3087722 -OEChem-10061700233D 82 86 0 1 0 0 0 0 0999 V2000 -3.2823 0.0590 0.8202 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.9280 2.0442 -1.0985 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.8768 1.4355 -3.1371 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.1907 2.1950 0.1941 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.7603 2.4675 3.0395 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.4956 -1.0199 2.7336 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.7307 -0.0497 4.1728 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.0946 4.1899 -3.3862 O 0 0 0 0 0 0 0 0 0 0 0 0 0.9076 4.0127 -1.4615 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4838 1.2228 -1.6368 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0268 -0.7554 1.3083 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.0000 -3.9883 -0.6617 O 0 0 0 0 0 0 0 0 0 0 0 0 1.5122 -3.7685 -1.3854 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.6513 -5.9193 -2.5578 O 0 0 0 0 0 0 0 0 0 0 0 0 7.9202 1.5462 1.3029 O 0 0 0 0 0 0 0 0 0 0 0 0 5.4981 2.8364 1.7444 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.4018 0.5804 0.1019 C 0 0 1 0 0 0 0 0 0 0 0 0 -5.0272 1.7403 0.8802 C 0 0 2 0 0 0 0 0 0 0 0 0 -5.4129 1.3004 2.2927 C 0 0 1 0 0 0 0 0 0 0 0 0 -4.2550 0.5801 2.9835 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.3826 3.5917 -2.1213 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.4248 2.4986 -2.3501 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.1040 3.0094 -1.5167 C 0 0 1 0 0 0 0 0 0 0 0 0 0.4036 1.8275 -2.3436 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.6515 -0.4958 2.0806 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.9021 1.0246 -1.2692 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7260 0.8109 -2.5593 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.3098 -0.3152 -3.5017 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4921 -1.4717 1.9287 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2238 -0.8959 2.0085 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7347 -2.5094 1.0276 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8019 -1.3606 1.1850 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7109 -2.9760 0.2023 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5575 -2.3970 0.2855 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6565 -2.8662 -0.5722 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0674 -1.2010 0.5074 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9552 -2.1844 -0.3996 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0198 -3.7441 -1.6287 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3378 -0.4779 0.7169 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7109 -4.5362 -2.8845 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3260 0.8544 1.1370 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5571 -1.1230 0.4957 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5261 1.5374 1.3347 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7571 -0.4401 0.6934 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7416 0.8901 1.1129 C 0 0 0 0 0 0 0 0 0 0 0 0 8.4635 2.2405 0.1818 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1358 -0.2214 -0.0540 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3369 2.5894 0.9504 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.3057 0.6632 2.2794 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4910 1.3063 3.2880 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7705 4.3817 -1.4690 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2557 2.9195 -2.9297 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2920 2.6897 -0.4840 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7999 2.1905 -3.2997 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3562 -1.3254 1.9365 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7316 1.3963 -1.8815 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4537 0.1597 -1.7706 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0027 0.3489 -1.6028 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1555 -0.9860 -3.6890 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5118 -0.9082 -3.0901 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0040 0.0829 -4.4754 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.8123 1.4500 0.1305 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.4888 2.9078 2.5690 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9763 -0.5082 4.5810 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8968 3.4821 -4.0222 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7072 3.5996 -1.0928 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8991 0.5720 -2.2269 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0381 -0.0868 2.7103 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7207 -2.9657 0.9841 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7620 -2.5121 -1.0446 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0870 -2.6778 -1.8769 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9743 -4.0760 -1.2052 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4862 -4.3900 -3.6414 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7427 -4.2489 -3.3061 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3897 1.3816 1.3067 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6126 -2.1644 0.1903 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7008 -0.9518 0.5242 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9650 -6.0290 -1.8775 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4133 3.1410 1.8694 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7610 2.9947 -0.1866 H 0 0 0 0 0 0 0 0 0 0 0 0 8.7118 1.5366 -0.6188 H 0 0 0 0 0 0 0 0 0 0 0 0 9.3802 2.7434 0.5019 H 0 0 0 0 0 0 0 0 0 0 0 0 1 17 1 0 0 0 0 1 25 1 0 0 0 0 2 22 1 0 0 0 0 2 26 1 0 0 0 0 3 22 1 0 0 0 0 3 27 1 0 0 0 0 4 18 1 0 0 0 0 4 62 1 0 0 0 0 5 19 1 0 0 0 0 5 63 1 0 0 0 0 6 25 1 0 0 0 0 6 29 1 0 0 0 0 7 20 1 0 0 0 0 7 64 1 0 0 0 0 8 21 1 0 0 0 0 8 65 1 0 0 0 0 9 23 1 0 0 0 0 9 66 1 0 0 0 0 10 24 1 0 0 0 0 10 67 1 0 0 0 0 11 32 1 0 0 0 0 11 36 1 0 0 0 0 12 33 1 0 0 0 0 12 38 1 0 0 0 0 13 35 2 0 0 0 0 14 40 1 0 0 0 0 14 78 1 0 0 0 0 15 45 1 0 0 0 0 15 46 1 0 0 0 0 16 43 1 0 0 0 0 16 79 1 0 0 0 0 17 18 1 0 0 0 0 17 26 1 0 0 0 0 17 47 1 0 0 0 0 18 19 1 0 0 0 0 18 48 1 0 0 0 0 19 20 1 0 0 0 0 19 49 1 0 0 0 0 20 25 1 0 0 0 0 20 50 1 0 0 0 0 21 22 1 0 0 0 0 21 23 1 0 0 0 0 21 51 1 0 0 0 0 22 52 1 0 0 0 0 23 24 1 0 0 0 0 23 53 1 0 0 0 0 24 27 1 0 0 0 0 24 54 1 0 0 0 0 25 55 1 0 0 0 0 26 56 1 0 0 0 0 26 57 1 0 0 0 0 27 28 1 0 0 0 0 27 58 1 0 0 0 0 28 59 1 0 0 0 0 28 60 1 0 0 0 0 28 61 1 0 0 0 0 29 30 2 0 0 0 0 29 31 1 0 0 0 0 30 32 1 0 0 0 0 30 68 1 0 0 0 0 31 33 2 0 0 0 0 31 69 1 0 0 0 0 32 34 2 0 0 0 0 33 34 1 0 0 0 0 34 35 1 0 0 0 0 35 37 1 0 0 0 0 36 37 2 0 0 0 0 36 39 1 0 0 0 0 37 70 1 0 0 0 0 38 40 1 0 0 0 0 38 71 1 0 0 0 0 38 72 1 0 0 0 0 39 41 2 0 0 0 0 39 42 1 0 0 0 0 40 73 1 0 0 0 0 40 74 1 0 0 0 0 41 43 1 0 0 0 0 41 75 1 0 0 0 0 42 44 2 0 0 0 0 42 76 1 0 0 0 0 43 45 2 0 0 0 0 44 45 1 0 0 0 0 44 77 1 0 0 0 0 46 80 1 0 0 0 0 46 81 1 0 0 0 0 46 82 1 0 0 0 0 M END > DB13490 > drugbank > PUBCHEM > https://pubchem.ncbi.nlm.nih.gov/rest/pug/compound/inchikey/XYFLWVOTXWXNAM-WTNNCJBMSA-N/SDF?record_type=3d > COC1=CC=C(C=C1O)C1=CC(=O)C2=C(OCCO)C=C(O[C@@H]3O[C@H](CO[C@@H]4O[C@@H](C)[C@H](O)[C@@H](O)[C@H]4O)[C@@H](O)[C@H](O)[C@H]3O)C=C2O1 > InChI=1S/C30H36O16/c1-12-23(34)25(36)27(38)29(43-12)42-11-21-24(35)26(37)28(39)30(46-21)44-14-8-19(41-6-5-31)22-16(33)10-18(45-20(22)9-14)13-3-4-17(40-2)15(32)7-13/h3-4,7-10,12,21,23-32,34-39H,5-6,11H2,1-2H3/t12-,21+,23-,24+,25+,26-,27+,28+,29+,30+/m0/s1 > XYFLWVOTXWXNAM-WTNNCJBMSA-N > C30H36O16 > 652.602 > 652.200335079 > 16 > 82 > 64.7567305335578 > 0 > 8 > 0 > 0 > 2-(3-hydroxy-4-methoxyphenyl)-5-(2-hydroxyethoxy)-7-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-({[(2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy}methyl)oxan-2-yl]oxy}-4H-chromen-4-one > -0.12 > -1.637183860333334 > -2.78 > 1 > 5 > 0 > 11.91311343967378 > 9.546034681404393 > -2.754131168920253 > 243.51999999999995 > 153.16570000000007 > 10 > 0 > 1.08e+00 g/l > hidrosmin > 0 $$$$