Mrv2104 06072104362D 66 73 0 0 1 0 999 V2000 17.9737 -14.6016 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 20.6967 -8.9507 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 19.3024 -8.6382 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 16.5448 -14.6016 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 17.9737 -16.2516 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 16.5448 -17.0766 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 20.2703 -7.5870 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 15.1160 -16.2516 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 22.2714 -8.4583 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 18.6881 -15.0141 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 15.1160 -13.7766 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 22.6324 -6.8484 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 15.1160 -17.0766 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 21.4185 -5.7308 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 19.4025 -17.0766 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 16.5448 -18.7265 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 20.0243 -5.4182 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 20.8314 -16.2516 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 20.8314 -14.6016 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 15.1160 -19.5514 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 13.6871 -18.7265 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 12.9726 -17.4890 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 17.9737 -11.9230 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 18.7779 -12.1066 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19.3720 -11.4857 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 19.1251 -10.6626 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18.2756 -12.8498 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.9737 -13.7766 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 17.7078 -11.1059 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19.1359 -12.8498 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.3287 -12.4373 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18.2874 -10.4715 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19.7288 -10.0019 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 20.2398 -11.7050 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18.7779 -13.5931 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.3287 -13.2623 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19.8651 -12.1471 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 20.6015 -10.2011 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 20.8587 -11.0584 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19.1219 -9.4431 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19.9093 -9.1968 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.5854 -13.6202 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.2593 -15.0141 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 17.2593 -15.8391 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 16.5448 -16.2516 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 20.8772 -8.1457 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 15.8303 -15.0141 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 15.8303 -15.8391 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 21.6645 -7.8996 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 15.1160 -14.6016 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18.6881 -15.8391 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 21.8450 -7.0945 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 20.4507 -6.7819 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 21.2381 -6.5358 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 15.8303 -17.4890 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 19.4025 -16.2516 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 15.8303 -18.3140 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 19.8438 -6.2232 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 20.1170 -15.8391 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 19.4025 -14.6016 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 20.1170 -15.0141 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 15.1160 -18.7265 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 14.4015 -17.4890 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 14.4015 -18.3140 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 19.4025 -13.7766 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.6871 -17.0766 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 28 1 1 6 0 0 0 43 1 1 1 0 0 0 2 41 1 0 0 0 0 46 2 1 6 0 0 0 3 41 2 0 0 0 0 4 43 1 0 0 0 0 4 47 1 0 0 0 0 44 5 1 6 0 0 0 51 5 1 6 0 0 0 45 6 1 1 0 0 0 55 6 1 1 0 0 0 7 46 1 0 0 0 0 7 53 1 0 0 0 0 48 8 1 6 0 0 0 49 9 1 1 0 0 0 10 51 1 0 0 0 0 10 60 1 0 0 0 0 11 50 1 0 0 0 0 52 12 1 6 0 0 0 13 55 1 0 0 0 0 13 63 1 0 0 0 0 54 14 1 1 0 0 0 56 15 1 1 0 0 0 57 16 1 6 0 0 0 17 58 1 0 0 0 0 59 18 1 1 0 0 0 61 19 1 6 0 0 0 62 20 1 1 0 0 0 64 21 1 6 0 0 0 22 66 1 0 0 0 0 23 24 1 0 0 0 0 23 27 1 0 0 0 0 23 29 1 6 0 0 0 23 31 1 0 0 0 0 24 25 1 0 0 0 0 24 30 1 0 0 0 0 25 26 1 0 0 0 0 25 34 1 0 0 0 0 25 37 1 6 0 0 0 26 32 1 0 0 0 0 26 33 1 0 0 0 0 27 28 1 0 0 0 0 28 35 1 0 0 0 0 28 36 1 0 0 0 0 29 32 1 0 0 0 0 30 35 1 0 0 0 0 31 36 1 0 0 0 0 33 38 1 0 0 0 0 33 40 1 1 0 0 0 33 41 1 0 0 0 0 34 39 1 0 0 0 0 36 42 2 0 0 0 0 38 39 1 0 0 0 0 43 44 1 0 0 0 0 44 45 1 0 0 0 0 45 48 1 0 0 0 0 46 49 1 0 0 0 0 47 48 1 0 0 0 0 47 50 1 1 0 0 0 49 52 1 0 0 0 0 51 56 1 0 0 0 0 52 54 1 0 0 0 0 53 54 1 0 0 0 0 53 58 1 6 0 0 0 55 57 1 0 0 0 0 56 59 1 0 0 0 0 57 62 1 0 0 0 0 59 61 1 0 0 0 0 60 61 1 0 0 0 0 60 65 1 1 0 0 0 62 64 1 0 0 0 0 63 64 1 0 0 0 0 63 66 1 1 0 0 0 M END > PHUB002068 > phytohub > C[C@@H]1O[C@@H](O[C@H]2[C@H](O[C@@]34C[C@]5(CC3=C)CCC3[C@@](C)(CCC[C@@]3(C)C(=O)O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)C5CC4)O[C@H](CO)[C@@H](O)[C@@H]2O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@H](O)[C@H](O)[C@H]1O > InChI=1S/C44H70O22/c1-17-12-43-10-6-22-41(3,8-5-9-42(22,4)40(58)65-38-33(57)30(54)26(50)20(14-46)61-38)23(43)7-11-44(17,16-43)66-39-35(64-36-31(55)28(52)24(48)18(2)59-36)34(27(51)21(15-47)62-39)63-37-32(56)29(53)25(49)19(13-45)60-37/h18-39,45-57H,1,5-16H2,2-4H3/t18-,19+,20+,21+,22?,23?,24-,25+,26+,27+,28+,29-,30-,31+,32+,33+,34-,35+,36-,37-,38-,39-,41+,42+,43+,44-/m0/s1 > QSRAJVGDWKFOGU-DADQEYCJSA-N > C44H70O22 > 951.022 > 950.435873894 > 21 > 136 > -4.047434423263583e-05 > 97.18885851779575 > 0 > 13 > 0 > 0 > (2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl (1R,5R,9S,13S)-13-{[(2S,3R,4S,5R,6R)-5-hydroxy-6-(hydroxymethyl)-4-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-3-{[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy}oxan-2-yl]oxy}-5,9-dimethyl-14-methylidenetetracyclo[11.2.1.0^{1,10}.0^{4,9}]hexadecane-5-carboxylate > -1.14 > -2.885134064333332 > -1.94 > 1 > 0 > 8 > 0 > 12.189672606178025 > 11.75066207027187 > -3.648397751535034 > 353.90000000000003 > 217.0190999999999 > 12 > 0 > 1.10e+01 g/l > (2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl (1R,5R,9S,13S)-13-{[(2S,3R,4S,5R,6R)-5-hydroxy-6-(hydroxymethyl)-4-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-3-{[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy}oxan-2-yl]oxy}-5,9-dimethyl-14-methylidenetetracyclo[11.2.1.0^{1,10}.0^{4,9}]hexadecane-5-carboxylate > 0 $$$$