12314120 -OEChem-10061700293D 83 88 0 1 0 0 0 0 0999 V2000 -4.0642 -0.9698 -1.1787 O 0 0 0 0 0 0 0 0 0 0 0 0 3.6964 0.8579 0.3003 O 0 0 0 0 0 0 0 0 0 0 0 0 0.1485 2.2896 -2.7403 O 0 0 0 0 0 0 0 0 0 0 0 0 -8.5927 -0.3524 -0.0629 O 0 0 0 0 0 0 0 0 0 0 0 0 5.6094 0.2093 1.4856 O 0 0 0 0 0 0 0 0 0 0 0 0 -8.5459 -2.3553 -1.1952 O 0 0 0 0 0 0 0 0 0 0 0 0 6.0155 1.4814 -1.0556 O 0 0 0 0 0 0 0 0 0 0 0 0 6.4488 -2.1439 -1.1006 O 0 0 0 0 0 0 0 0 0 0 0 0 8.3393 0.5849 0.3752 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.2882 -0.3737 -0.1279 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.9484 0.1212 -0.7418 C 0 0 1 0 0 0 0 0 0 0 0 0 -4.1300 0.7539 0.5293 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.1120 1.0080 0.2247 C 0 0 1 0 0 0 0 0 0 0 0 0 0.2095 1.5246 -0.4451 C 0 0 2 0 0 0 0 0 0 0 0 0 -5.1692 -0.0376 1.3863 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.2463 1.6029 1.4797 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0360 0.3418 -1.0326 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.9791 2.1361 0.8170 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1443 -1.4127 1.0001 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0995 -1.0479 -1.2793 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4004 -1.2813 1.8725 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1935 -0.5759 -1.9339 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1131 2.3392 0.5194 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7998 1.6903 -0.4976 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7288 -0.4964 0.0686 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7672 1.4956 1.6107 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5751 0.3465 1.0178 C 0 0 2 0 0 0 0 0 0 0 0 0 -6.4302 -0.4495 0.6823 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1372 2.4885 -1.5641 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.6458 0.3888 0.7138 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.6281 -1.5574 -0.0271 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7972 -0.0486 0.3420 C 0 0 2 0 0 0 0 0 0 0 0 0 -8.0097 -1.5037 -0.5074 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6097 0.1169 -0.9433 C 0 0 2 0 0 0 0 0 0 0 0 0 6.8457 -0.7868 -0.9304 C 0 0 1 0 0 0 0 0 0 0 0 0 6.7369 -0.6628 1.6345 C 0 0 2 0 0 0 0 0 0 0 0 0 7.6290 -0.6572 0.3821 C 0 0 2 0 0 0 0 0 0 0 0 0 6.2977 -2.0581 2.0737 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5737 -3.0064 -1.1518 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2133 0.7316 -1.6171 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8177 0.3747 1.0707 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4696 0.5485 2.2654 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9483 1.0209 2.3608 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8280 2.4480 1.8705 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8410 0.7489 -1.6622 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4191 2.6844 1.5814 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2590 2.8656 0.0521 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2625 -1.2286 1.6222 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0650 -2.4352 0.6143 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8631 -1.7493 -0.4716 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6643 -1.6175 -2.0259 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9795 -2.2104 1.8893 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0829 -1.1242 2.9120 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7854 -1.4522 -2.2275 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0561 -0.0714 -2.8731 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9088 2.8274 -0.0623 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5636 3.1670 0.9805 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0581 2.2141 -1.1088 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4026 2.4540 0.0058 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4481 1.1578 -1.2001 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3485 -1.2594 -0.4171 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9817 -1.0359 0.6616 