Mrv2104 12202310412D 79 88 0 0 1 0 999 V2000 12.1531 -14.2357 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 12.1531 -15.0608 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.4385 -13.8231 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.4385 -15.4732 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.7240 -14.2357 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.7240 -15.0608 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 12.8676 -13.8232 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 13.5821 -14.2358 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 12.8676 -15.4732 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.5820 -15.0608 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.8677 -12.9983 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.5823 -12.5858 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.2967 -13.8233 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 14.2967 -12.9984 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 15.0811 -14.0784 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.5661 -13.4110 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 15.0814 -12.7435 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 16.3508 -13.1562 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 16.3509 -12.3313 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 15.5665 -12.0762 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 16.3512 -11.5064 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 17.1355 -12.5865 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.1359 -11.2517 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 17.6206 -11.9191 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.1542 -13.4156 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.5857 -13.4156 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 14.3014 -12.1731 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.3118 -11.2914 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.8486 -10.8375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18.5642 -11.2482 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 19.2776 -10.8337 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 19.2755 -10.0088 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 19.9932 -11.2446 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 19.9890 -9.5945 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 20.7066 -10.8300 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 20.7045 -10.0051 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 17.1344 -10.4236 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18.5559 -9.5885 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 21.4187 -9.5885 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 19.9873 -8.7735 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 21.4187 -11.2387 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 21.4187 -12.0637 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 12.8700 -14.6482 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 14.3014 -14.6482 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 15.0767 -13.5647 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 15.5638 -14.2407 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.0071 -15.4831 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.2912 -15.0735 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 8.5783 -15.4886 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 9.2880 -14.2484 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.8622 -15.0789 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 8.5719 -13.8385 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 7.8590 -14.2539 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 8.5814 -16.3135 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.8683 -16.7289 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 7.1493 -15.4939 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.1524 -16.3189 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.5688 -13.0137 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1429 -13.8440 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.8714 -17.5537 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 7.1585 -17.9688 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 6.4395 -16.7341 