5280805 -OEChem-10051719403D 73 77 0 1 0 0 0 0 0999 V2000 0.9151 -0.1224 1.7544 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8004 2.5595 1.0179 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.3404 3.5102 0.6376 O 0 0 0 0 0 0 0 0 0 0 0 0 3.0158 2.1502 3.7129 O 0 0 0 0 0 0 0 0 0 0 0 0 4.8927 0.1836 2.7303 O 0 0 0 0 0 0 0 0 0 0 0 0 1.1682 -2.3514 1.1129 O 0 0 0 0 0 0 0 0 0 0 0 0 3.6097 -2.4618 2.5396 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0283 5.4197 -1.0632 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3419 3.6182 -3.1519 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.8002 1.8138 -2.6027 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.4889 -1.5897 -1.3258 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.1239 -2.2225 2.6830 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.6961 -1.8590 2.9805 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.1692 -0.8904 -0.9552 O 0 0 0 0 0 0 0 0 0 0 0 0 3.2656 0.3677 -3.2321 O 0 0 0 0 0 0 0 0 0 0 0 0 3.9451 -2.0203 -4.4801 O 0 0 0 0 0 0 0 0 0 0 0 0 1.2160 0.9028 2.7027 C 0 0 1 0 0 0 0 0 0 0 0 0 2.7199 1.1870 2.7050 C 0 0 2 0 0 0 0 0 0 0 0 0 3.5131 -0.0910 2.9787 C 0 0 1 0 0 0 0 0 0 0 0 0 3.0507 -1.2336 2.0745 C 0 0 2 0 0 0 0 0 0 0 0 0 0.5277 4.1316 -0.7940 C 0 0 1 0 0 0 0 0 0 0 0 0 0.0765 3.7131 0.6041 C 0 0 2 0 0 0 0 0 0 0 0 0 0.0508 3.1278 -1.8451 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.4533 2.8807 -1.7234 C 0 0 2 0 0 0 0 0 0 0 0 0 1.5279 -1.3673 2.0821 C 0 0 1 0 0 0 0 0 0 0 0 0 0.4085 2.1380 2.3165 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8123 2.5152 -0.2765 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.3207 2.4023 -0.0726 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0704 -2.0952 0.5659 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2634 -1.8822 -0.7485 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2373 -2.0358 1.4789 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5374 -1.7386 0.8583 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8392 -1.9149 -1.7260 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5948 -1.5299 -0.5178 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6980 -1.6637 1.6325 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8155 -1.2441 -1.1299 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5428 -0.7476 -2.0237 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1798 -3.1132 -2.3539 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9178 -1.3783 1.0179 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9767 -1.1688 -0.3604 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5867 -0.7787 -2.9485 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2234 -3.1442 -3.2789 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9270 -1.9769 -3.5761 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8810 0.5830 3.6984 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0460 1.6070 1.7459 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4402 -0.3805 4.0342 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4206 -1.0834 1.0531 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6173 4.2301 -0.8482 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2912 4.5308 1.3033 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5944 2.1876 -1.7370 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0034 3.7701 -2.0542 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1907 -1.7127 3.0677 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6540 1.8703 2.3174 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5692 