -3.6895 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9823 -3.3750 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 9.0913 -2.5572 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.8540 -2.2427 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.6361 -3.8783 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 10.3987 -3.5637 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.0525 -4.0670 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.8152 -3.7524 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.9241 -2.9347 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 12.4689 -4.2557 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 13.2316 -3.9412 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 13.8853 -4.4444 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.6480 -4.1299 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.3018 -4.6331 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.0644 -4.3186 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 16.7182 -4.8218 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.4809 -4.5073 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 16.1734 -3.5008 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.3406 -3.1234 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 14.1032 -2.8089 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.3600 -5.0735 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.5271 -4.6960 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0211 -1.8653 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 2 0 0 0 0 3 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 5 9 2 0 0 0 0 7 10 1 0 0 0 0 10 11 2 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 1 6 0 0 0 16 17 1 0 0 0 0 17 18 2 0 0 0 0 17 19 1 0 0 0 0 19 20 1 0 0 0 0 20 21 1 0 0 0 0 21 22 1 0 0 0 0 22 23 2 0 0 0 0 23 24 1 0 0 0 0 24 25 2 0 0 0 0 24 26 1 0 0 0 0 26 27 1 1 0 0 0 26 28 1 0 0 0 0 28 29 1 1 0 0 0 29 30 1 0 0 0 0 28 31 1 0 0 0 0 31 32 2 0 0 0 0 32 33 1 0 0 0 0 33 34 1 0 0 0 0 34 35 2 0 0 0 0 31 35 1 0 0 0 0 34 36 1 0 0 0 0 36 37 2 0 0 0 0 36 38 1 0 0 0 0 20 39 1 6 0 0 0 15 40 1 0 0 0 0 40 41 1 0 0 0 0 41 42 1 6 0 0 0 42 43 1 0 0 0 0 41 44 1 0 0 0 0 44 45 1 0 0 0 0 45 46 1 0 0 0 0 46 47 1 0 0 0 0 47 48 2 0 0 0 0 47 49 1 0 0 0 0 49 50 1 0 0 0 0 50 51 1 0 0 0 0 51 52 1 0 0 0 0 52 53 2 0 0 0 0 53 54 1 0 0 0 0 54 55 1 0 0 0 0 55 56 2 0 0 0 0 54 57 1 0 0 0 0 50 58 1 6 0 0 0 58 59 1 0 0 0 0 49 60 1 6 0 0 0 44 61 1 6 0 0 0 14 62 1 1 0 0 0 M END > NP0083114 > 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)C(N)=O)[C@@H](C)CC\C=C\C1=NC(=CO1)C(=O)OC)[C@@H](C)CCC(=O)[C@@H](C)[C@@H](C\C=C\N(C)C=O)OC > InChI=1S/C44H64N4O14/c1-27(14-10-11-18-39-46-33(25-60-39)44(55)59-9)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(53)22-31(50)15-12-16-34(51)30(4)41(58-8)32-24-61-43(47-32)42(45)54/h11-13,16,18,21,24-31,36-38,41,50H,10,14-15,17,19-20,22-23H2,1-9H3,(H2,45,54)/b16-12+,18-11+,21-13+/t27-,28-,29+,30-,31-,36+,37-,38-,41+/m0/s1 > ZXRAPGWKFNGPQU-BUHBMWLLSA-N > C44H64N4O14 > 873.01 > 872.441902757 > 12 > 126 > 94.74288157816672 > 0 > 2 > 0 > 0 > methyl 2-[(1E,5S,6S,8S,9S,13S,14R,16E)-6-{[(3S,5E,8R,9R)-9-(2-carbamoyl-1,3-oxazol-4-yl)-3-hydroxy-9-methoxy-8-methyl-7-oxonon-5-enoyl]oxy}-8,14-dimethoxy-5,9,13-trimethyl-17-(N-methylformamido)-12-oxoheptadeca-1,16-dien-1-yl]-1,3-oxazole-4-carboxylate > 4.26 > 3.9324736426666647 > -4.99 > 0 > 2 > 0 > 14.94345366062538 > 11.55483006322647 > -2.0166134285000985 > 250.11999999999995 > 228.43400000000003 > 32 > 0 > 8.99e-03 g/l > methyl 2-[(1E,5S,6S,8S,9S,13S,14R,16E)-6-{[(3S,5E,8R,9R)-9-(2-carbamoyl-1,3-oxazol-4-yl)-3-hydroxy-9-methoxy-8-methyl-7-oxonon-5-enoyl]oxy}-8,14-dimethoxy-5,9,13-trimethyl-17-(N-methylformamido)-12-oxoheptadeca-1,16-dien-1-yl]-1,3-oxazole-4-carboxylate > 0 > NP0083114 > Halishigamide D $$$$