Mrv2104 06072104362D 65 72 0 0 1 0 999 V2000 16.4579 -16.0379 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 19.1810 -10.3869 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 17.7867 -10.0743 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 15.0290 -16.0379 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 16.4579 -17.6879 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 15.0290 -18.5129 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 18.7545 -9.0231 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 13.6001 -17.6879 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 20.7558 -9.8944 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 15.7434 -18.9254 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 13.6001 -15.2129 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 21.1167 -8.2844 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 13.6001 -18.5129 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 19.9028 -7.1669 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 17.8868 -18.5129 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 15.0290 -20.1629 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 18.5085 -6.8543 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 17.8868 -20.1629 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 16.4579 -20.9879 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 13.6001 -20.9879 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 12.1712 -20.1629 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 11.4566 -18.9254 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 16.4579 -13.3592 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 17.2622 -13.5428 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.8563 -12.9220 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 17.6094 -12.0989 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.7598 -14.2861 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.4579 -15.2129 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 16.1920 -12.5421 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.6201 -14.2861 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.8129 -13.8736 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.7716 -11.9077 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18.2131 -11.4381 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 18.7241 -13.1413 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.2622 -15.0293 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.8129 -14.6986 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18.3493 -13.5834 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19.0857 -11.6373 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19.3430 -12.4946 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.6061 -10.8793 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18.3936 -10.6331 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.0696 -15.0565 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.7434 -16.4504 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 15.7434 -17.2754 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 15.0290 -17.6879 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 19.3615 -9.5819 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 14.3145 -16.4504 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 14.3145 -17.2754 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 20.1488 -9.3356 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 13.6001 -16.0379 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.4579 -18.5129 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 20.3292 -8.5307 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 18.9350 -8.2181 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 19.7224 -7.9720 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 14.3145 -18.9254 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 17.1722 -18.9254 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 14.3145 -19.7504 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 18.3281 -7.6594 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.1722 -19.7504 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 15.7434 -19.7504 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.4579 -20.1629 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 13.6001 -20.1629 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 12.8856 -18.9254 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 12.8856 -19.7504 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 12.1712 -18.5129 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 1 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 6 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 65 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 62 64 1 0 0 0 0 63 64 1 0 0 0 0 63 65 1 1 0 0 0 M END > PHUB002071 > 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]1OC[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/C43H68O22/c1-17-11-42-9-5-22-40(2,7-4-8-41(22,3)39(57)64-37-32(56)29(53)26(50)20(13-45)60-37)23(42)6-10-43(17,16-42)65-38-34(63-35-30(54)24(48)18(47)15-58-35)33(27(51)21(14-46)61-38)62-36-31(55)28(52)25(49)19(12-44)59-36/h18-38,44-56H,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+,40-,41-,42-,43+/m1/s1 > HYLAUKAHEAUVFE-RDHUZAIOSA-N > C43H68O22 > 936.995 > 936.42022383 > 21 > 133 > -3.319671840058441e-05 > 94.39074820678793 > 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,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxy}oxan-2-yl]oxy}-5,9-dimethyl-14-methylidenetetracyclo[11.2.1.0^{1,10}.0^{4,9}]hexadecane-5-carboxylate > -1.44 > -3.3017090889999974 > -1.89 > 1 > 0 > 8 > 0 > 12.190438951130286 > 11.751420903491688 > -3.648397751535034 > 353.90000000000003 > 212.6002999999999 > 12 > 0 > 1.20e+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,4S,5R)-3,4,5-trihydroxyoxan-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 $$$$