Theasaponin Mrv2104 06072104192D 89 97 0 0 1 0 999 V2000 18.3622 -9.4052 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 16.9185 -11.0214 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 11.2127 -11.8286 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 18.3833 -7.7602 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 17.6441 -10.6220 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 13.7166 -12.7146 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.6962 -11.6303 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 19.7878 -9.4052 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 17.6645 -6.5238 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 11.1419 -13.2707 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.7211 -14.1106 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.2796 -13.3017 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.4339 -14.5092 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.5510 -12.0663 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.2601 -10.8119 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.2887 -14.1251 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 12.5766 -14.0844 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.7377 -15.7601 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 12.5976 -15.8222 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 11.1636 -16.5751 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.3154 -16.6022 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 13.3180 -15.3153 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.8759 -15.7965 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.8528 -13.3106 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 14.0666 -13.3024 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 15.4452 -14.1076 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 15.4264 -15.7612 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 14.7892 -10.5966 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 14.0745 -10.1835 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 15.5078 -10.1903 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 13.3565 -10.5898 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 13.3565 -11.4174 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 16.2327 -8.9660 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 15.5146 -9.3627 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.8954 -9.3839 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 12.6454 -11.8286 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 14.7892 -11.4250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.0855 -9.3593 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.2115 -10.6076 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.9218 -10.2048 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 14.0711 -11.8354 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.8036 -8.9482 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.6544 -8.9803 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 12.6454 -10.1801 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.2471 -8.1384 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.9576 -7.7425 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.1507 -9.7690 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.9342 -11.4174 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 17.6244 -8.1596 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 15.4968 -11.0145 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.3565 -9.7656 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.6475 -9.8012 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.9342 -10.5898 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.9801 -12.5454 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.2670 -12.5461 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.3233 -7.1028 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.5817 -7.1442 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19.0733 -8.9905 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.4133 -12.0353 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 18.3792 -6.9342 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.3798 -12.8615 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 19.0861 -6.5207 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7159 -13.2816 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 19.0733 -8.1596 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9871 -12.0462 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 8.9924 -12.8752 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 19.0861 -5.7022 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.2605 -11.6421 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.1464 -14.0954 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 19.7972 -6.9300 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.0053 -14.5313 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 11.8705 -14.5019 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 18.3750 -5.2971 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.0176 -15.3563 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 11.8751 -15.3266 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 10.4426 -15.3401 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.1622 -15.7521 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 8.3079 -15.7760 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 7.5762 -14.5389 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 7.5838 -15.3652 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 13.2867 -14.4948 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 6.8500 -14.1381 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.0148 -14.0899 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 14.7225 -14.5116 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 13.9913 -15.7449 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.7142 -15.3367 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 14.0711 -11.0043 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 13.3532 -12.1154 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 16.2294 -9.7902 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 43 1 1 6 0 0 0 1 58 1 0 0 0 0 40 2 1 6 0 0 0 48 3 1 1 0 0 0 59 3 1 1 0 0 0 49 4 1 1 0 0 0 4 60 1 0 0 0 0 5 52 1 0 0 0 0 6 54 1 0 0 0 0 7 59 1 0 0 0 0 7 65 1 0 0 0 0 8 58 2 0 0 0 0 9 60 2 0 0 0 0 61 10 1 6 0 0 0 69 10 1 1 0 0 0 63 11 1 1 0 0 0 71 11 1 1 0 0 0 66 12 1 6 0 0 0 13 69 1 0 0 0 0 13 76 1 0 0 0 0 14 68 2 0 0 0 0 15 68 1 0 0 0 0 16 71 1 0 0 0 0 16 79 1 0 0 0 0 72 17 1 6 0 0 0 81 17 1 1 0 0 0 74 18 1 6 0 0 0 75 19 1 1 0 0 0 77 20 1 1 0 0 0 78 21 1 1 0 0 0 22 81 1 0 0 0 0 22 85 1 0 0 0 0 80 23 1 1 0 0 0 24 82 1 0 0 0 0 83 25 1 6 0 0 0 84 26 1 1 0 0 0 86 27 1 6 0 0 0 28 29 1 0 0 0 0 28 30 1 0 0 0 0 28 37 1 0 0 0 0 28 47 1 1 0 0 0 29 31 1 0 0 0 0 29 38 1 0 0 0 0 29 87 1 6 0 0 0 30 34 1 0 0 0 0 30 39 1 0 0 0 0 30 50 1 6 0 0 0 31 32 1 0 0 0 0 31 44 1 0 0 0 0 31 51 1 1 0 0 0 32 36 1 0 0 0 0 32 41 1 0 0 0 0 32 88 1 6 0 0 0 33 34 1 0 0 0 0 33 35 1 0 0 0 0 33 45 1 0 0 0 0 33 89 1 1 0 0 0 34 42 2 0 0 0 0 35 40 1 0 0 0 0 35 43 1 0 0 0 0 35 52 1 1 0 0 0 36 48 1 0 0 0 0 36 54 1 6 0 0 0 36 55 1 1 0 0 0 37 41 1 0 0 0 0 38 42 1 0 0 0 0 39 40 1 0 0 0 0 43 49 1 0 0 0 0 44 53 1 0 0 0 0 45 46 1 0 0 0 0 46 49 1 0 0 0 0 46 56 1 0 0 0 0 46 57 1 0 0 0 0 48 53 1 0 0 0 0 58 64 1 0 0 0 0 59 61 1 0 0 0 0 60 62 1 0 0 0 0 61 63 1 0 0 0 0 62 67 2 0 0 0 0 62 70 1 0 0 0 0 63 66 1 0 0 0 0 65 66 1 0 0 0 0 65 68 1 1 0 0 0 67 73 1 0 0 0 0 69 72 1 0 0 0 0 71 74 1 0 0 0 0 72 75 1 0 0 0 0 74 78 1 0 0 0 0 75 77 1 0 0 0 0 76 77 1 0 0 0 0 78 80 1 0 0 0 0 79 80 1 0 0 0 0 79 82 1 1 0 0 0 81 83 1 0 0 0 0 83 84 1 0 0 0 0 84 86 1 0 0 0 0 85 86 1 0 0 0 0 M END > PHUB000189 > phytohub > [H][C@@]12CC(C)(C)[C@@H](OC(=O)C(\C)=C/C)[C@H](OC(C)=O)[C@]1(CO)[C@H](O)C[C@]1(C)C2=CC[C@]2([H])[C@@]3(C)CC[C@H](O[C@@H]4O[C@@H]([C@@H](O)[C@H](O[C@@H]5O[C@H](CO)[C@H](O)[C@H](O)[C@H]5O)[C@H]4O[C@@H]4OC[C@H](O)[C@H](O)[C@H]4O[C@@H]4OC[C@@H](O)[C@H](O)[C@H]4O)C(O)=O)[C@@](C)(CO)[C@]3([H])CC[C@@]12C > InChI=1S/C59H92O27/c1-10-24(2)49(76)86-46-47(79-25(3)63)59(23-62)27(17-54(46,4)5)26-11-12-32-55(6)15-14-34(56(7,22-61)31(55)13-16-57(32,8)58(26,9)18-33(59)66)81-53-45(85-52-44(36(68)29(65)21-78-52)84-50-39(71)35(67)28(64)20-77-50)42(41(73)43(83-53)48(74)75)82-51-40(72)38(70)37(69)30(19-60)80-51/h10-11,27-47,50-53,60-62,64-73H,12-23H2,1-9H3,(H,74,75)/b24-10-/t27-,28+,29-,30+,31+,32+,33+,34-,35-,36-,37-,38-,39+,40+,41-,42-,43-,44+,45+,46-,47-,50-,51-,52-,53+,55-,56-,57+,58+,59-/m0/s1 > BWPGKXYWPBQBPV-MWQJAWBESA-N > C59H92O27 > 1233.358 > 1232.582597702 > 25 > 178 > -0.9998225497180687 > 127.50926580773178 > 0 > 14 > 0 > 0 > (2S,3S,4S,5R,6R)-6-{[(3S,4R,4aR,6aR,6bS,8R,8aR,9R,10R,12aS,14aR,14bR)-9-(acetyloxy)-8-hydroxy-4,8a-bis(hydroxymethyl)-4,6a,6b,11,11,14b-hexamethyl-10-{[(2Z)-2-methylbut-2-enoyl]oxy}-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,14,14a,14b-icosahydropicen-3-yl]oxy}-5-{[(2S,3R,4S,5S)-4,5-dihydroxy-3-{[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxy}oxan-2-yl]oxy}-3-hydroxy-4-{[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxane-2-carboxylic acid > 0.77 > -1.387355275666665 > -2.92 > 1 > -1 > 9 > -1 > 11.91200360206624 > 3.301992370076992 > -3.672687979278853 > 426.7300000000001 > 290.27209999999997 > 17 > 0 > 1.49e+00 g/l > theasaponin > 0 $$$$