Mrv1572004221603192D 92100 0 0 1 0 999 V2000 9.4481 -1.7202 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8814 -5.7949 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.4420 -7.3467 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5026 -9.7244 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5466 1.3336 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0307 1.7357 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5754 -0.8489 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7633 -0.7037 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1708 1.0432 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7345 1.4789 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3587 1.1884 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9224 1.6241 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2351 1.5911 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9193 -0.3634 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0117 -1.2846 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0405 -3.4671 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0056 -6.9111 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0195 -0.2889 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.0662 -7.6372 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2889 2.4104 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.6360 -1.5750 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 7.6011 -5.0190 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 7.6299 -7.2015 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 6.0344 -9.0936 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0596 1.6179 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1072 -0.2182 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4511 0.2673 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0148 0.7029 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 3.4830 0.0722 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 7.2920 -2.0605 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 6.5087 -4.0978 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 1.3367 0.1741 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 6.2859 -7.6870 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 9.5344 -8.2679 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.0452 2.3670 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5435 -0.6539 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 7.8526 -3.6123 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 6.5375 -6.2804 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 1.5660 0.9666 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 9.8147 -9.0438 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 9.2829 -9.6745 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 8.4708 -9.5293 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 8.1041 -2.2057 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 6.7890 -4.8737 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 7.0981 -7.8322 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 8.1905 -8.7534 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 4.8269 0.5577 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 2.3905 0.9934 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 2.6708 0.2174 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 10.8784 -7.7824 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.8465 -9.2389 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.7602 -2.6912 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.6966 -3.9526 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.5607 -0.1062 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8377 2.5963 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.6268 -9.1890 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.5632 -10.4504 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.9390 -10.1600 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8685 -0.5835 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.6061 2.8734 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.3557 -0.7991 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.1329 -4.3883 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.3496 -6.4256 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.7541 -8.3177 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.2632 0.1221 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.7223 -8.1227 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.3844 -2.9816 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.2572 -5.5045 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.3784 -8.6082 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.9163 -2.3509 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0693 -5.6497 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.9102 -7.9774 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6390 0.4125 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7314 -0.5086 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2027 0.8481 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2951 -0.0730 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5723 -2.8364 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9769 -4.7285 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7346 0.7382 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5662 -8.4629 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.3465 -8.4131 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0754 -0.0231 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6647 -3.7575 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8178 -7.0563 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0723 0.3152 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.0950 -9.8197 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.0026 -8.8986 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.7511 -10.3052 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8238 -1.4298 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3208 -4.2430 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9528 -8.6443 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6587 -9.3841 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8 7 1 0 0 0 0 11 9 1 0 0 0 0 12 10 1 0 0 0 0 21 1 1 6 0 0 0 22 2 1 6 0 0 0 23 3 1 6 0 0 0 24 4 1 0 0 0 0 25 13 2 0 0 0 0 25 20 1 0 0 0 0 26 7 1 0 0 0 0 26 14 1 0 0 0 0 27 9 1 0 0 0 0 27 14 1 0 0 0 0 28 10 1 0 0 0 0 29 8 1 0 0 0 0 29 28 1 0 0 0 0 30 15 1 0 0 0 0 31 16 1 0 0 0 0 32 18 1 0 0 0 0 33 17 1 0 0 0 0 34 19 1 6 0 0 0 35 13 1 0 0 0 0 36 15 1 0 0 0 0 37 16 1 0 0 0 0 38 17 1 0 0 0 0 39 25 1 1 0 0 0 39 32 1 0 0 0 0 40 34 1 0 0 0 0 41 40 1 0 0 0 0 42 41 1 0 0 0 0 43 21 1 0 0 0 0 43 30 1 0 0 0 0 44 22 1 0 0 0 0 44 31 1 0 0 0 0 45 23 1 0 0 0 0 45 33 1 0 0 0 0 46 42 1 0 0 0 0 47 5 1 6 0 0 0 47 11 1 0 0 0 0 47 26 1 0 0 0 0 47 28 1 0 0 0 0 48 6 1 6 0 0 0 48 12 1 0 0 0 0 48 39 1 0 0 0 0 49 18 1 0 0 0 0 49 29 1 0 0 0 0 49 48 1 0 0 0 0 50 19 1 0 0 0 0 51 24 2 0 0 0 0 30 52 1 1 0 0 0 31 53 1 1 0 0 0 32 54 1 6 0 0 0 55 35 2 0 0 0 0 40 56 1 1 0 0 0 41 57 1 1 0 0 0 42 58 1 1 0 0 0 49 59 1 6 0 0 0 60 20 1 0 0 0 0 60 35 1 0 0 0 0 61 21 1 0 0 0 0 61 36 1 0 0 0 0 62 22 1 0 0 0 0 62 37 1 0 0 0 0 63 23 1 0 0 0 0 63 38 1 0 0 0 0 64 24 1 0 0 0 0 33 64 1 1 0 0 0 65 27 1 0 0 0 0 36 65 1 6 0 0 0 66 34 1 0 0 0 0 66 46 1 0 0 0 0 37 67 1 6 0 0 0 43 67 1 6 0 0 0 38 68 1 1 0 0 0 44 68 1 6 0 0 0 45 69 1 1 0 0 0 46 69 1 6 0 0 0 21 70 1 1 0 0 0 22 71 1 1 0 0 0 23 72 1 1 0 0 0 73 26 1 0 0 0 0 74 27 1 0 0 0 0 28 75 1 1 0 0 0 29 76 1 6 0 0 0 30 77 1 6 0 0 0 31 78 1 6 0 0 0 32 79 1 1 0 0 0 33 80 1 6 0 0 0 34 81 1 1 0 0 0 36 82 1 1 0 0 0 37 83 1 1 0 0 0 38 84 1 1 0 0 0 39 85 1 1 0 0 0 40 86 1 6 0 0 0 41 87 1 1 0 0 0 42 88 1 6 0 0 0 43 89 1 6 0 0 0 44 90 1 6 0 0 0 45 91 1 6 0 0 0 46 92 1 1 0 0 0 M END > CHEM016751 > chemdb > [H][C@]1(O)C[C@]2(O)[C@]3([H])CCC4([H])CC([H])(CC[C@]4(C)[C@@]3([H])CC[C@]2(C)[C@@]1([H])C1=CC(=O)OC1)O[C@@]1([H])C[C@]([H])(O)[C@]([H])(O[C@@]2([H])C[C@]([H])(O)[C@]([H])(O[C@@]3([H])C[C@]([H])(OC(C)=O)[C@]([H])(O[C@]4([H])O[C@]([H])(CO)[C@@]([H])(O)[C@]([H])(O)[C@@]4([H])O)[C@@]([H])(C)O3)[C@@]([H])(C)O2)[C@@]([H])(C)O1 > InChI=1S/C49H76O20/c1-21-43(67-37-16-31(53)44(22(2)62-37)68-38-17-33(64-24(4)51)45(23(3)63-38)69-46-42(58)41(57)40(56)34(19-50)66-46)30(52)15-36(61-21)65-27-9-11-47(5)26(14-27)7-8-29-28(47)10-12-48(6)39(25-13-35(55)60-20-25)32(54)18-49(29,48)59/h13,21-23,26-34,36-46,50,52-54,56-59H,7-12,14-20H2,1-6H3/t21-,22-,23-,26?,27?,28+,29-,30+,31+,32+,33+,34-,36+,37+,38+,39+,40-,41+,42-,43-,44-,45-,46+,47+,48-,49+/m1/s1 > XVAPNQFQPDAROQ-KBADXSOQSA-N > C49H76O20 > 985.127 > 984.492994847 > 18 > 145 > 104.26240706304034 > 0 > 8 > 0 > 0 > (2R,3R,4S,6S)-6-{[(2R,3S,4S,6S)-6-{[(2R,3S,4S,6R)-6-{[(1S,2S,10R,11S,13S,14R,15R)-11,13-dihydroxy-2,15-dimethyl-14-(5-oxo-2,5-dihydrofuran-3-yl)tetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadecan-5-yl]oxy}-4-hydroxy-2-methyloxan-3-yl]oxy}-4-hydroxy-2-methyloxan-3-yl]oxy}-2-methyl-3-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-4-yl acetate > -0.12 > 0.8862227006666682 > -3.56 > 1 > 9 > -1 > 12.189050865085132 > 6.83102374739318 > -2.981083565227408 > 288.28 > 234.83100000000005 > 12 > 0 > 2.73e-01 g/l > (2R,3R,4S,6S)-6-{[(2R,3S,4S,6S)-6-{[(2R,3S,4S,6R)-6-{[(1S,2S,10R,11S,13S,14R,15R)-11,13-dihydroxy-2,15-dimethyl-14-(5-oxo-2H-furan-3-yl)tetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadecan-5-yl]oxy}-4-hydroxy-2-methyloxan-3-yl]oxy}-4-hydroxy-2-methyloxan-3-yl]oxy}-2-methyl-3-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-4-yl acetate > 0 > Lanatoside B > 17575-21-2 > PFAS; Phytotoxin $$$$