5281897 -OEChem-10051720043D 81 83 0 1 0 0 0 0 0999 V2000 0.2280 1.6617 -0.4107 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.1523 4.3374 -0.4734 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.1159 1.8247 1.9410 O 0 0 0 0 0 0 0 0 0 0 0 0 1.6804 4.0879 1.7975 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.6679 -0.5035 -0.0336 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.0840 0.0089 1.7038 O 0 0 0 0 0 0 0 0 0 0 0 0 4.4316 -3.1279 -1.1843 O 0 0 0 0 0 0 0 0 0 0 0 0 4.4806 -2.5941 1.5905 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7944 3.5371 -0.5646 C 0 0 2 0 0 0 0 0 0 0 0 0 1.6326 2.0050 -0.3823 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.5684 2.2481 0.6483 C 0 0 1 0 0 0 0 0 0 0 0 0 1.0219 4.2691 0.5441 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.4294 3.7978 0.6323 C 0 0 1 0 0 0 0 0 0 0 0 0 2.3959 1.1737 -1.4611 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.0544 1.8064 0.4241 C 0 0 2 0 0 0 0 0 0 0 0 0 1.3584 4.0199 -1.9580 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8451 1.6544 -1.6671 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3394 -0.3167 -1.1605 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0725 2.6541 1.2151 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3257 0.3471 0.8025 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3518 -1.0777 -0.7078 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1265 5.7562 -0.4636 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2879 -2.5696 -0.5308 C 0 0 2 0 0 0 0 0 0 0 0 0 3.2813 -3.0241 0.9408 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.0081 -1.9198 -0.0244 C 0 0 1 0 0 0 0 0 0 0 0 0 2.0962 -2.5032 1.7645 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7747 -2.6012 1.3464 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7437 -2.8961 1.1751 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4109 -2.3138 1.9833 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4066 -2.1249 -0.5136 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0077 -1.1611 -1.3196 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1024 -3.2788 -0.1606 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4377 -2.8111 -2.5661 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6307 -3.0364 0.8890 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3121 -1.3524 -1.7755 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4066 -3.4702 -0.6167 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0115 -2.5069 -1.4241 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8541 3.7907 -0.4357 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0338 1.7094 0.5960 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1087 5.3427 0.3665 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8607 4.1870 1.5656 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8753 1.2887 -2.4216 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3096 1.9005 -0.6401 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3984 5.1110 -2.0244 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0307 3.6474 -2.7359 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3563 3.6806 -2.2313 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8882 2.6483 -2.1196 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3910 1.7014 -0.7182 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3909 0.9900 -2.3472 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3913 -0.7986 -1.3911 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1143 3.6888 0.8668 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0877 2.2549 1.1024 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8365 2.6612 2.2851 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4940 0.9560 2.1444 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5218 3.1796 2.1028 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2998 -0.6102 -0.4562 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2500 6.1574 -0.9752 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2139 6.1695 0.5469 