Mrv1652306192119053D 89 93 0 0 0 0 999 V2000 -6.9438 3.8103 -0.0132 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6808 4.2642 0.4598 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.5924 3.4980 0.1337 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6118 2.2939 -0.5673 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4122 1.6205 -0.8353 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1814 2.1449 -0.4117 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9337 1.4261 -0.7144 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8962 0.1609 -0.1584 O 0 0 0 0 0 0 0 0 0 0 0 0 0.2187 -0.6214 -0.3406 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2147 -1.9033 0.2441 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9940 -2.4022 1.0081 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.0388 -2.9918 0.0979 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4312 -4.2772 -0.0057 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8705 -5.4273 0.7836 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5118 -4.6701 -0.9802 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3487 -2.7153 0.0668 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3766 -3.9841 0.5781 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0440 -4.0874 1.8598 C 0 0 2 0 0 0 0 0 0 0 0 0 2.3086 -2.8380 2.5067 O 0 0 0 0 0 0 0 0 0 0 0 0 2.9108 -3.0049 3.8046 C 0 0 2 0 0 0 0 0 0 0 0 0 3.0750 -1.6084 4.4127 C 0 0 2 0 0 0 0 0 0 0 0 0 1.8037 -0.9540 4.4464 O 0 0 0 0 0 0 0 0 0 0 0 0 4.2564 -3.7295 3.6904 C 0 0 1 0 0 0 0 0 0 0 0 0 4.8295 -3.9578 4.9778 O 0 0 0 0 0 0 0 0 0 0 0 0 4.0571 -5.0730 2.9863 C 0 0 2 0 0 0 0 0 0 0 0 0 5.3389 -5.6889 2.7841 O 0 0 0 0 0 0 0 0 0 0 0 0 3.3415 -4.8913 1.6495 C 0 0 1 0 0 0 0 0 0 0 0 0 3.0835 -6.1905 1.0925 O 0 0 0 0 0 0 0 0 0 0 0 0 2.4384 -2.2828 -0.6915 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4254 -1.0114 -1.2516 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5336 -0.6487 -1.9682 O 0 0 0 0 0 0 0 0 0 0 0 0 1.3173 -0.1778 -1.0777 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2731 1.1628 -1.6759 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2315 1.5890 -2.3162 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0346 1.9598 -1.4811 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0441 3.2336 -2.0176 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0507 3.2299 -3.4486 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.3873 3.1600 -3.9800 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.2056 4.2832 -3.6132 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.5990 4.0363 -4.1822 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6101 5.5971 -4.1363 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.3732 6.7238 -3.6986 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.1635 5.7419 -3.6492 C 0 0 2 0 0 0 0 0 0 0 0 0 0.4096 6.8989 -4.2848 O 0 0 0 0 0 0 0 0 0 0 0 0 0.6545 4.4916 -3.9833 C 0 0 2 0 0 0 0 0 0 0 0 0 0.8145 4.4402 -5.4188 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.1654 3.3449 0.3061 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3616 4.0044 0.5659 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3078 5.1829 1.2602 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.9631 3.7643 -1.1071 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.2053 2.8434 0.4291 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.6991 4.5362 0.3030 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5360 1.8500 -0.9215 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4454 0.6843 -1.3895 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6843 -3.0982 1.7922 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4467 -1.5707 1.5637 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5329 -2.2540 -0.5346 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0947 -5.1350 1.4931 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4310 -6.1677 0.1069 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6676 -5.9139 1.3556 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1244 -5.3951 -1.7035 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3545 -5.1242 -0.4486 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8972 -3.8133 -1.5429 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3532 -4.6640 2.4880 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2119 -3.5687 4.4367 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7422 -0.9883 3.8049 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4645 -1.6537 5.4337 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4424 -1.0419 3.5438 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9702 -3.1235 3.1181 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5837 -4.5629 4.8223 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4981 -5.7618 3.6324 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1654 -6.4614 2.2082 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0063 -4.3793 0.9445 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5300 -6.0422 0.3000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2951 -2.9290 -0.8546 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4081 0.2724 -2.2910 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4679 2.3585 -3.8647 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3020 4.3267 -2.5234 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9940 3.0805 -3.8215 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5685 3.9697 -5.2753 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2973 4.8290 -3.8977 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6274 5.6112 -5.2333 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8001 7.5024 -3.8507 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1514 5.9385 -2.5708 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8293 6.5674 -5.1061 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6590 4.5891 -3.5573 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1002 3.8746 -5.7721 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2332 3.7765 0.6602 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2353 5.4847 1.3201 H 0 0 0 0 0 0 0 0 0 0 0 0 16 29 2 0 0 0 0 43 45 1 0 0 0 0 29 30 1 0 0 0 0 30 32 2 0 0 0 0 45 37 1 0 0 0 0 9 10 2 0 0 0 0 10 16 1 0 0 0 0 9 32 1 0 0 0 0 37 38 1 0 0 0 0 38 39 1 0 0 0 0 39 41 1 0 0 0 0 37 36 1 0 0 0 0 9 8 1 0 0 0 0 32 33 1 0 0 0 0 33 35 1 0 0 0 0 35 7 2 0 0 0 0 7 8 1 0 0 0 0 33 34 2 0 0 0 0 35 36 1 0 0 0 0 18 27 1 0 0 0 0 10 11 1 0 0 0 0 27 25 1 0 0 0 0 11 12 1 0 0 0 0 25 23 1 0 0 0 0 12 13 2 3 0 0 0 23 20 1 0 0 0 0 13 14 1 0 0 0 0 20 19 1 0 0 0 0 13 15 1 0 0 0 0 19 18 1 0 0 0 0 30 31 1 0 0 0 0 7 6 1 0 0 0 0 23 24 1 0 0 0 0 6 5 2 0 0 0 0 25 26 1 0 0 0 0 5 4 1 0 0 0 0 27 28 1 0 0 0 0 4 3 2 0 0 0 0 3 48 1 0 0 0 0 43 44 1 0 0 0 0 48 47 2 0 0 0 0 47 6 1 0 0 0 0 16 17 1 0 0 0 0 21 22 1 0 0 0 0 3 2 1 0 0 0 0 2 1 1 0 0 0 0 41 43 1 0 0 0 0 48 49 1 0 0 0 0 41 42 1 0 0 0 0 45 46 1 0 0 0 0 39 40 1 0 0 0 0 20 21 1 0 0 0 0 18 17 1 0 0 0 0 46 87 1 0 0 0 0 42 83 1 0 0 0 0 41 82 1 6 0 0 0 37 77 1 6 0 0 0 40 79 1 0 0 0 0 40 80 1 0 0 0 0 40 81 1 0 0 0 0 39 78 1 1 0 0 0 45 86 1 1 0 0 0 43 84 1 1 0 0 0 44 85 1 0 0 0 0 18 64 1 1 0 0 0 23 69 1 6 0 0 0 24 70 1 0 0 0 0 25 71 1 1 0 0 0 26 72 1 0 0 0 0 27 73 1 6 0 0 0 28 74 1 0 0 0 0 21 66 1 0 0 0 0 21 67 1 0 0 0 0 20 65 1 1 0 0 0 22 68 1 0 0 0 0 29 75 1 0 0 0 0 11 55 1 0 0 0 0 11 56 1 0 0 0 0 12 57 1 0 0 0 0 14 58 1 0 0 0 0 14 59 1 0 0 0 0 14 60 1 0 0 0 0 15 61 1 0 0 0 0 15 62 1 0 0 0 0 15 63 1 0 0 0 0 31 76 1 0 0 0 0 5 54 1 0 0 0 0 4 53 1 0 0 0 0 47 88 1 0 0 0 0 1 50 1 0 0 0 0 1 51 1 0 0 0 0 1 52 1 0 0 0 0 49 89 1 0 0 0 0 M END > NP0024797 > NP-MRD > [H]OC1=C([H])C(=C([H])C([H])=C1OC([H])([H])[H])C1=C(O[C@@]2([H])O[C@]([H])(C([H])([H])[H])[C@@]([H])(O[H])[C@]([H])(O[H])[C@]2([H])O[H])C(=O)C2=C(O[H])C([H])=C(O[C@]3([H])O[C@]([H])(C([H])([H])O[H])[C@@]([H])(O[H])[C@]([H])(O[H])[C@@]3([H])O[H])C(=C2O1)C([H])([H])C([H])=C(C([H])([H])[H])C([H])([H])[H] > InChI=1S/C33H40O16/c1-12(2)5-7-15-19(46-33-28(43)26(41)23(38)20(11-34)47-33)10-17(36)21-24(39)31(49-32-27(42)25(40)22(37)13(3)45-32)29(48-30(15)21)14-6-8-18(44-4)16(35)9-14/h5-6,8-10,13,20,22-23,25-28,32-38,40-43H,7,11H2,1-4H3/t13-,20-,22-,23-,25+,26+,27+,28-,32-,33-/m1/s1 > DZDNHADXTGSXAK-OWEYWELCSA-N > C33H40O16 > 692.667 > 692.231635208 > 16 > 89 > 69.41526378510657 > 0 > 9 > 0 > 0 > 5-hydroxy-2-(3-hydroxy-4-methoxyphenyl)-8-(3-methylbut-2-en-1-yl)-7-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-3-{[(2R,3S,4S,5S,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy}-4H-chromen-4-one > 0.77 > 0.5084676326666673 > -2.99 > 1 > 5 > 0 > 9.474998925340133 > 7.066808130107518 > -3.612200408172593 > 254.51999999999995 > 168.6013 > 9 > 0 > 7.07e-01 g/l > 5-hydroxy-2-(3-hydroxy-4-methoxyphenyl)-8-(3-methylbut-2-en-1-yl)-7-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-3-{[(2R,3S,4S,5S,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy}chromen-4-one > 0 > NP0024797 > sagittasine C $$$$