499953 -OEChem-10051720343D 59 62 0 1 0 0 0 0 0999 V2000 3.9875 -0.1979 0.1769 O 0 0 0 0 0 0 0 0 0 0 0 0 2.6294 -2.2967 -1.6032 O 0 0 0 0 0 0 0 0 0 0 0 0 0.5519 -0.7218 1.7083 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.0818 -0.1327 -1.6975 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.8381 -0.4884 -0.8121 O 0 0 0 0 0 0 0 0 0 0 0 0 2.9529 -0.0494 2.2370 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.7010 4.5106 0.0803 O 0 0 0 0 0 0 0 0 0 0 0 0 1.8412 1.0065 -0.2235 C 0 0 1 0 0 0 0 0 0 0 0 0 2.6976 -0.2074 -0.4684 C 0 0 1 0 0 0 0 0 0 0 0 0 2.5047 0.8006 -1.5655 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3295 0.8820 -0.1363 C 0 0 1 0 0 0 0 0 0 0 0 0 2.0828 -1.5706 -0.5012 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.0850 -0.5299 0.4293 C 0 0 1 0 0 0 0 0 0 0 0 0 0.5280 -1.5969 -0.5514 C 0 0 2 0 0 0 0 0 0 0 0 0 1.7311 0.4220 -2.7839 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6392 1.7195 -1.8871 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6198 -0.5512 0.7189 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.3312 2.0803 0.5184 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5140 0.0856 -0.3628 C 0 0 1 0 0 0 0 0 0 0 0 0 0.0870 -3.0485 -0.3163 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7681 1.5818 -0.1280 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6384 2.4115 0.4680 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3201 -1.8395 1.0487 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7761 -0.7458 -0.2644 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9512 -0.1150 1.5326 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5488 -1.9641 0.5368 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0990 3.7125 1.0779 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3532 -0.1157 2.0618 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5457 -3.0416 0.7066 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2403 1.7831 0.4195 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0466 0.9572 -1.1586 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4008 -2.1152 0.3964 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1591 -1.4093 -1.5571 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7914 -0.0992 -2.6751 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4776 1.3319 -3.3434 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3601 -0.1805 -3.4495 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3678 1.2179 -2.5332 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2776 2.6109 -2.4117 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1725 2.0707 -0.9966 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7642 0.0096 1.6579 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3430 2.7760 1.0154 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6713 -3.7483 -0.9243 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2121 -3.3419 0.7307 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9532 -3.2028 -0.6134 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0864 -2.1274 -2.3901 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3408 0.0421 2.2712 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6190 1.6666 0.5630 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0841 2.0595 -1.0643 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8942 -2.5673 1.7276 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7176 0.2875 -2.3013 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2687 4.2852 1.5039 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8186 3.5350 1.8846 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8984 0.7464 1.6693 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8537 -1.0472 1.7855 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3285 -0.0441 3.1530 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1675 -3.8375 1.3562 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7961 -3.4872 -0.2612 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4638 -2.6487 1.1543 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5935 4.1621 -0.0850 H 0 0 0 0 0 0 0 0 0 0 0 0 1 9 1 0 0 0 0 1 25 1 0 0 0 0 2 12 1 0 0 0 0 2 45 1 0 0 0 0 3 13 1 0 0 0 0 3 46 1 0 0 0 0 4 19 1 0 0 0 0 4 50 1 0 0 0 0 5 24 2 0 0 0 0 6 25 2 0 0 0 0 7 27 1 0 0 0 0 7 59 1 0 0 0 0 8 9 1 0 0 0 0 8 10 1 0 0 0 0 8 11 1 0 0 0 0 8 30 1 0 0 0 0 9 10 1 0 0 0 0 9 12 1 0 0 0 0 10 15 1 0 0 0 0 10 16 1 0 0 0 0 11 13 1 0 0 0 0 11 18 1 0 0 0 0 11 31 1 0 0 0 0 12 14 1 0 0 0 0 12 32 1 0 0 0 0 13 14 1 0 0 0 0 13 17 1 0 0 0 0 14 20 1 0 0 0 0 14 33 1 0 0 0 0 15 34 1 0 0 0 0 15 35 1 0 0 0 0 15 36 1 0 0 0 0 16 37 1 0 0 0 0 16 38 1 0 0 0 0 16 39 1 0 0 0 0 17 19 1 0 0 0 0 17 23 1 0 0 0 0 17 40 1 0 0 0 0 18 22 2 0 0 0 0 18 41 1 0 0 0 0 19 21 1 0 0 0 0 19 24 1 0 0 0 0 20 42 1 0 0 0 0 20 43 1 0 0 0 0 20 44 1 0 0 0 0 21 22 1 0 0 0 0 21 47 1 0 0 0 0 21 48 1 0 0 0 0 22 27 1 0 0 0 0 23 26 2 0 0 0 0 23 49 1 0 0 0 0 24 26 1 0 0 0 0 25 28 1 0 0 0 0 26 29 1 0 0 0 0 27 51 1 0 0 0 0 27 52 1 0 0 0 0 28 53 1 0 0 0 0 28 54 1 0 0 0 0 28 55 1 0 0 0 0 29 56 1 0 0 0 0 29 57 1 0 0 0 0 29 58 1 0 0 0 0 M END > DB04376 > drugbank > PUBCHEM > https://pubchem.ncbi.nlm.nih.gov/rest/pug/compound/inchikey/SDSVJYOOAPRSDA-RPCQODIISA-N/SDF?record_type=3d > [H][C@]12[C@]3([H])C=C(CO)C[C@]4(O)C(=O)C(C)=C[C@@]4([H])[C@@]3(O)[C@]([H])(C)[C@@]([H])(O)[C@@]1(OC(C)=O)C2(C)C > InChI=1S/C22H30O7/c1-10-6-15-20(27,17(10)25)8-13(9-23)7-14-16-19(4,5)22(16,29-12(3)24)18(26)11(2)21(14,15)28/h6-7,11,14-16,18,23,26-28H,8-9H2,1-5H3/t11-,14+,15-,16-,18-,20-,21-,22-/m1/s1 > SDSVJYOOAPRSDA-RPCQODIISA-N > C22H30O7 > 406.4694 > 406.199153314 > 6 > 59 > -3.329476525105418e-06 > 43.10427211671025 > 1 > 4 > 0 > 1 > (1S,2S,6R,10S,11R,13S,14R,15R)-1,6,14-trihydroxy-8-(hydroxymethyl)-4,12,12,15-tetramethyl-5-oxotetracyclo[8.5.0.0^{2,6}.0^{11,13}]pentadeca-3,8-dien-13-yl acetate > 0.63 > -0.3397573340000003 > -2.45 > 0 > 0 > 4 > 0 > 13.507530535424806 > 12.53587869153182 > -2.7316135453168844 > 124.29000000000002 > 104.92889999999997 > 3 > 1 > 1.44e+00 g/l > biotin > 0 $$$$