36462 -OEChem-10051719223D 74 80 0 1 0 0 0 0 0999 V2000 -1.6347 -0.5692 1.0041 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3755 2.9435 1.4957 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.1272 0.7117 -0.2591 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.7766 0.8124 -0.4560 O 0 0 0 0 0 0 0 0 0 0 0 0 2.2938 2.5005 2.6887 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.8455 -2.1211 1.9691 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.8683 2.1550 -2.2108 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.3010 -0.5542 2.0585 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3822 -5.0574 -1.1457 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5412 -5.0440 -0.0777 O 0 0 0 0 0 0 0 0 0 0 0 0 6.3425 2.1982 0.9481 O 0 0 0 0 0 0 0 0 0 0 0 0 4.1498 0.6454 -3.0166 O 0 0 0 0 0 0 0 0 0 0 0 0 6.2546 1.9842 -1.8113 O 0 0 0 0 0 0 0 0 0 0 0 0 0.1687 0.9151 0.3959 C 0 0 1 0 0 0 0 0 0 0 0 0 1.0367 0.6999 1.6235 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.5963 -0.3560 0.0485 C 0 0 1 0 0 0 0 0 0 0 0 0 2.1686 -0.2998 1.3427 C 0 0 1 0 0 0 0 0 0 0 0 0 0.3247 -1.5645 0.0301 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6061 -1.5553 0.6627 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6030 2.1493 0.7990 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3552 2.1235 2.0062 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9208 -0.5468 0.3861 C 0 0 2 0 0 0 0 0 0 0 0 0 3.2541 0.3075 0.5041 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9694 -0.7865 1.4785 C 0 0 1 0 0 0 0 0 0 0 0 0 -5.5049 0.7154 0.1874 C 0 0 1 0 0 0 0 0 0 0 0 0 -5.3957 -0.5974 0.9554 C 0 0 2 0 0 0 0 0 0 0 0 0 -4.4077 0.7836 -0.8729 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.1353 -2.7367 -0.5987 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3971 -2.7212 0.6540 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5557 2.0826 -1.6542 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6762 -3.8517 -0.5870 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9061 -3.8445 0.0228 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1997 0.1942 -0.8807 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3051 0.9782 1.1193 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.8700 2.0381 -1.1937 C 0 0 1 0 0 0 0 0 0 0 0 0 5.3146 1.5431 0.3399 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2092 0.7590 -1.6602 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5703 -5.8077 -0.8217 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2667 1.4333 -1.0499 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.2279 2.0663 -1.8743 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1763 3.5965 1.1743 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4651 1.6773 -3.7240 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7919 1.2001 -0.4609 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4237 0.3026 2.4472 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9951 -0.2320 -0.9685 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5923 -0.6103 2.3084 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4333 1.9597 1.4862 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9700 2.7069 -0.0674 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9630 -1.3564 -0.3547 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7945 -0.1172 2.3303 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4126 1.5453 0.9026 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6998 -1.4483 0.3337 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5270 -0.0461 -1.5843 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1061 -2.7701 -1.0825 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3732 -2.7386 1.1286 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8280 