Mrv1652307042108023D 100100 0 0 0 0 999 V2000 10.1653 -0.7087 -1.6445 C 0 0 0 0 0 0 0 0 0 0 0 0 11.2018 -0.5579 -0.5880 C 0 0 2 0 0 0 0 0 0 0 0 0 10.7412 -0.6379 0.8182 C 0 0 2 0 0 0 0 0 0 0 0 0 9.7532 0.3586 1.2834 C 0 0 1 0 0 0 0 0 0 0 0 0 10.2044 1.8038 1.1833 C 0 0 0 0 0 0 0 0 0 0 0 0 8.4022 0.2697 0.6664 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3432 -0.1457 1.3436 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5848 -0.5228 2.7684 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9670 -0.2823 0.8319 C 0 0 2 0 0 0 0 0 0 0 0 0 5.5961 -1.6418 0.9043 O 0 0 0 0 0 0 0 0 0 0 0 0 5.7895 0.2005 -0.5607 C 0 0 2 0 0 0 0 0 0 0 0 0 6.1368 1.6771 -0.7119 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4106 0.0440 -1.0477 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4162 -0.3737 -0.3028 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0299 -0.5029 -0.8993 C 0 0 1 0 0 0 0 0 0 0 0 0 1.1160 0.4125 -0.1166 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.2942 0.2412 -0.7672 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.5367 -1.1260 -0.5740 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.2615 1.1446 -0.1244 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.3736 0.7900 1.3551 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5380 1.4951 -0.7383 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.2221 2.4053 0.1409 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.5567 0.4364 -1.0284 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.0817 -0.5673 -2.0032 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8933 1.0692 -1.3804 C 0 0 2 0 0 0 0 0 0 0 0 0 -5.3585 1.8512 -0.3273 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.9600 0.1111 -1.7603 C 0 0 2 0 0 0 0 0 0 0 0 0 -7.2059 0.9783 -2.0660 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.3645 -0.8536 -0.6605 C 0 0 1 0 0 0 0 0 0 0 0 0 -6.8562 -0.1869 0.4345 O 0 0 0 0 0 0 0 0 0 0 0 0 -8.2127 -0.3909 0.6627 C 0 0 2 0 0 0 0 0 0 0 0 0 -8.6955 0.4770 1.7918 C 0 0 2 0 0 0 0 0 0 0 0 0 -8.5106 1.9337 1.5266 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.9711 0.1326 3.0391 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.5797 -0.2824 4.0660 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.5969 0.2766 3.0548 O 0 0 0 0 0 0 0 0 0 0 0 0 -8.3716 -1.8529 1.0532 C 0 0 2 0 0 0 0 0 0 0 0 0 -8.0089 -2.6764 -0.1428 C 0 0 2 0 0 0 0 0 0 0 0 0 -7.2447 -1.9400 -1.1987 C 0 0 2 0 0 0 0 0 0 0 0 0 -6.3838 -2.9895 -1.9069 C 0 0 0 0 0 0 0 0 0 0 0 0 9.8446 0.2649 -2.1031 H 0 0 0 0 0 0 0 0 0 0 0 0 9.3408 -1.3450 -1.3120 H 0 0 0 0 0 0 0 0 0 0 0 0 10.6059 -1.2636 -2.5325 H 0 0 0 0 0 0 0 0 0 0 0 0 11.8657 0.3400 -0.7788 H 0 0 0 0 0 0 0 0 0 0 0 0 11.9252 -1.4187 -0.7279 H 0 0 0 0 0 0 0 0 0 0 0 0 11.6468 -0.5736 1.4676 H 0 0 0 0 0 0 0 0 0 0 0 0 10.2945 -1.6508 0.9648 H 0 0 0 0 0 0 0 0 0 0 0 0 9.6662 0.1938 2.4114 H 0 0 0 0 0 0 0 0 0 0 0 0 9.9151 2.2548 0.1910 H 0 0 0 0 0 0 0 0 0 0 0 0 11.2683 1.9297 1.4045 H 0 0 0 0 0 0 0 0 0 0 0 0 9.6461 2.4265 1.9347 H 0 0 0 0 0 0 0 0 0 0 0 0 8.2582 0.5465 -0.3679 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3661 -1.3216 2.7801 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6715 -0.9492 3.2367 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8988 0.3027 3.4075 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2976 0.2967 1.5019 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1922 -2.0799 1.5634 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4441 -0.4173 -1.2308 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2003 2.2927 -0.8732 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5662 2.1107 0.2214 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7400 1.8833 -1.6191 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2209 0.2984 -2.0981 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5949 -0.6118 0.7335 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0802 -0.2472 -1.9753 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7482 -1.5651 -0.7934 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4540 1.4473 -0.1841 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0664 0.0826 0.9180 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1184 0.5284 -1.8114 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3354 -1.6202 -1.3954 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6873 2.1651 -0.0681 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4322 -0.3185 1.4782 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1841 1.3222 1.8538 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4235 1.0900 1.8346 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4273 2.1267 -1.6708 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5355 2.9949 0.5661 