Mrv1652307042107073D 132134 0 0 0 0 999 V2000 9.7457 5.6832 -0.8221 C 0 0 0 0 0 0 0 0 0 0 0 0 9.9024 4.1594 -0.7729 C 0 0 2 0 0 0 0 0 0 0 0 0 8.8965 3.5834 -1.7328 C 0 0 1 0 0 0 0 0 0 0 0 0 9.0099 2.0911 -1.7252 C 0 0 1 0 0 0 0 0 0 0 0 0 8.7476 1.5286 -0.3704 C 0 0 1 0 0 0 0 0 0 0 0 0 8.8732 -0.0338 -0.4620 C 0 0 1 0 0 0 0 0 0 0 0 0 8.6165 -0.6150 0.8632 C 0 0 2 0 0 0 0 0 0 0 0 0 8.6771 -2.0171 1.1553 C 0 0 1 0 0 0 0 0 0 0 0 0 7.8410 -3.1002 0.7062 C 0 0 1 0 0 0 0 0 0 0 0 0 7.5988 -3.5708 -0.6333 C 0 0 1 0 0 0 0 0 0 0 0 0 6.4659 -5.0657 -0.4748 Cl 0 0 0 0 0 0 0 0 0 0 0 0 6.9966 -2.7828 -1.6933 C 0 0 1 0 0 0 0 0 0 0 0 0 5.6293 -2.2188 -1.5787 C 0 0 2 0 0 0 0 0 0 0 0 0 5.4312 -1.2231 -0.5200 C 0 0 2 0 0 0 0 0 0 0 0 0 3.9905 -0.6965 -0.4641 C 0 0 2 0 0 0 0 0 0 0 0 0 2.9848 -1.7800 -0.1912 C 0 0 2 0 0 0 0 0 0 0 0 0 1.5854 -1.2980 -0.1079 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7608 -1.4067 -1.1882 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5814 -0.9668 -1.2615 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2661 -1.1325 -2.3701 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.3642 -1.0304 -3.0552 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.7458 -2.2065 -3.7674 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.1030 -2.2151 -3.9828 C 0 0 1 0 0 0 0 0 0 0 0 0 -4.8212 -3.0048 -2.9107 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6980 -0.8474 -4.1071 C 0 0 2 0 0 0 0 0 0 0 0 0 -5.7689 -0.9493 -5.0301 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.7412 0.1563 -4.6934 C 0 0 1 0 0 0 0 0 0 0 0 0 -4.2544 1.4379 -4.4244 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.3274 0.0291 -4.1884 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.9272 1.2379 -3.6247 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.0363 -0.3808 -0.0941 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3899 0.1585 0.0109 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.4849 -0.8085 0.2997 C 0 0 2 0 0 0 0 0 0 0 0 0 -4.8302 -0.0907 0.3626 C 0 0 2 0 0 0 0 0 0 0 0 0 -5.9809 -0.9827 0.6603 C 0 0 2 0 0 0 0 0 0 0 0 0 -7.2959 -0.1882 0.6932 C 0 0 2 0 0 0 0 0 0 0 0 0 -7.2824 0.8834 1.7302 C 0 0 2 0 0 0 0 0 0 0 0 0 -7.0209 0.1540 3.3542 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -8.6199 1.5899 1.7467 C 0 0 1 0 0 0 0 0 0 0 0 0 -8.9585 2.2299 0.4501 C 0 0 1 0 0 0 0 0 0 0 0 0 -10.2663 2.9590 0.5128 C 0 0 1 0 0 0 0 0 0 0 0 0 -11.3895 2.0238 0.8594 C 0 0 2 0 0 0 0 0 0 0 0 0 -12.7217 2.7860 0.9049 C 0 0 2 0 0 0 0 0 0 0 0 0 -12.6447 3.8652 1.9433 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2361 -0.2428 1.0493 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7035 0.3331 2.1875 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0672 -0.7020 1.0338 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9256 -0.5695 2.1971 C 0 0 2 0 0 0 0 0 0 0 0 0 2.7503 -1.6285 2.4912 O 0 0 0 0 0 0 0 0 0 0 0 0 2.2331 -2.6088 3.2882 C 0 0 1 0 0 0 0 0 0 0 0 0 2.1241 -2.1352 4.7361 C 0 0 1 0 0 0 0 0 0 0 0 0 3.1012 -2.6853 5.5387 O 0 0 0 0 0 0 0 0 0 0 0 0 2.2127 -0.6266 4.6775 C 0 0 2 0 0 0 0 0 0 0 0 0 1.7322 -0.0126 5.8074 O 0 0 0 0 0 0 0 0 0 0 0 0 1.2435 -0.2337 3.5209 C 0 0 1 0 0 0 0 0 0 0 0 0 1.1532 1.1463 3.6404 O 0 0 0 0 0 0 0 0 0 0 0 0 8.7092 5.9111 -0.5062 H 0 0 0 0 0 0 0 0 0 0 0 0 9.9871 6.0671 -1.8211 H 0 0 0 0 0 0 0 0 0 0 0 0 10.4534 6.1070 -0.0738 H 0 0 0 0 0 0 0 0 0 0 0 0 9.6695 3.8371 0.2684 H 0 0 0 0 0 0 0 0 0 0 0 0 10.9373 3.9197 -1.0533 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8727 3.8277 -1.3493 H 0 0 0 0 0 0 0 0 0 0 0 0 9.0171 4.0030 -2.7490 H 0 0 0 0 0 0 0 0 0 0 0 0 8.2375 1.7062 -2.4506 H 0 0 0 0 0 0 0 0 0 0 0 0 10.0003 1.7792 -2.1422 H 0 0 0 0 0 0 0 0 0 0 0 0 9.5319 1.8356 0.3371 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7224 1.7749 -0.0714 H 0 0 0 0 0 0 0 0 0 0 0 0 8.2242 -0.2878 -1.2681 H 0 0 0 0 0 0 0 0 0 0 0 0 9.9293 -0.1690 -0.8061 