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 6.4425 -17.5590 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 5.7230 -16.3181 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1544 -18.7933 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.5858 -17.9583 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.7230 -17.9782 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.2816 -12.6105 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.1444 -13.0180 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 6.4307 -12.6042 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 7.8596 -12.6068 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.4323 -11.7791 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 7.8612 -11.7818 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 7.1475 -11.3680 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 8.5758 -11.3779 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7130 -13.0081 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.1444 -10.5429 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.5770 -10.5578 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.7142 -11.3629 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3 1 1 0 0 0 0 4 2 1 0 0 0 0 5 3 1 0 0 0 0 6 4 1 0 0 0 0 6 5 1 0 0 0 0 7 1 1 0 0 0 0 2 1 1 0 0 0 0 9 2 2 0 0 0 0 10 8 1 0 0 0 0 10 9 1 0 0 0 0 11 7 1 0 0 0 0 8 7 1 0 0 0 0 12 11 1 0 0 0 0 13 8 1 0 0 0 0 14 12 1 0 0 0 0 15 13 1 0 0 0 0 14 13 1 0 0 0 0 16 15 1 0 0 0 0 17 14 1 0 0 0 0 18 16 1 0 0 0 0 17 16 1 0 0 0 0 19 18 1 0 0 0 0 20 17 1 0 0 0 0 20 19 1 0 0 0 0 19 21 1 6 0 0 0 19 22 1 1 0 0 0 23 21 1 0 0 0 0 24 22 1 0 0 0 0 24 23 1 0 0 0 0 1 25 1 1 0 0 0 8 26 1 1 0 0 0 14 27 1 1 0 0 0 20 28 1 6 0 0 0 29 23 1 0 0 0 0 29 30 1 0 0 0 0 31 30 1 1 0 0 0 32 31 1 0 0 0 0 33 31 1 0 0 0 0 34 32 1 0 0 0 0 35 33 1 0 0 0 0 36 34 1 0 0 0 0 36 35 1 0 0 0 0 23 37 1 1 0 0 0 32 38 1 6 0 0 0 36 39 1 6 0 0 0 34 40 1 1 0 0 0 35 41 1 1 0 0 0 41 42 1 0 0 0 0 7 43 1 6 0 0 0 13 44 1 6 0 0 0 17 45 1 6 0 0 0 16 46 1 6 0 0 0 6 47 1 1 0 0 0 48 47 1 1 0 0 0 49 48 1 0 0 0 0 50 48 1 0 0 0 0 53 51 1 0 0 0 0 53 52 1 0 0 0 0 49 54 1 6 0 0 0 51 49 1 0 0 0 0 55 54 1 1 0 0 0 51 56 1 1 0 0 0 52 50 1 0 0 0 0 52 58 1 1 0 0 0 53 59 1 6 0 0 0 60 55 1 0 0 0 0 57 55 1 0 0 0 0 61 60 1 0 0 0 0 62 57 1 0 0 0 0 63 61 1 0 0 0 0 63 62 1 0 0 0 0 62 64 1 6 0 0 0 61 65 1 6 0 0 0 60 66 1 6 0 0 0 63 67 1 1 0 0 0 58 68 1 0 0 0 0 69 59 1 1 0 0 0 70 69 1 0 0 0 0 71 69 1 0 0 0 0 72 70 1 0 0 0 0 73 71 1 0 0 0 0 74 72 1 0 0 0 0 74 73 1 0 0 0 0 73 75 1 1 0 0 0 70 76 1 6 0 0 0 74 77 1 6 0 0 0 75 78 1 0 0 0 0 72 79 1 1 0 0 0 M END > PHUB002889 > phytohub > [H][C@]12C[C@@]3([H])[C@]4([H])CC=C5C[C@H](CC[C@]5(C)[C@@]4([H])CC[C@]3(C)[C@@]1([H])[C@H](C)[C@@]1(CC[C@@](C)(CO[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)O1)O2)O[C@@H]1O[C@H](CO)[C@@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@H](O)[C@H]1O[C@@H]1O[C@@H](C)[C@H](O)[C@@H](O)[C@H]1O > InChI=1S/C51H82O23/c1-20-31-27(73-51(20)13-12-48(3,74-51)19-65-44-38(61)36(59)33(56)28(16-52)68-44)15-26-24-7-6-22-14-23(8-10-49(22,4)25(24)9-11-50(26,31)5)67-47-43(72-45-39(62)35(58)32(55)21(2)66-45)41(64)42(30(18-54)70-47)71-46-40(63)37(60)34(57)29(17-53)69-46/h6,20-21,23-47,52-64H,7-19H2,1-5H3/t20-,21-,23-,24+,25-,26-,27-,28+,29+,30+,31-,32-,33+,34+,35+,36-,37-,38+,39+,40+,41-,42+,43+,44+,45-,46-,47+,48-,49-,50-,51-/m0/s1 > XNKSKPFVXMYCKU-QTPGKRPGSA-N > C51H82O23 > 1063.194 > 1062.5246889 > 23 > 156 > -3.695394502098293e-05 > 113.79878176993505 > 0 > 13 > 0 > 0 > (2R,3R,4S,5S,6R)-2-{[(1'S,2S,2'S,4'S,5S,7'S,8'R,9'S,12'S,13'R,16'S)-16'-{[(2R,3R,4S,5S,6R)-4-hydroxy-6-(hydroxymethyl)-5-{[(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}-5,7',9',13'-tetramethyl-5'-oxaspiro[oxolane-2,6'-pentacyclo[10.8.0.0^{2,9}.0^{4,8}.0^{13,18}]icosan]-18'-en-5-yl]methoxy}-6-(hydroxymethyl)oxane-3,4,5-triol > -2.2684269269999984 > 1 > 0 > 10 > 0 > 12.186860997089173 > 11.751086768076213 > -3.6483775752014167 > 355.29 > 249.90350000000012 > 12 > 0 > (2R,3R,4S,5S,6R)-2-[(1'S,2S,2'S,4'S,5S,7'S,8'R,9'S,12'S,13'R,16'S)-16'-{[(2R,3R,4S,5S,6R)-4-hydroxy-6-(hydroxymethyl)-5-{[(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}-5,7',9',13'-tetramethyl-5'-oxaspiro[oxolane-2,6'-pentacyclo[10.8.0.0^{2,9}.0^{4,8}.0^{13,18}]icosan]-18'-en-5-ylmethoxy]-6-(hydroxymethyl)oxane-3,4,5-triol > 0 $$$$