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4288 2.1428 2.1991 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0032 1.1068 2.2931 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9204 -0.2740 1.8557 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6722 -1.8290 -1.4057 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6458 3.4227 -1.2738 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.5092 1.3703 0.2547 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.0381 0.5081 1.7281 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9594 -2.3747 -0.2329 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4270 -1.0790 0.3844 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9776 -0.1085 -1.8103 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4842 -0.4926 -1.7746 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3131 -0.2359 2.4651 H 0 0 0 0 0 0 0 0 0 0 0 0 8.4056 -1.4153 0.5063 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2103 2.0266 -1.0347 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1650 -2.6821 2.3113 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7035 -2.5769 1.3178 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6677 -1.9883 2.9673 H 0 0 0 0 0 0 0 0 0 0 0 0 8.9497 0.5691 -0.3818 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8704 -3.3290 -0.1504 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2702 -3.9085 -1.6925 H 0 0 0 0 0 0 0 0 0 0 0 0 8.4185 -2.5660 -1.6916 H 0 0 0 0 0 0 0 0 0 0 0 0 1 10 1 0 0 0 0 1 66 1 0 0 0 0 2 27 1 0 0 0 0 2 32 1 0 0 0 0 3 29 2 0 0 0 0 4 30 1 0 0 0 0 4 33 1 0 0 0 0 5 32 1 0 0 0 0 5 36 1 0 0 0 0 6 33 2 0 0 0 0 7 34 1 0 0 0 0 7 76 1 0 0 0 0 8 35 1 0 0 0 0 8 39 1 0 0 0 0 9 37 1 0 0 0 0 9 80 1 0 0 0 0 10 11 1 0 0 0 0 10 12 1 0 0 0 0 10 19 1 0 0 0 0 11 13 1 0 0 0 0 11 20 1 0 0 0 0 11 40 1 0 0 0 0 12 15 1 0 0 0 0 12 16 1 0 0 0 0 12 24 1 0 0 0 0 13 14 1 0 0 0 0 13 18 1 0 0 0 0 13 41 1 0 0 0 0 14 17 1 0 0 0 0 14 23 1 0 0 0 0 14 29 1 0 0 0 0 15 21 1 0 0 0 0 15 28 1 0 0 0 0 15 42 1 0 0 0 0 16 18 1 0 0 0 0 16 43 1 0 0 0 0 16 44 1 0 0 0 0 17 22 1 0 0 0 0 17 25 1 0 0 0 0 17 45 1 0 0 0 0 18 46 1 0 0 0 0 18 47 1 0 0 0 0 19 21 1 0 0 0 0 19 48 1 0 0 0 0 19 49 1 0 0 0 0 20 22 1 0 0 0 0 20 50 1 0 0 0 0 20 51 1 0 0 0 0 21 52 1 0 0 0 0 21 53 1 0 0 0 0 22 54 1 0 0 0 0 22 55 1 0 0 0 0 23 26 1 0 0 0 0 23 56 1 0 0 0 0 23 57 1 0 0 0 0 24 58 1 0 0 0 0 24 59 1 0 0 0 0 24 60 1 0 0 0 0 25 27 1 0 0 0 0 25 61 1 0 0 0 0 25 62 1 0 0 0 0 26 27 1 0 0 0 0 26 63 1 0 0 0 0 26 64 1 0 0 0 0 27 65 1 0 0 0 0 28 30 1 0 0 0 0 28 31 2 0 0 0 0 29 67 1 0 0 0 0 30 68 1 0 0 0 0 30 69 1 0 0 0 0 31 33 1 0 0 0 0 31 70 1 0 0 0 0 32 34 1 0 0 0 0 32 71 1 0 0 0 0 34 35 1 0 0 0 0 34 72 1 0 0 0 0 35 37 1 0 0 0 0 35 73 1 0 0 0 0 36 37 1 0 0 0 0 36 38 1 0 0 0 0 36 74 1 0 0 0 0 37 75 1 0 0 0 0 38 77 1 0 0 0 0 38 78 1 0 0 0 0 38 79 1 0 0 0 0 39 81 1 0 0 0 0 39 82 1 0 0 0 0 39 83 1 0 0 0 0 M END > DB13756 > drugbank > PUBCHEM > https://pubchem.ncbi.nlm.nih.gov/rest/pug/compound/inchikey/PMTSPAGBAFCORP-HBUONDEYSA-N/SDF?record_type=3d > CO[C@@H]1[C@@H](O)[C@H](C)O[C@@H](O[C@H]2CC[C@@]3(C=O)[C@H](CC[C@@H]4[C@@H]3CC[C@]3(C)[C@H](CC[C@]43O)C3=CC(=O)OC3)C2)[C@H]1O > InChI=1S/C30H44O9/c1-16-24(33)26(36-3)25(34)27(38-16)39-19-6-10-29(15-31)18(13-19)4-5-22-21(29)7-9-28(2)20(8-11-30(22,28)35)17-12-23(32)37-14-17/h12,15-16,18-22,24-27,33-35H,4-11,13-14H2,1-3H3/t16-,18+,19-,20+,21-,22+,24-,25-,26+,27-,28+,29+,30-/m0/s1 > PMTSPAGBAFCORP-HBUONDEYSA-N > C30H44O9 > 548.673 > 548.298532997 > 8 > 83 > 58.904870699915605 > 1 > 3 > 0 > 0 > (1S,2R,5S,7R,10R,11S,14R,15R)-5-{[(2R,3S,4R,5S,6S)-3,5-dihydroxy-4-methoxy-6-methyloxan-2-yl]oxy}-11-hydroxy-15-methyl-14-(5-oxo-2,5-dihydrofuran-3-yl)tetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadecane-2-carbaldehyde > 1.34 > 2.019631758333333 > -3.84 > 0 > 6 > 0 > 12.296494955173998 > 7.182632848396775 > 0.2690470257392512 > 131.75 > 140.05319999999995 > 5 > 0 > 7.91e-02 g/l > (1S,2R,5S,7R,10R,11S,14R,15R)-5-{[(2R,3S,4R,5S,6S)-3,5-dihydroxy-4-methoxy-6-methyloxan-2-yl]oxy}-11-hydroxy-15-methyl-14-(5-oxo-2H-furan-3-yl)tetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadecane-2-carbaldehyde > 0 $$$$