Mrv1652306231722432D 65 72 0 0 1 0 999 V2000 10.9572 -5.8946 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.1451 -6.0398 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 9.8648 -6.8157 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 9.0527 -6.9609 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 8.5208 -6.3302 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.8011 -5.5543 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 9.6133 -5.4091 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.2693 -4.9236 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.5496 -4.1477 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 8.0178 -3.5170 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 8.2981 -2.7410 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.1102 -2.5958 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 9.6420 -3.2265 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.3617 -4.0025 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 9.8936 -4.6332 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.7057 -4.4879 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.2375 -5.1187 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.3905 -1.8199 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.8587 -1.1892 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 8.0466 -1.3344 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 7.5148 -0.7037 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.7951 0.0722 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 8.6072 0.2174 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.1390 -0.4133 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 9.9511 -0.2681 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.2314 0.5079 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.0435 0.6531 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.2632 0.7029 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.4511 0.5577 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 6.1708 -0.2182 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3587 -0.3634 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8269 0.2673 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 5.1072 1.0432 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 5.9193 1.1884 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5754 1.6739 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7633 1.5287 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4830 0.7528 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 4.0148 0.1221 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 3.7345 -0.6539 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9224 -0.7991 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3905 -0.1684 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 2.6708 0.6076 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 2.0195 1.1139 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3367 0.6509 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 1.5660 -0.1416 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 1.0596 -0.7929 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2351 -0.7661 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0452 -1.5420 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8377 -1.7713 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.6061 -2.0484 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.2889 -1.5854 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5607 0.9312 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.4155 1.7434 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3604 2.0237 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8685 1.4085 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0307 -0.9107 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5466 -0.5086 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7663 -2.1103 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2057 -3.6622 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.7724 -7.7369 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.3042 -8.3676 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.0239 -9.1435 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.3966 -7.4464 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.1163 -8.2224 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.6481 -8.8531 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 6 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 2 7 1 0 0 0 0 6 8 1 6 0 0 0 9 8 1 6 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 9 14 1 0 0 0 0 14 15 1 6 0 0 0 15 16 1 0 0 0 0 16 17 2 0 0 0 0 12 18 1 1 0 0 0 19 18 1 6 0 0 0 19 20 1 0 0 0 0 20 21 1 0 0 0 0 21 22 1 0 0 0 0 22 23 1 0 0 0 0 23 24 1 0 0 0 0 19 24 1 0 0 0 0 24 25 1 6 0 0 0 25 26 1 0 0 0 0 26 27 2 0 0 0 0 22 28 1 1 0 0 0 29 28 1 1 0 0 0 29 30 1 0 0 0 0 30 31 1 0 0 0 0 31 32 1 0 0 0 0 32 33 1 0 0 0 0 33 34 1 6 0 0 0 29 34 1 0 0 0 0 33 35 1 0 0 0 0 35 36 1 0 0 0 0 37 36 1 6 0 0 0 37 38 1 0 0 0 0 32 38 1 0 0 0 0 38 39 1 1 0 0 0 39 40 1 0 0 0 0 40 41 1 0 0 0 0 41 42 1 0 0 0 0 37 42 1 0 0 0 0 42 43 1 0 0 0 0 43 44 1 0 0 0 0 44 45 1 0 0 0 0 41 45 1 0 0 0 0 45 46 1 1 0 0 0 46 47 2 0 0 0 0 47 48 1 0 0 0 0 48 49 2 0 0 0 0 48 50 1 0 0 0 0 50 51 1 0 0 0 0 46 51 1 0 0 0 0 44 52 1 1 0 0 0 52 53 1 0 0 0 0 53 54 2 0 0 0 0 42 55 1 1 0 0 0 41 56 1 1 0 0 0 32 57 1 1 0 0 0 20 58 1 1 0 0 0 10 59 1 1 0 0 0 4 60 1 1 0 0 0 60 61 1 0 0 0 0 61 62 2 0 0 0 0 3 63 1 1 0 0 0 63 64 1 0 0 0 0 64 65 2 0 0 0 0 M END > DB13537 > drugbank > C[C@H]1O[C@H](C[C@H](OC=O)[C@@H]1OC=O)O[C@@H]1[C@@H](C)O[C@H](C[C@@H]1OC=O)O[C@@H]1[C@@H](C)O[C@H](C[C@@H]1OC=O)O[C@H]1CC[C@@]2(C)[C@H](CC[C@@H]3[C@@H]2CC[C@]2(C)[C@H]([C@H](C[C@]32O)OC=O)C2=CC(=O)OC2)C1 > InChI=1S/C46H64O19/c1-24-41(59-23-51)32(55-19-47)14-38(60-24)64-43-26(3)62-39(16-34(43)57-21-49)65-42-25(2)61-37(15-33(42)56-20-48)63-29-8-10-44(4)28(13-29)6-7-31-30(44)9-11-45(5)40(27-12-36(52)54-18-27)35(58-22-50)17-46(31,45)53/h12,19-26,28-35,37-43,53H,6-11,13-18H2,1-5H3/t24-,25-,26-,28-,29+,30+,31-,32+,33+,34+,35+,37+,38+,39+,40+,41-,42-,43-,44+,45-,46+/m1/s1 > DOMHWKQEPDYUQX-LJAQBGIBSA-N > C46H64O19 > 920.999 > 920.404179841 > 13 > 129 > 95.66167689451136 > 0 > 1 > 0 > 0 > (1S,2S,5S,7R,10R,11S,13S,14R,15R)-5-{[(2R,4S,5R,6R)-5-{[(2S,4S,5R,6R)-5-{[(2S,4S,5R,6R)-4,5-bis(formyloxy)-6-methyloxan-2-yl]oxy}-4-(formyloxy)-6-methyloxan-2-yl]oxy}-4-(formyloxy)-6-methyloxan-2-yl]oxy}-11-hydroxy-2,15-dimethyl-14-(5-oxo-2,5-dihydrofuran-3-yl)tetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadecan-13-yl formate > 3.01 > 4.178066447666666 > -4.74 > 1 > 8 > -1 > 14.077575363084001 > 6.8196045094167586 > -3.2038803231861177 > 233.40999999999994 > 216.5712000000001 > 17 > 0 > 1.69e-02 g/l > (1S,2S,5S,7R,10R,11S,13S,14R,15R)-5-{[(2R,4S,5R,6R)-5-{[(2S,4S,5R,6R)-5-{[(2S,4S,5R,6R)-4,5-bis(formyloxy)-6-methyloxan-2-yl]oxy}-4-(formyloxy)-6-methyloxan-2-yl]oxy}-4-(formyloxy)-6-methyloxan-2-yl]oxy}-11-hydroxy-2,15-dimethyl-14-(5-oxo-2H-furan-3-yl)tetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadecan-13-yl formate > 0 > DB13537 > experimental > Gitoformate > Gitoformate $$$$