10621 -OEChem-10051723563D 77 81 0 1 0 0 0 0 0999 V2000 3.4756 0.0511 -0.0834 O 0 0 0 0 0 0 0 0 0 0 0 0 1.8137 -1.9432 0.8519 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0094 -4.1175 1.3582 O 0 0 0 0 0 0 0 0 0 0 0 0 5.1046 -2.8194 -1.6709 O 0 0 0 0 0 0 0 0 0 0 0 0 3.5980 2.3495 -0.4662 O 0 0 0 0 0 0 0 0 0 0 0 0 6.8905 -0.6248 -2.2625 O 0 0 0 0 0 0 0 0 0 0 0 0 5.3711 1.8741 -2.6199 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.1104 -2.9867 3.7514 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.2108 -1.7317 2.4255 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.3967 -3.4208 0.1324 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.1128 1.7749 -0.5943 O 0 0 0 0 0 0 0 0 0 0 0 0 0.9400 4.7043 2.6926 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.6411 4.4151 2.5010 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.4956 -0.7086 -2.6300 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.2236 -1.1964 0.0931 O 0 0 0 0 0 0 0 0 0 0 0 0 3.5872 -1.2695 -0.6167 C 0 0 1 0 0 0 0 0 0 0 0 0 5.0268 -1.5315 -1.0655 C 0 0 2 0 0 0 0 0 0 0 0 0 5.4834 -0.4727 -2.0692 C 0 0 1 0 0 0 0 0 0 0 0 0 5.1894 0.9377 -1.5580 C 0 0 2 0 0 0 0 0 0 0 0 0 0.1581 -2.1987 2.5905 C 0 0 1 0 0 0 0 0 0 0 0 0 1.3505 -2.8244 1.8692 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.0738 -2.1683 1.6844 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.3561 -3.5520 1.0979 C 0 0 2 0 0 0 0 0 0 0 0 0 3.7511 1.0581 -1.0544 C 0 0 1 0 0 0 0 0 0 0 0 0 3.1489 -2.2438 0.4721 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0885 -4.1148 0.4401 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.2793 -5.5538 -0.0311 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3640 2.6478 0.0435 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2218 2.0785 -0.5203 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0360 2.3737 0.0071 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2505 3.5198 1.1268 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2509 1.6681 0.2753 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.1487 3.2646 1.0785 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6549 3.0370 0.8192 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9939 3.8347 1.6455 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4924 3.6298 1.5723 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3862 1.0311 -0.4981 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2956 0.1998 0.1558 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5226 1.2758 -1.8645 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3418 -0.3866 -0.5566 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5686 0.6892 -2.5771 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4782 -0.1420 -1.9231 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.5637 -0.4075 -4.0224 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8872 -1.3657 -1.4579 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7023 -1.5352 -0.2012 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0213 -0.6387 -3.0494 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8968 1.2150 -0.7674 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3858 -1.1809 2.9279 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1485 -2.9849 2.6054 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9268 -1.4457 0.8720 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7213 -4.2227 1.8845 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0925 0.9562 -1.9258 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7984 -2.1320 1.3489 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2072 -3.2765 0.1108 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1824 -3.5159 -0.4391 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0798 -5.6312 -0.7727 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5158 -6.2125 0.8118 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6461 -5.9343 -0.4773 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4974 -2.8315 -2.4304 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3318 -0.4657 -1.4108 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7591 1.6394 -3.3382 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6700 -2.9346 4.3291 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0014 -0.8565 2.7940 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0765 -2.8408 -0.5794 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2506 1.4130 -1.3756 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1447 3.9598 1.5618 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9712 0.9939 1.0977 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5071 2.9427 1.5015 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9199 3.7335 0.0150 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1912 0.0139 1.2218 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8346 1.9298 -2.3934 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0294 4.7960 3.0119 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6142 0.9262 -3.6344 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9723 -1.2511 1.0310 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.7390 0.6597 -4.1964 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6841 -0.7787 -4.5592 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.4306 -0.9415 -4.4255 H 0 0 0 0 0 0 0 0 0 0 0 0 1 16 1 0 0 0 0 1 24 1 0 0 0 0 2 21 1 0 0 0 0 2 25 1 0 0 0 0 3 21 1 0 0 0 0 3 26 1 0 0 0 0 4 17 1 0 0 0 0 4 59 1 0 0 0 0 5 24 1 0 0 0 0 5 28 1 0 0 0 0 6 18 1 0 0 0 0 6 60 1 0 0 0 0 7 19 1 0 0 0 0 7 61 1 0 0 0 0 8 20 1 0 0 0 0 8 62 1 0 0 0 0 9 22 1 0 0 0 0 9 63 1 0 0 0 0 10 23 1 0 0 0 0 10 64 1 0 0 0 0 11 30 1 0 0 0 0 11 32 1 0 0 0 0 12 35 1 0 0 0 0 12 72 1 0 0 0 0 13 36 2 0 0 0 0 14 42 1 0 0 0 0 14 43 1 0 0 0 0 15 40 1 0 0 0 0 15 74 1 0 0 0 0 16 17 1 0 0 0 0 16 25 1 0 0 0 0 16 44 1 0 0 0 0 17 18 1 0 0 0 0 17 45 1 0 0 0 0 18 19 1 0 0 0 0 18 46 1 0 0 0 0 19 24 1 0 0 0 0 19 47 1 0 0 0 0 20 21 1 0 0 0 0 20 22 1 0 0 0 0 20 48 1 0 0 0 0 21 49 1 0 0 0 0 22 23 1 0 0 0 0 22 50 1 0 0 0 0 23 26 1 0 0 0 0 23 51 1 0 0 0 0 24 52 1 0 0 0 0 25 53 1 0 0 0 0 25 54 1 0 0 0 0 26 27 1 0 0 0 0 26 55 1 0 0 0 0 27 56 1 0 0 0 0 27 57 1 0 0 0 0 27 58 1 0 0 0 0 28 29 1 0 0 0 0 28 31 2 0 0 0 0 29 30 2 0 0 0 0 29 65 1 0 0 0 0 30 33 1 0 0 0 0 31 35 1 0 0 0 0 31 66 1 0 0 0 0 32 34 1 0 0 0 0 32 37 1 0 0 0 0 32 67 1 0 0 0 0 33 35 2 0 0 0 0 33 36 1 0 0 0 0 34 36 1 0 0 0 0 34 68 1 0 0 0 0 34 69 1 0 0 0 0 37 38 2 0 0 0 0 37 39 1 0 0 0 0 38 40 1 0 0 0 0 38 70 1 0 0 0 0 39 41 2 0 0 0 0 39 71 1 0 0 0 0 40 42 2 0 0 0 0 41 42 1 0 0 0 0 41 73 1 0 0 0 0 43 75 1 0 0 0 0 43 76 1 0 0 0 0 43 77 1 0 0 0 0 M END > DB04703 > drugbank > PUBCHEM > https://pubchem.ncbi.nlm.nih.gov/rest/pug/compound/inchikey/QUQPHWDTPGMPEX-QJBIFVCTSA-N/SDF?record_type=3d > COC1=CC=C(C=C1O)[C@@H]1CC(=O)C2=C(O1)C=C(O[C@@H]1O[C@H](CO[C@@H]3O[C@@H](C)[C@H](O)[C@@H](O)[C@H]3O)[C@@H](O)[C@H](O)[C@H]1O)C=C2O > InChI=1S/C28H34O15/c1-10-21(32)23(34)25(36)27(40-10)39-9-19-22(33)24(35)26(37)28(43-19)41-12-6-14(30)20-15(31)8-17(42-18(20)7-12)11-3-4-16(38-2)13(29)5-11/h3-7,10,17,19,21-30,32-37H,8-9H2,1-2H3/t10-,17-,19+,21-,22+,23+,24-,25+,26+,27+,28+/m0/s1 > QUQPHWDTPGMPEX-QJBIFVCTSA-N > C28H34O15 > 610.5606 > 610.189770418 > 15 > 77 > -0.02562739736358735 > 58.869181646947794 > 0 > 8 > 0 > 0 > (2S)-5-hydroxy-2-(3-hydroxy-4-methoxyphenyl)-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}-3,4-dihydro-2H-1-benzopyran-4-one > -0.27 > -0.31455698766666607 > -2.36 > 1 > 0 > 5 > 0 > 9.819837030926854 > 8.609445995469539 > -3.612182351683661 > 234.28999999999996 > 140.76700000000002 > 7 > 0 > 2.69e+00 g/l > tetrahydrofolic acid > 0 $$$$