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9972 6.0990 -1.0317 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4015 -2.9816 -1.0275 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2693 -4.1222 0.9733 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3446 -2.3809 -0.7653 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1641 -1.4124 1.8653 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1799 -2.8905 2.7885 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8461 -3.6908 1.2476 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5459 -2.3066 2.0678 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6589 -3.9887 1.1385 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6686 -2.5333 0.1489 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3960 -2.7500 2.9899 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2752 -1.2358 2.1111 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4851 -0.2653 -1.6408 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6751 -4.0709 0.4425 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1854 -3.4483 -3.0482 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7395 -1.7745 -2.7430 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4708 -3.0192 -3.0361 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9741 -2.3065 0.1507 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5593 -4.0704 0.5342 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4389 -3.0547 1.6308 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7808 -0.6061 -2.4104 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9499 -4.3717 -0.3485 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.0259 -2.6573 -1.7816 H 0 0 0 0 0 0 0 0 0 0 0 0 1 10 1 0 0 0 0 1 11 1 0 0 0 0 2 13 1 0 0 0 0 2 22 1 0 0 0 0 3 11 1 0 0 0 0 3 54 1 0 0 0 0 4 12 1 0 0 0 0 4 55 1 0 0 0 0 5 20 1 0 0 0 0 5 25 1 0 0 0 0 6 20 2 0 0 0 0 7 23 1 0 0 0 0 7 33 1 0 0 0 0 8 24 1 0 0 0 0 8 34 1 0 0 0 0 9 10 1 0 0 0 0 9 12 1 0 0 0 0 9 16 1 0 0 0 0 9 38 1 0 0 0 0 10 14 1 0 0 0 0 10 39 1 0 0 0 0 11 13 1 0 0 0 0 11 15 1 0 0 0 0 12 13 1 0 0 0 0 12 40 1 0 0 0 0 13 41 1 0 0 0 0 14 17 1 0 0 0 0 14 18 1 0 0 0 0 14 42 1 0 0 0 0 15 19 1 0 0 0 0 15 20 1 0 0 0 0 15 43 1 0 0 0 0 16 44 1 0 0 0 0 16 45 1 0 0 0 0 16 46 1 0 0 0 0 17 47 1 0 0 0 0 17 48 1 0 0 0 0 17 49 1 0 0 0 0 18 21 2 0 0 0 0 18 50 1 0 0 0 0 19 51 1 0 0 0 0 19 52 1 0 0 0 0 19 53 1 0 0 0 0 21 23 1 0 0 0 0 21 56 1 0 0 0 0 22 57 1 0 0 0 0 22 58 1 0 0 0 0 22 59 1 0 0 0 0 23 24 1 0 0 0 0 23 60 1 0 0 0 0 24 26 1 0 0 0 0 24 61 1 0 0 0 0 25 27 1 0 0 0 0 25 30 1 0 0 0 0 25 62 1 0 0 0 0 26 28 1 0 0 0 0 26 63 1 0 0 0 0 26 64 1 0 0 0 0 27 29 1 0 0 0 0 27 65 1 0 0 0 0 27 66 1 0 0 0 0 28 29 1 0 0 0 0 28 67 1 0 0 0 0 28 68 1 0 0 0 0 29 69 1 0 0 0 0 29 70 1 0 0 0 0 30 31 2 0 0 0 0 30 32 1 0 0 0 0 31 35 1 0 0 0 0 31 71 1 0 0 0 0 32 36 2 0 0 0 0 32 72 1 0 0 0 0 33 73 1 0 0 0 0 33 74 1 0 0 0 0 33 75 1 0 0 0 0 34 76 1 0 0 0 0 34 77 1 0 0 0 0 34 78 1 0 0 0 0 35 37 2 0 0 0 0 35 79 1 0 0 0 0 36 37 1 0 0 0 0 36 80 1 0 0 0 0 37 81 1 0 0 0 0 M END > DB02859 > drugbank > PUBCHEM > https://pubchem.ncbi.nlm.nih.gov/rest/pug/compound/inchikey/WPMGNXPRKGXGBO-OFQQMTDKSA-N/SDF?record_type=3d > [H]\C1=C([H])/[C@@]([H])(OC)[C@]([H])(CCCC[C@]([H])(OC(=O)[C@@]([H])(C)[C@@]2(O)O[C@]([H])([C@@]([H])(C)[C@]([H])(O)[C@@]2([H])OC)[C@@]1([H])C)C1=CC=CC=C1)OC > InChI=1S/C29H44O8/c1-18-16-17-24(34-5)23(33-4)15-11-10-14-22(21-12-8-7-9-13-21)36-28(31)20(3)29(32)27(35-6)25(30)19(2)26(18)37-29/h7-9,12-13,16-20,22-27,30,32H,10-11,14-15H2,1-6H3/b17-16+/t18-,19-,20+,22-,23-,24+,25-,26-,27+,29+/m0/s1 > WPMGNXPRKGXGBO-OFQQMTDKSA-N > C29H44O8 > 520.6549 > 520.303618384 > 7 > 81 > -0.000250379255044432 > 57.918883554579125 > 1 > 2 > 0 > 0 > (1R,2S,5S,10S,11R,12E,14S,15S,16S,17S,18R)-1,17-dihydroxy-10,11,18-trimethoxy-2,14,16-trimethyl-5-phenyl-4,19-dioxabicyclo[13.3.1]nonadec-12-en-3-one > 3.67 > 4.494098698999999 > -4.75 > 0 > 0 > 3 > 0 > 13.81580140436749 > 10.601558222557376 > -3.363801172215131 > 103.68000000000002 > 139.9352 > 4 > 0 > 9.16e-03 g/l > tetrahydrofolic acid > 0 $$$$