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7945 -0.1392 -0.0666 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8917 -0.7976 -2.7923 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1457 -0.3281 -2.5430 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9564 -1.5500 -1.5166 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6613 1.7928 -2.1988 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2543 1.4374 0.5552 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8157 -0.4723 -2.6667 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.8845 1.7735 -2.7883 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.4341 1.5065 -1.1192 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.0423 0.3870 -2.4382 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4335 -1.3899 -0.2826 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.8344 -0.2492 -0.2477 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.7891 0.3053 1.9331 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.9941 2.5310 2.3165 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.4341 2.2015 1.4816 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.9834 2.2404 0.5557 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0932 0.5356 3.8966 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.3931 -2.0610 1.4383 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.6114 -2.0550 1.8508 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.9688 -3.0366 -0.6030 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.4847 -3.6298 0.1500 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.9455 -1.5734 -1.9704 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1547 -2.6828 -2.9445 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4769 -3.2353 -1.3230 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.9774 -3.9315 -1.9783 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 4 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 7 9 1 0 0 0 0 9 10 1 0 0 0 0 9 11 1 0 0 0 0 11 12 1 0 0 0 0 11 13 1 0 0 0 0 13 14 2 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 17 18 1 0 0 0 0 17 19 1 0 0 0 0 19 20 1 0 0 0 0 19 21 1 0 0 0 0 21 22 1 0 0 0 0 21 23 1 0 0 0 0 23 24 1 0 0 0 0 23 25 1 0 0 0 0 25 26 1 0 0 0 0 25 27 1 0 0 0 0 27 28 1 0 0 0 0 27 29 1 0 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 32 34 1 0 0 0 0 34 35 2 0 0 0 0 34 36 1 0 0 0 0 31 37 1 0 0 0 0 37 38 1 0 0 0 0 38 39 1 0 0 0 0 39 40 1 0 0 0 0 39 29 1 0 0 0 0 1 41 1 0 0 0 0 1 42 1 0 0 0 0 1 43 1 0 0 0 0 2 44 1 0 0 0 0 2 45 1 0 0 0 0 3 46 1 0 0 0 0 3 47 1 0 0 0 0 4 48 1 1 0 0 0 5 49 1 0 0 0 0 5 50 1 0 0 0 0 5 51 1 0 0 0 0 6 52 1 0 0 0 0 8 53 1 0 0 0 0 8 54 1 0 0 0 0 8 55 1 0 0 0 0 9 56 1 1 0 0 0 10 57 1 0 0 0 0 11 58 1 6 0 0 0 12 59 1 0 0 0 0 12 60 1 0 0 0 0 12 61 1 0 0 0 0 13 62 1 0 0 0 0 14 63 1 0 0 0 0 15 64 1 0 0 0 0 15 65 1 0 0 0 0 16 66 1 0 0 0 0 16 67 1 0 0 0 0 17 68 1 6 0 0 0 18 69 1 0 0 0 0 19 70 1 1 0 0 0 20 71 1 0 0 0 0 20 72 1 0 0 0 0 20 73 1 0 0 0 0 21 74 1 6 0 0 0 22 75 1 0 0 0 0 23 76 1 1 0 0 0 24 77 1 0 0 0 0 24 78 1 0 0 0 0 24 79 1 0 0 0 0 25 80 1 6 0 0 0 26 81 1 0 0 0 0 27 82 1 6 0 0 0 28 83 1 0 0 0 0 28 84 1 0 0 0 0 28 85 1 0 0 0 0 29 86 1 1 0 0 0 31 87 1 6 0 0 0 32 88 1 1 0 0 0 33 89 1 0 0 0 0 33 90 1 0 0 0 0 33 91 1 0 0 0 0 36 92 1 0 0 0 0 37 93 1 0 0 0 0 37 94 1 0 0 0 0 38 95 1 0 0 0 0 38 96 1 0 0 0 0 39 97 1 6 0 0 0 40 98 1 0 0 0 0 40 99 1 0 0 0 0 40100 1 0 0 0 0 M END > NP0021898 > NP-MRD > [H]OC(=O)[C@@]([H])(C([H])([H])[H])[C@@]1([H])O[C@]([H])([C@@]([H])(C([H])([H])[H])[C@@]([H])(O[H])[C@@]([H])(C([H])([H])[H])[C@@]([H])(O[H])[C@@]([H])(C([H])([H])[H])[C@]([H])(O[H])C([H])([H])C([H])([H])C(\[H])=C(/[H])[C@@]([H])(C([H])([H])[H])[C@@]([H])(O[H])C(=C(/[H])[C@]([H])(C([H])([H])[H])C([H])([H])C([H])([H])C([H])([H])[H])\C([H])([H])[H])[C@@]([H])(C([H])([H])[H])C([H])([H])C1([H])[H] > InChI=1S/C33H60O7/c1-10-13-19(2)18-22(5)29(35)20(3)14-11-12-15-27(34)23(6)30(36)25(8)31(37)26(9)32-21(4)16-17-28(40-32)24(7)33(38)39/h11,14,18-21,23-32,34-37H,10,12-13,15-17H2,1-9H3,(H,38,39)/b14-11+,22-18+/t19-,20-,21+,23+,24+,25+,26+,27-,28+,29-,30+,31+,32+/m1/s1 > XMCIULDTDFJACK-FXLACHKASA-N > C33H60O7 > 568.836 > 568.433904272 > 7 > 100 > 68.03761908154569 > 0 > 5 > 0 > 0 > (2S)-2-[(2S,5S,6S)-5-methyl-6-[(2S,3S,4S,5S,6S,7R,10E,12R,13R,14E,16R)-3,5,7,13-tetrahydroxy-4,6,12,14,16-pentamethylnonadeca-10,14-dien-2-yl]oxan-2-yl]propanoic acid > 4.83 > 5.709965738666666 > -4.82 > 0 > 1 > -1 > 14.155254958115567 > 4.445573242996482 > -1.1467275927628213 > 127.45 > 162.3914000000001 > 17 > 0 > 8.52e-03 g/l > (2S)-2-[(2S,5S,6S)-5-methyl-6-[(2S,3S,4S,5S,6S,7R,10E,12R,13R,14E,16R)-3,5,7,13-tetrahydroxy-4,6,12,14,16-pentamethylnonadeca-10,14-dien-2-yl]oxan-2-yl]propanoic acid > 0 > NP0021898 > Zincophorin $$$$