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0 0 2 0 0 0 0 0 0 0 0 0 1.5784 1.8760 -1.4755 C 0 0 2 0 0 0 0 0 0 0 0 0 5.2785 2.4712 -0.6488 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7275 -0.7178 0.5041 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2707 1.8278 0.3012 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0468 0.8397 1.6272 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6282 0.1100 2.7981 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8481 -2.2160 -0.1376 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2450 2.0690 1.8834 C 0 0 1 0 0 0 0 0 0 0 0 0 3.4599 0.7180 -2.7780 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6532 -0.3525 -0.9466 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2132 -0.0376 -1.7403 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.9909 1.7679 2.7410 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1136 3.1302 2.5603 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4763 0.5802 -2.3423 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.5772 0.7451 -1.2964 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.4611 -1.1303 -0.0193 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.7919 -0.5618 -0.5305 C 0 0 1 0 0 0 0 0 0 0 0 0 7.2452 -2.4673 -1.7832 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6316 -2.5105 0.6098 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1183 2.6522 3.2666 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0279 2.4202 -2.1172 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9331 -4.7512 -0.0315 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0371 3.7998 2.9756 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.3371 2.6248 -2.8174 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4831 -5.6158 -1.1709 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6988 -5.0459 1.2633 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4346 -4.9272 0.0528 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7186 -5.3061 1.1185 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4365 2.2105 0.3875 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3527 2.7408 -2.2094 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2375 -0.1400 1.1565 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1119 -0.2012 -1.6036 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0017 -1.8775 2.2637 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3737 2.7327 -0.8228 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6421 2.3757 -1.6792 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1585 3.5404 -0.4434 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3348 -1.5662 0.8287 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0964 2.1939 1.3213 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3068 2.0618 0.0379 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9343 0.0047 3.6372 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5396 0.5937 3.1664 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3415 -3.1181 0.2443 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7687 -2.3965 -0.1022 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1353 -2.1168 -1.1900 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0986 2.5070 0.9406 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2945 -0.2997 -2.4163 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8653 0.8435 -3.6889 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5080 0.8063 -3.0770 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2026 -0.1036 -1.9120 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7060 -0.0458 -0.9722 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6692 -1.9951 3.8177 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5827 -0.2819 -2.6051 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3129 3.0535 -3.0255 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7269 1.7071 3.8043 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4412 0.8149 2.4437 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5524 4.0632 2.6835 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 3.3598 1.9592 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4513 2.8184 3.5549 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8565 -0.0656 -3.1444 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3103 1.5340 -0.5793 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0367 -0.4704 0.7439 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3004 -1.2764 -1.1884 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7497 -2.2738 -2.7395 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3024 -2.1913 -1.8423 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1744 -3.5358 -1.5631 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6512 -2.7992 0.9960 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3247 -2.4314 1.4546 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4708 1.7143 -3.5707 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2170 0.3187 1.1665 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9594 3.6814 3.5514 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5614 4.7390 3.2688 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2892 3.8107 1.9121 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.3057 2.1579 -3.8051 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.1479 2.2040 -2.2175 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.5171 3.6962 -2.9439 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5578 -5.4440 -1.3030 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3236 -6.6835 -0.9848 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0133 -5.3566 -2.1274 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7470 -4.7369 1.1711 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6832 -6.1173 1.4950 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2979 -4.5226 2.1379 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8780 -4.7050 -0.8574 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3614 -5.3838 1.0463 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1718 -5.5468 2.0722 H 0 0 0 0 0 0 0 0 0 0 0 0 1 19 1 0 0 0 0 1 31 1 0 0 0 0 2 20 1 0 0 0 0 2 71 1 0 0 0 0 3 21 1 0 0 0 0 3 73 1 0 0 0 0 4 30 1 0 0 0 0 4 38 1 0 0 0 0 5 31 1 0 0 0 0 5 36 1 0 0 0 0 6 32 1 0 0 0 0 6 40 1 0 0 0 0 7 34 1 0 0 0 0 7 88 1 0 0 0 0 8 35 1 0 0 0 0 8 41 1 0 0 0 0 9 37 1 0 0 0 0 9 89 1 0 0 0 0 10 39 1 0 0 0 0 10 42 1 0 0 0 0 11 40 2 0 0 0 0 12 41 2 0 0 0 0 13 17 1 0 0 0 0 13 20 1 0 0 0 0 13 23 1 0 0 0 0 13 27 1 0 0 0 0 14 15 1 0 0 0 0 14 16 1 0 0 0 0 14 22 1 0 0 0 0 14 49 1 0 0 0 0 15 21 1 0 0 0 0 15 29 1 0 0 0 0 15 50 1 0 0 0 0 16 18 1 0 0 0 0 16 23 2 0 0 0 0 17 19 1 0 0 0 0 17 25 2 0 0 0 0 18 24 1 0 0 0 0 18 30 1 0 0 0 0 18 51 1 0 0 0 0 19 21 1 0 0 0 0 19 52 1 0 0 0 0 20 26 1 0 0 0 0 20 53 1 0 0 0 0 21 54 1 0 0 0 0 22 24 1 0 0 0 0 22 55 1 0 0 0 0 22 56 1 0 0 0 0 23 57 1 0 0 0 0 24 58 1 0 0 0 0 24 59 1 0 0 0 0 25 26 1 0 0 0 0 25 28 1 0 0 0 0 26 60 1 0 0 0 0 26 61 1 0 0 0 0 27 62 1 0 0 0 0 27 63 1 0 0 0 0 27 64 1 0 0 0 0 28 32 1 0 0 0 0 28 33 1 0 0 0 0 28 65 1 0 0 0 0 29 66 1 0 0 0 0 29 67 1 0 0 0 0 29 68 1 0 0 0 0 30 69 1 0 0 0 0 30 70 1 0 0 0 0 31 34 1 0 0 0 0 31 72 1 0 0 0 0 32 74 1 0 0 0 0 32 75 1 0 0 0 0 33 76 1 0 0 0 0 33 77 1 0 0 0 0 33 78 1 0 0 0 0 34 35 1 0 0 0 0 34 79 1 0 0 0 0 35 37 1 0 0 0 0 35 80 1 0 0 0 0 36 37 1 0 0 0 0 36 39 1 0 0 0 0 36 81 1 0 0 0 0 37 82 1 0 0 0 0 38 83 1 0 0 0 0 38 84 1 0 0 0 0 38 85 1 0 0 0 0 39 86 1 0 0 0 0 39 87 1 0 0 0 0 40 43 1 0 0 0 0 41 44 1 0 0 0 0 42 45 1 0 0 0 0 42 46 1 0 0 0 0 42 47 1 0 0 0 0 43 90 1 0 0 0 0 43 91 1 0 0 0 0 43 92 1 0 0 0 0 44 93 1 0 0 0 0 44 94 1 0 0 0 0 44 95 1 0 0 0 0 45 96 1 0 0 0 0 45 97 1 0 0 0 0 45 98 1 0 0 0 0 46 99 1 0 0 0 0 46100 1 0 0 0 0 46101 1 0 0 0 0 47 48 2 0 0 0 0 47102 1 0 0 0 0 48103 1 0 0 0 0 48104 1 0 0 0 0 M END > DB01780 > drugbank > PUBCHEM > https://pubchem.ncbi.nlm.nih.gov/rest/pug/compound/inchikey/KXTYBXCEQOANSX-WYKQKOHHSA-N/SDF?record_type=3d > [H]\C1=C2/[C@@]([H])(COC)CC[C@@]2([H])[C@@]([H])(C)[C@@]([H])(O)[C@]([H])(O[C@@]2([H])O[C@]([H])(COC(C)(C)C=C)[C@@]([H])(O)[C@]([H])(OC(C)=O)[C@@]2([H])O)C2=C(C[C@]([H])(O)[C@]12C)[C@]([H])(C)COC(C)=O > InChI=1S/C36H56O12/c1-10-35(6,7)45-17-26-30(41)33(46-21(5)38)31(42)34(47-26)48-32-28-24(18(2)15-44-20(4)37)13-27(39)36(28,8)14-25-22(16-43-9)11-12-23(25)19(3)29(32)40/h10,14,18-19,22-23,26-27,29-34,39-42H,1,11-13,15-17H2,2-9H3/b25-14-/t18-,19-,22-,23+,26-,27+,29-,30-,31-,32-,33+,34-,36+/m1/s1 > KXTYBXCEQOANSX-WYKQKOHHSA-N > C36H56O12 > 680.8226 > 680.377177256 > 10 > 104 > -6.779164536973917e-06 > 72.71394554277813 > 0 > 4 > 0 > 0 > (2S)-2-[(1E,3R,4S,8R,9R,10R,11S,14S)-8-{[(2S,3R,4S,5R,6R)-4-(acetyloxy)-3,5-dihydroxy-6-{[(2-methylbut-3-en-2-yl)oxy]methyl}oxan-2-yl]oxy}-4,9-dihydroxy-14-(methoxymethyl)-3,10-dimethyltricyclo[9.3.0.0^{3,7}]tetradeca-1,6-dien-6-yl]propyl acetate > 2.42 > 1.3542345273333347 > -3.90 > 1 > 0 > 4 > 0 > 13.11468924113822 > 12.244497904529654 > -3.0107386395892135 > 170.43999999999997 > 175.76120000000003 > 14 > 0 > 8.49e-02 g/l > biotin > 0 $$$$