Mrv2104 06072104352D 67 74 0 0 1 0 999 V2000 17.9757 -20.1990 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 20.6989 -14.5476 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 19.3046 -14.2349 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 16.5467 -20.1990 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 17.9757 -21.8490 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 16.5467 -22.6740 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 20.2725 -13.1837 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 15.1178 -21.8490 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 22.2738 -14.0551 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 18.6902 -20.6115 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 15.1178 -19.3740 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 22.6348 -12.4451 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 15.1178 -22.6740 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 21.4209 -11.3274 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 19.4047 -22.6740 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 16.5467 -24.3241 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 20.8337 -21.8490 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 20.0265 -11.0148 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 20.8337 -20.1990 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 15.1178 -25.1491 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 13.6889 -24.3241 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 20.1192 -18.9614 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 12.9742 -23.0866 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 17.9757 -17.5201 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 18.7800 -17.7037 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19.3742 -17.0828 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 19.1272 -16.2596 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18.2777 -18.4471 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.9757 -19.3740 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 17.7098 -16.7030 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19.1380 -18.4471 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.3307 -18.0346 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18.2894 -16.0685 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19.7311 -15.5988 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 20.2421 -17.3022 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18.7800 -19.1903 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.3307 -18.8596 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19.8673 -17.7443 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 20.6037 -15.7981 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 20.8610 -16.6554 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19.1241 -15.0400 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19.9116 -14.7938 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.5873 -19.2174 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.2613 -20.6115 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 17.2613 -21.4365 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 16.5467 -21.8490 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 20.8794 -13.7425 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 15.8322 -20.6115 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 15.8322 -21.4365 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 21.6669 -13.4964 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 15.1178 -20.1990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18.6902 -21.4365 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 21.8473 -12.6912 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 20.4530 -12.3786 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 21.2404 -12.1325 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 15.8322 -23.0866 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 19.4047 -21.8490 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 15.8322 -23.9116 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 19.8460 -11.8199 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 20.1192 -21.4365 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 19.4047 -20.1990 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 20.1192 -20.6115 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 15.1178 -24.3241 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 14.4033 -23.0866 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 14.4033 -23.9116 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 19.4047 -19.3740 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.6889 -22.6740 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 29 1 1 6 0 0 0 44 1 1 1 0 0 0 2 42 1 0 0 0 0 47 2 1 6 0 0 0 3 42 2 0 0 0 0 4 44 1 0 0 0 0 4 48 1 0 0 0 0 45 5 1 6 0 0 0 52 5 1 6 0 0 0 46 6 1 1 0 0 0 56 6 1 1 0 0 0 7 47 1 0 0 0 0 7 54 1 0 0 0 0 49 8 1 6 0 0 0 50 9 1 1 0 0 0 10 52 1 0 0 0 0 10 61 1 0 0 0 0 11 51 1 0 0 0 0 53 12 1 6 0 0 0 13 56 1 0 0 0 0 13 64 1 0 0 0 0 55 14 1 1 0 0 0 57 15 1 1 0 0 0 58 16 1 6 0 0 0 60 17 1 6 0 0 0 18 59 1 0 0 0 0 62 19 1 1 0 0 0 63 20 1 1 0 0 0 65 21 1 6 0 0 0 22 66 1 0 0 0 0 23 67 1 0 0 0 0 24 25 1 0 0 0 0 24 28 1 0 0 0 0 24 30 1 6 0 0 0 24 32 1 0 0 0 0 25 26 1 0 0 0 0 25 31 1 0 0 0 0 26 27 1 0 0 0 0 26 35 1 0 0 0 0 26 38 1 6 0 0 0 27 33 1 0 0 0 0 27 34 1 0 0 0 0 28 29 1 0 0 0 0 29 36 1 0 0 0 0 29 37 1 0 0 0 0 30 33 1 0 0 0 0 31 36 1 0 0 0 0 32 37 1 0 0 0 0 34 39 1 0 0 0 0 34 41 1 1 0 0 0 34 42 1 0 0 0 0 35 40 1 0 0 0 0 37 43 2 0 0 0 0 39 40 1 0 0 0 0 44 45 1 0 0 0 0 45 46 1 0 0 0 0 46 49 1 0 0 0 0 47 50 1 0 0 0 0 48 49 1 0 0 0 0 48 51 1 1 0 0 0 50 53 1 0 0 0 0 52 57 1 0 0 0 0 53 55 1 0 0 0 0 54 55 1 0 0 0 0 54 59 1 6 0 0 0 56 58 1 0 0 0 0 57 60 1 0 0 0 0 58 63 1 0 0 0 0 60 62 1 0 0 0 0 61 62 1 0 0 0 0 61 66 1 6 0 0 0 63 65 1 0 0 0 0 64 65 1 0 0 0 0 64 67 1 1 0 0 0 M END > PHUB002066 > phytohub > C[C@@]12CCC[C@](C)(C1CC[C@@]13CC(=C)[C@@](C1)(CCC23)O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@H]1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)C(=O)O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O > InChI=1S/C44H70O23/c1-17-11-43-9-5-22-41(2,7-4-8-42(22,3)40(59)66-38-33(58)30(55)26(51)20(14-47)62-38)23(43)6-10-44(17,16-43)67-39-35(65-37-32(57)29(54)25(50)19(13-46)61-37)34(27(52)21(15-48)63-39)64-36-31(56)28(53)24(49)18(12-45)60-36/h18-39,45-58H,1,4-16H2,2-3H3/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+/m1/s1 > HELXLJCILKEWJH-UXNRVLLZSA-N > C44H70O23 > 967.021 > 966.430788514 > 22 > 137 > -4.41322089038201e-05 > 98.21419080244738 > 0 > 14 > 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)-3,4-bis({[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy})oxan-2-yl]oxy}-5,9-dimethyl-14-methylidenetetracyclo[11.2.1.0^{1,10}.0^{4,9}]hexadecane-5-carboxylate > -1.45 > -3.9320440309999984 > -1.83 > 1 > 0 > 8 > 0 > 12.189309101138173 > 11.750304583017469 > -3.648397751535034 > 374.13000000000005 > 218.56279999999987 > 13 > 0 > 1.44e+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)-3,4-bis({[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-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 $$$$