2.9467 3.0383 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3741 1.5428 -0.0180 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5426 2.1284 0.9648 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7724 1.6575 -0.7298 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8095 3.3663 -0.2526 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7336 1.7856 4.5691 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1515 0.9212 3.3091 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2966 -2.6111 3.4480 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9806 5.3889 -0.8707 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0954 4.4815 -3.2491 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7697 1.7715 -2.6522 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8634 -1.0785 -2.2033 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2956 0.1811 -1.5208 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6405 -4.0311 -2.1326 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8271 -1.3175 1.6114 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4837 -4.0809 -3.7643 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6008 -1.7621 3.3238 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.8651 -0.8754 -0.2759 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1417 0.1495 -3.5888 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1001 -1.1327 -4.8413 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 59 1 0 0 0 0 5 19 1 0 0 0 0 5 60 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 61 1 0 0 0 0 8 21 1 0 0 0 0 8 62 1 0 0 0 0 9 23 1 0 0 0 0 9 63 1 0 0 0 0 10 24 1 0 0 0 0 10 64 1 0 0 0 0 11 30 1 0 0 0 0 11 34 1 0 0 0 0 12 31 2 0 0 0 0 13 35 1 0 0 0 0 13 70 1 0 0 0 0 14 40 1 0 0 0 0 14 71 1 0 0 0 0 15 41 1 0 0 0 0 15 72 1 0 0 0 0 16 43 1 0 0 0 0 16 73 1 0 0 0 0 17 18 1 0 0 0 0 17 26 1 0 0 0 0 17 44 1 0 0 0 0 18 19 1 0 0 0 0 18 45 1 0 0 0 0 19 20 1 0 0 0 0 19 46 1 0 0 0 0 20 25 1 0 0 0 0 20 47 1 0 0 0 0 21 22 1 0 0 0 0 21 23 1 0 0 0 0 21 48 1 0 0 0 0 22 49 1 0 0 0 0 23 24 1 0 0 0 0 23 50 1 0 0 0 0 24 27 1 0 0 0 0 24 51 1 0 0 0 0 25 52 1 0 0 0 0 26 53 1 0 0 0 0 26 54 1 0 0 0 0 27 28 1 0 0 0 0 27 55 1 0 0 0 0 28 56 1 0 0 0 0 28 57 1 0 0 0 0 28 58 1 0 0 0 0 29 30 2 0 0 0 0 29 31 1 0 0 0 0 30 33 1 0 0 0 0 31 32 1 0 0 0 0 32 34 1 0 0 0 0 32 35 2 0 0 0 0 33 37 2 0 0 0 0 33 38 1 0 0 0 0 34 36 2 0 0 0 0 35 39 1 0 0 0 0 36 40 1 0 0 0 0 36 65 1 0 0 0 0 37 41 1 0 0 0 0 37 66 1 0 0 0 0 38 42 2 0 0 0 0 38 67 1 0 0 0 0 39 40 2 0 0 0 0 39 68 1 0 0 0 0 41 43 2 0 0 0 0 42 43 1 0 0 0 0 42 69 1 0 0 0 0 M END > DB01698 > drugbank > PUBCHEM > https://pubchem.ncbi.nlm.nih.gov/rest/pug/compound/inchikey/IKGXIBQEEMLURG-NVPNHPEKSA-N/SDF?record_type=3d > C[C@@H]1O[C@@H](OC[C@H]2O[C@@H](OC3=C(OC4=CC(O)=CC(O)=C4C3=O)C3=CC(O)=C(O)C=C3)[C@H](O)[C@@H](O)[C@@H]2O)[C@H](O)[C@H](O)[C@H]1O > InChI=1S/C27H30O16/c1-8-17(32)20(35)22(37)26(40-8)39-7-15-18(33)21(36)23(38)27(42-15)43-25-19(34)16-13(31)5-10(28)6-14(16)41-24(25)9-2-3-11(29)12(30)4-9/h2-6,8,15,17-18,20-23,26-33,35-38H,7H2,1H3/t8-,15+,17-,18+,20+,21-,22+,23+,26+,27-/m0/s1 > IKGXIBQEEMLURG-NVPNHPEKSA-N > C27H30O16 > 610.5175 > 610.153384912 > 16 > 73 > -0.935772864711744 > 57.078103361322206 > 0 > 10 > 0 > 0 > 2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-3-{[(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 > 0.15 > -0.8687609749999999 > -2.24 > 1 > -1 > 5 > -1 > 7.872507279445984 > 6.372405087704667 > -3.676496932449043 > 265.52 > 140.14509999999996 > 6 > 0 > 3.54e+00 g/l > tetrahydrofolic acid > 0 $$$$