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6292 -0.1917 1.2821 H 0 0 0 0 0 0 0 0 0 0 0 0 9.3779 -0.0964 1.5876 H 0 0 0 0 0 0 0 0 0 0 0 0 9.8069 -2.3131 0.9126 H 0 0 0 0 0 0 0 0 0 0 0 0 8.7814 -2.1573 2.3302 H 0 0 0 0 0 0 0 0 0 0 0 0 8.2770 -4.0906 1.2988 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8703 -3.0887 1.3557 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5331 -4.1438 -1.0232 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6975 -2.0859 -2.2539 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9106 -3.5986 -2.5827 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8973 -3.0821 -1.5166 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4385 -1.7017 -2.5850 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0021 -0.2886 -0.8406 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8025 -1.4391 0.4721 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8417 -0.2560 -1.4975 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9674 0.1624 0.2049 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3109 -2.4879 0.5547 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0147 -2.4128 -1.1533 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1396 -1.8697 -2.1004 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2986 -0.7550 -2.5155 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2833 -2.7741 -4.9422 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0791 -3.2279 -2.1093 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2221 -3.9732 -3.2793 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6481 -2.4496 -2.4555 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1895 -0.4740 -3.1764 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1597 -1.8548 -4.9133 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7683 0.0180 -5.8027 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2219 1.3847 -4.2084 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6612 -0.3577 -4.9547 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6514 1.8660 -3.4641 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6520 0.7322 -0.9297 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4510 0.9618 0.8006 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3674 -1.2578 1.3304 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5883 -1.6561 -0.3728 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0393 0.4662 -0.5751 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7933 0.7099 1.1552 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8477 -1.5103 1.6133 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1372 -1.7692 -0.1145 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.1075 -0.9091 0.9119 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.4477 0.2247 -0.3268 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.4986 1.6388 1.5740 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.4317 0.9045 2.0776 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.5566 2.3844 2.5302 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.1593 2.9541 0.1612 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.0137 1.4365 -0.3490 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.2059 3.7918 1.2526 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.4904 3.4180 -0.4930 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.2686 1.6354 1.9080 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.4593 1.2005 0.1432 H 0 0 0 0 0 0 0 0 0 0 0 0 -13.4823 2.0312 1.1703 H 0 0 0 0 0 0 0 0 0 0 0 0 -12.9592 3.2256 -0.0852 H 0 0 0 0 0 0 0 0 0 0 0 0 -13.6660 4.2499 2.1921 H 0 0 0 0 0 0 0 0 0 0 0 0 -12.2099 3.4721 2.8838 H 0 0 0 0 0 0 0 0 0 0 0 0 -12.0021 4.6963 1.6008 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5418 0.7177 2.4751 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6147 0.3138 1.9711 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2876 -3.0464 2.9354 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9675 -3.4437 3.3002 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1368 -2.4615 5.1370 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2715 -3.6347 5.3230 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2375 -0.3401 4.4087 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2222 -0.2564 6.6328 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3673 -0.8110 3.7554 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0282 1.3796 4.5920 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 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 10 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 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 2 0 0 0 0 18 19 1 0 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 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 19 31 2 0 0 0 0 31 32 1 0 0 0 0 32 33 1 0 0 0 0 33 34 1 0 0 0 0 34 35 1 0 0 0 0 35 36 1 0 0 0 0 36 37 1 0 0 0 0 37 38 1 0 0 0 0 37 39 1 0 0 0 0 39 40 1 0 0 0 0 40 41 1 0 0 0 0 41 42 1 0 0 0 0 42 43 1 0 0 0 0 43 44 1 0 0 0 0 31 45 1 0 0 0 0 45 46 1 0 0 0 0 45 47 2 0 0 0 0 47 48 1 0 0 0 0 48 49 1 0 0 0 0 49 50 1 0 0 0 0 50 51 1 0 0 0 0 51 52 1 0 0 0 0 51 53 1 0 0 0 0 53 54 1 0 0 0 0 53 55 1 0 0 0 0 55 56 1 0 0 0 0 47 17 1 0 0 0 0 55 48 1 0 0 0 0 29 21 1 0 0 0 0 1 57 1 0 0 0 0 1 58 1 0 0 0 0 1 59 1 0 0 0 0 2 60 1 0 0 0 0 2 61 1 0 0 0 0 3 62 1 0 0 0 0 3 63 1 0 0 0 0 4 64 1 0 0 0 0 4 65 1 0 0 0 0 5 66 1 0 0 0 0 5 67 1 0 0 0 0 6 68 1 0 0 0 0 6 69 1 0 0 0 0 7 70 1 0 0 0 0 7 71 1 0 0 0 0 8 72 1 0 0 0 0 8 73 1 0 0 0 0 9 74 1 0 0 0 0 9 75 1 0 0 0 0 10 76 1 6 0 0 0 12 77 1 0 0 0 0 12 78 1 0 0 0 0 13 79 1 0 0 0 0 13 80 1 0 0 0 0 14 81 1 0 0 0 0 14 82 1 0 0 0 0 15 83 1 0 0 0 0 15 84 1 0 0 0 0 16 85 1 0 0 0 0 16 86 1 0 0 0 0 18 87 1 0 0 0 0 21 88 1 1 0 0 0 23 89 1 6 0 0 0 24 90 1 0 0 0 0 24 91 1 0 0 0 0 24 92 1 0 0 0 0 25 93 1 1 0 0 0 26 94 1 0 0 0 0 27 95 1 6 0 0 0 28 96 1 0 0 0 0 29 97 1 6 0 0 0 30 98 1 0 0 0 0 32 99 1 0 0 0 0 32100 1 0 0 0 0 33101 1 0 0 0 0 33102 1 0 0 0 0 34103 1 0 0 0 0 34104 1 0 0 0 0 35105 1 0 0 0 0 35106 1 0 0 0 0 36107 1 0 0 0 0 36108 1 0 0 0 0 37109 1 6 0 0 0 39110 1 0 0 0 0 39111 1 0 0 0 0 40112 1 0 0 0 0 40113 1 0 0 0 0 41114 1 0 0 0 0 41115 1 0 0 0 0 42116 1 0 0 0 0 42117 1 0 0 0 0 43118 1 0 0 0 0 43119 1 0 0 0 0 44120 1 0 0 0 0 44121 1 0 0 0 0 44122 1 0 0 0 0 46123 1 0 0 0 0 48124 1 6 0 0 0 50125 1 0 0 0 0 50126 1 0 0 0 0 51127 1 1 0 0 0 52128 1 0 0 0 0 53129 1 6 0 0 0 54130 1 0 0 0 0 55131 1 1 0 0 0 56132 1 0 0 0 0 M END > NP0014516 > NP-MRD > [H]OC1=C(C(=C([H])C(O[C@]2([H])O[C@@]([H])(C([H])([H])[H])[C@]([H])(O[H])[C@@]([H])(O[H])[C@@]2([H])O[H])=C1C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])[C@]([H])(Cl)C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])[H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])[C@]([H])(Cl)C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])[H])[C@]1([H])OC([H])([H])[C@@]([H])(O[H])[C@]([H])(O[H])[C@@]1([H])O[H] > InChI=1S/C44H76Cl2O10/c1-4-6-8-10-11-12-17-23-32(46)24-18-13-15-21-30-27-35(56-44-42(53)40(51)37(48)29(3)55-44)33(26-20-14-19-25-31(45)22-16-9-7-5-2)38(49)36(30)43-41(52)39(50)34(47)28-54-43/h27,29,31-32,34,37,39-44,47-53H,4-26,28H2,1-3H3/t29-,31+,32+,34+,37-,39-,40+,41+,42+,43-,44-/m0/s1 > RVFXECPBKXNNPT-OAOLDTQYSA-N > C44H76Cl2O10 > 835.98 > 834.481554 > 10 > 132 > 96.4177438076269 > 0 > 7 > 0 > 0 > (2S,3R,4R,5R,6S)-2-{2-[(6R)-6-chlorododecyl]-5-[(6R)-6-chloropentadecyl]-3-hydroxy-4-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]phenoxy}-6-methyloxane-3,4,5-triol > 7.48 > 10.094777144666663 > -5.64 > 1 > 3 > 0 > 12.084284581319986 > 9.414466106335972 > -3.5229023085219744 > 169.29999999999998 > 222.3247 > 28 > 0 > 1.92e-03 g/l > (2S,3R,4R,5R,6S)-2-{2-[(6R)-6-chlorododecyl]-5-[(6R)-6-chloropentadecyl]-3-hydroxy-4-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]phenoxy}-6-methyloxane-3,4,5-triol > 0 > NP0014516 > Bartoloside B $$$$