5362259 -OEChem-10051720463D 82 88 0 1 0 0 0 0 0999 V2000 3.2742 -0.4892 0.1892 O 0 0 0 0 0 0 0 0 0 0 0 0 0.4029 -1.4004 2.2795 O 0 0 0 0 0 0 0 0 0 0 0 0 4.1867 1.6629 -0.1592 O 0 0 0 0 0 0 0 0 0 0 0 0 3.9156 0.7470 2.7794 O 0 0 0 0 0 0 0 0 0 0 0 0 0.5560 -1.2034 -0.0387 O 0 0 0 0 0 0 0 0 0 0 0 0 1.3901 0.7511 3.8713 O 0 0 0 0 0 0 0 0 0 0 0 0 5.3902 -0.3592 -3.5865 O 0 0 0 0 0 0 0 0 0 0 0 0 5.9418 2.0780 -2.4322 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.2267 0.6807 -0.0192 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.2043 0.8940 -0.7299 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.0806 -3.1588 -1.1796 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.8207 -1.2560 -1.1502 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.6062 2.8299 0.3998 O 0 0 0 0 0 0 0 0 0 0 0 0 2.6932 -0.7394 -2.5808 N 0 0 0 0 0 0 0 0 0 0 0 0 3.1095 -0.4271 2.6257 C 0 0 2 0 0 0 0 0 0 0 0 0 2.3625 -0.3521 1.2783 C 0 0 2 0 0 0 0 0 0 0 0 0 2.0900 -0.4944 3.7800 C 0 0 2 0 0 0 0 0 0 0 0 0 1.2903 -1.4408 1.1632 C 0 0 1 0 0 0 0 0 0 0 0 0 1.0583 -1.6063 3.5362 C 0 0 1 0 0 0 0 0 0 0 0 0 3.2712 0.6722 -0.6397 C 0 0 1 0 0 0 0 0 0 0 0 0 3.5983 0.3031 -2.0953 C 0 0 1 0 0 0 0 0 0 0 0 0 5.0596 -0.1512 -2.2156 C 0 0 2 0 0 0 0 0 0 0 0 0 5.9951 0.9061 -1.6156 C 0 0 2 0 0 0 0 0 0 0 0 0 4.0912 -1.6070 2.6901 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5591 1.2435 -0.1835 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.0241 -1.6369 4.6108 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3834 2.3647 0.4391 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4605 -2.0706 -0.3232 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7988 -1.6479 -0.4590 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7375 -0.7812 -3.7362 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7926 -2.6118 -0.7545 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2053 -0.3067 -0.3156 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1130 -3.4131 -0.4758 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5334 0.0883 -0.4540 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5015 -0.8680 -0.7445 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1353 -2.2110 -0.8943 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8866 1.4710 -0.2965 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4227 -3.9587 -0.9044 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0928 -4.3556 -0.7660 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9245 2.4363 -0.0062 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2148 1.8586 -0.4357 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9223 -0.4649 -0.8958 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5049 2.0401 0.1451 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2999 3.7769 0.1417 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6091 3.1855 -0.2926 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6415 4.1463 -0.0022 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3348 4.8754 0.4531 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8601 0.6255 1.2454 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6099 -0.6369 4.7349 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7736 -2.4230 1.1068 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5451 -2.5884 3.5211 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2752 1.1346 -0.6547 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4477 1.1829 -2.7328 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1886 -1.0998 -1.6751 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0367 0.5711 -1.5990 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6034 -2.5747 2.5476 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8808 -1.5140 1.9362 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6039 -1.6252 3.6592 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6787 0.3469 0.4347 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4093 -1.7258 5.6113 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6616 -0.7471 4.5721 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6889 -2.4922 4.4453 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5909 0.7446 2.0862 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9633 0.7877 4.7439 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7785 -1.5687 -1.9938 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9753 -1.0266 -3.5174 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4493 2.1182 0.4419 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2409 3.3100 -0.0955 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0654 2.5432 1.4719 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1056 2.5393 -2.2516 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0142 -1.5430 -3.0001 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4242 0.0689 -3.6982 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8357 -1.2262 -4.7311 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9187 -3.7447 -0.4019 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1414 -4.7359 -1.1500 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8217 -5.3995 -0.8954 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.6496 3.4737 -0.4040 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9534 5.1819 0.1088 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8993 -3.9600 -0.6614 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8498 4.7059 1.4198 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5867 4.9739 -0.3401 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8347 5.8486 0.5267 H 0 0 0 0 0 0 0 0 0 0 0 0 1 16 1 0 0 0 0 1 20 1 0 0 0 0 2 18 1 0 0 0 0 2 19 1 0 0 0 0 3 20 1 0 0 0 0 3 25 1 0 0 0 0 4 15 1 0 0 0 0 4 63 1 0 0 0 0 5 18 1 0 0 0 0 5 28 1 0 0 0 0 6 17 1 0 0 0 0 6 64 1 0 0 0 0 7 22 1 0 0 0 0 7 30 1 0 0 0 0 8 23 1 0 0 0 0 8 70 1 0 0 0 0 9 32 1 0 0 0 0 9 43 1 0 0 0 0 10 41 1 0 0 0 0 10 42 1 0 0 0 0 11 36 1 0 0 0 0 11 79 1 0 0 0 0 12 42 2 0 0 0 0 13 43 2 0 0 0 0 14 21 1 0 0 0 0 14 65 1 0 0 0 0 14 66 1 0 0 0 0 15 16 1 0 0 0 0 15 17 1 0 0 0 0 15 24 1 0 0 0 0 16 18 1 0 0 0 0 16 48 1 0 0 0 0 17 19 1 0 0 0 0 17 49 1 0 0 0 0 18 50 1 0 0 0 0 19 26 1 0 0 0 0 19 51 1 0 0 0 0 20 21 1 0 0 0 0 20 52 1 0 0 0 0 21 22 1 0 0 0 0 21 53 1 0 0 0 0 22 23 1 0 0 0 0 22 54 1 0 0 0 0 23 25 1 0 0 0 0 23 55 1 0 0 0 0 24 56 1 0 0 0 0 24 57 1 0 0 0 0 24 58 1 0 0 0 0 25 27 1 0 0 0 0 25 59 1 0 0 0 0 26 60 1 0 0 0 0 26 61 1 0 0 0 0 26 62 1 0 0 0 0 27 67 1 0 0 0 0 27 68 1 0 0 0 0 27 69 1 0 0 0 0 28 29 1 0 0 0 0 28 33 2 0 0 0 0 29 31 2 0 0 0 0 29 32 1 0 0 0 0 30 71 1 0 0 0 0 30 72 1 0 0 0 0 30 73 1 0 0 0 0 31 36 1 0 0 0 0 31 38 1 0 0 0 0 32 34 2 0 0 0 0 33 39 1 0 0 0 0 33 74 1 0 0 0 0 34 35 1 0 0 0 0 34 37 1 0 0 0 0 35 36 2 0 0 0 0 35 42 1 0 0 0 0 37 40 1 0 0 0 0 37 41 2 0 0 0 0 38 39 2 0 0 0 0 38 75 1 0 0 0 0 39 76 1 0 0 0 0 40 43 1 0 0 0 0 40 44 2 0 0 0 0 41 45 1 0 0 0 0 44 46 1 0 0 0 0 44 47 1 0 0 0 0 45 46 2 0 0 0 0 45 77 1 0 0 0 0 46 78 1 0 0 0 0 47 80 1 0 0 0 0 47 81 1 0 0 0 0 47 82 1 0 0 0 0 M END > DB05129 > drugbank > PUBCHEM > https://pubchem.ncbi.nlm.nih.gov/rest/pug/compound/inchikey/MGQRRMONVLMKJL-KWJIQSIXSA-N/SDF?record_type=3d > CO[C@@H]1[C@@H](N)[C@@H](O[C@H]2[C@H](OC3=CC=CC4=C3C3=C5C(C(=O)OC6=C5C(=C(C)C=C6)C(=O)O3)=C4O)O[C@H](C)[C@H](O)[C@]2(C)O)O[C@H](C)[C@@H]1O > InChI=1S/C33H35NO13/c1-11-9-10-16-19-17(11)29(38)46-25-18-14(24(36)21(20(19)25)30(39)44-16)7-6-8-15(18)45-32-28(33(4,40)27(37)13(3)43-32)47-31-22(34)26(41-5)23(35)12(2)42-31/h6-10,12-13,22-23,26-28,31-32,35-37,40H,34H2,1-5H3/t12-,13-,22-,23+,26-,27+,28+,31-,32+,33+/m1/s1 > MGQRRMONVLMKJL-KWJIQSIXSA-N > C33H35NO13 > 653.6299 > 653.210840211 > 12 > 82 > 0.8968541881358199 > 64.51561911235041 > 0 > 5 > 0 > 0 > 3-{[(2S,3R,4S,5S,6R)-3-{[(2R,3R,4R,5S,6R)-3-amino-5-hydroxy-4-methoxy-6-methyloxan-2-yl]oxy}-4,5-dihydroxy-4,6-dimethyloxan-2-yl]oxy}-8-hydroxy-15-methyl-11,18-dioxapentacyclo[10.6.2.0^{2,7}.0^{9,19}.0^{16,20}]icosa-1(19),2(7),3,5,8,12(20),13,15-octaene-10,17-dione > 1.95 > 2.3452524706971496 > -3.24 > 0 > 1 > 7 > 1 > 12.514832097160497 > 9.10454137910777 > 7.980681017852296 > 205.69000000000003 > 160.65439999999998 > 5 > 0 > 3.79e-01 g/l > tetrahydrofolic acid > 0 $$$$