2.1220 -2.4717 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3680 2.9602 -1.0234 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3912 -0.3086 -1.4013 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3641 1.0477 2.2022 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.7970 2.8905 -0.5058 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9283 -2.2349 2.2719 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.1914 -0.4024 1.6979 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2819 -6.6825 -0.2277 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0334 -6.1519 -1.7536 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.0360 1.9830 -1.1408 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.3277 1.2244 -2.5689 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.3575 2.9858 -2.4535 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9228 2.3716 -1.2203 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0925 3.9810 1.6307 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3420 3.7751 1.8600 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0060 4.1258 0.2314 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4150 1.7199 -3.4176 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5088 1.4479 -4.7921 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9456 2.6459 -3.5538 H 0 0 0 0 0 0 0 0 0 0 0 0 1 16 1 0 0 0 0 1 22 1 0 0 0 0 2 20 1 0 0 0 0 2 21 1 0 0 0 0 3 22 1 0 0 0 0 3 27 1 0 0 0 0 4 25 1 0 0 0 0 4 35 1 0 0 0 0 5 21 2 0 0 0 0 6 24 1 0 0 0 0 6 61 1 0 0 0 0 7 30 1 0 0 0 0 7 35 1 0 0 0 0 8 26 1 0 0 0 0 8 62 1 0 0 0 0 9 31 1 0 0 0 0 9 38 1 0 0 0 0 10 32 1 0 0 0 0 10 38 1 0 0 0 0 11 36 1 0 0 0 0 11 41 1 0 0 0 0 12 37 1 0 0 0 0 12 42 1 0 0 0 0 13 39 1 0 0 0 0 13 68 1 0 0 0 0 14 15 1 0 0 0 0 14 16 1 0 0 0 0 14 20 1 0 0 0 0 14 43 1 0 0 0 0 15 17 1 0 0 0 0 15 21 1 0 0 0 0 15 44 1 0 0 0 0 16 18 1 0 0 0 0 16 45 1 0 0 0 0 17 19 1 0 0 0 0 17 23 1 0 0 0 0 17 46 1 0 0 0 0 18 19 1 0 0 0 0 18 28 2 0 0 0 0 19 29 2 0 0 0 0 20 47 1 0 0 0 0 20 48 1 0 0 0 0 22 24 1 0 0 0 0 22 49 1 0 0 0 0 23 33 2 0 0 0 0 23 34 1 0 0 0 0 24 26 1 0 0 0 0 24 50 1 0 0 0 0 25 26 1 0 0 0 0 25 27 1 0 0 0 0 25 51 1 0 0 0 0 26 52 1 0 0 0 0 27 30 1 0 0 0 0 27 53 1 0 0 0 0 28 31 1 0 0 0 0 28 54 1 0 0 0 0 29 32 1 0 0 0 0 29 55 1 0 0 0 0 30 56 1 0 0 0 0 30 57 1 0 0 0 0 31 32 2 0 0 0 0 33 37 1 0 0 0 0 33 58 1 0 0 0 0 34 36 2 0 0 0 0 34 59 1 0 0 0 0 35 40 1 0 0 0 0 35 60 1 0 0 0 0 36 39 1 0 0 0 0 37 39 2 0 0 0 0 38 63 1 0 0 0 0 38 64 1 0 0 0 0 40 65 1 0 0 0 0 40 66 1 0 0 0 0 40 67 1 0 0 0 0 41 69 1 0 0 0 0 41 70 1 0 0 0 0 41 71 1 0 0 0 0 42 72 1 0 0 0 0 42 73 1 0 0 0 0 42 74 1 0 0 0 0 M END > DB00773 > drugbank > PUBCHEM > https://pubchem.ncbi.nlm.nih.gov/rest/pug/compound/inchikey/VJJPUSNTGOMMGY-MRVIYFEKSA-N/SDF?record_type=3d > [H][C@]12COC(=O)[C@]1([H])[C@H](C1=CC(OC)=C(O)C(OC)=C1)C1=CC3=C(OCO3)C=C1[C@H]2O[C@@H]1O[C@]2([H])CO[C@@H](C)O[C@@]2([H])[C@H](O)[C@H]1O > InChI=1S/C29H32O13/c1-11-36-9-20-27(40-11)24(31)25(32)29(41-20)42-26-14-7-17-16(38-10-39-17)6-13(14)21(22-15(26)8-37-28(22)33)12-4-18(34-2)23(30)19(5-12)35-3/h4-7,11,15,20-22,24-27,29-32H,8-10H2,1-3H3/t11-,15+,20-,21-,22+,24-,25-,26-,27-,29+/m1/s1 > VJJPUSNTGOMMGY-MRVIYFEKSA-N > C29H32O13 > 588.5566 > 588.18429111 > 12 > 74 > -0.004661588164620629 > 57.94627520987686 > 0 > 3 > 0 > 0 > (10R,11R,15R,16S)-16-{[(2R,4aR,6R,7R,8R,8aS)-7,8-dihydroxy-2-methyl-hexahydro-2H-pyrano[3,2-d][1,3]dioxin-6-yl]oxy}-10-(4-hydroxy-3,5-dimethoxyphenyl)-4,6,13-trioxatetracyclo[7.7.0.0^{3,7}.0^{11,15}]hexadeca-1,3(7),8-trien-12-one > 0.73 > 1.1604304576666673 > -2.78 > 0 > 0 > 7 > 0 > 12.275621686392375 > 9.329948855010683 > -3.6854092876640965 > 160.82999999999998 > 139.0212 > 5 > 0 > 9.78e-01 g/l > tetrahydrofolic acid > 0 $$$$