Mrv1652306192123553D 80 84 0 0 0 0 999 V2000 -3.7742 0.4859 -2.4714 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5983 0.6136 -3.4338 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.7899 1.7060 -2.9715 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.5952 1.8988 -3.7403 C 0 0 1 0 0 0 0 0 0 0 0 0 0.2867 0.7811 -3.6479 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0024 0.7350 -2.3952 C 0 0 1 0 0 0 0 0 0 0 0 0 0.8528 -0.6466 -1.7190 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.5175 -0.7938 -1.3105 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8157 -2.1047 -0.9812 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9670 -2.5363 0.2862 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7445 -1.6633 1.4543 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1825 -2.0483 2.4359 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4233 -1.2371 3.5465 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2677 -0.0386 3.6791 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0462 0.7919 4.7373 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.2012 0.3541 2.7280 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4404 -0.4568 1.6161 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2811 -3.8392 0.6411 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.5207 -4.7532 -0.3516 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8724 -6.0429 0.0521 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1263 -7.0123 -0.9143 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4737 -8.2843 -0.5681 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.0337 -6.7131 -2.2704 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6818 -5.4254 -2.6660 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6072 -5.1916 -4.0124 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.4242 -4.4421 -1.7050 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0466 -3.0754 -2.0818 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9255 -2.7700 -3.2656 O 0 0 0 0 0 0 0 0 0 0 0 0 1.6839 -0.7332 -0.5582 O 0 0 0 0 0 0 0 0 0 0 0 0 3.0807 -0.5684 -0.8220 C 0 0 2 0 0 0 0 0 0 0 0 0 3.8308 -0.7467 0.5077 C 0 0 1 0 0 0 0 0 0 0 0 0 3.5287 0.3519 1.3899 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7368 0.1185 2.7157 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1440 -0.9332 3.1880 O 0 0 0 0 0 0 0 0 0 0 0 0 3.4522 1.3662 3.4900 C 0 0 2 0 0 0 0 0 0 0 0 0 3.3614 1.1264 4.9607 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4892 0.4947 5.5402 O 0 0 0 0 0 0 0 0 0 0 0 0 4.3501 1.7224 5.6552 O 0 0 0 0 0 0 0 0 0 0 0 0 3.3501 0.7988 -1.4587 C 0 0 1 0 0 0 0 0 0 0 0 0 4.7266 0.9198 -1.8281 O 0 0 0 0 0 0 0 0 0 0 0 0 2.4849 0.9686 -2.7087 C 0 0 2 0 0 0 0 0 0 0 0 0 2.7008 2.2916 -3.2292 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.9543 2.1918 -5.2124 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.6184 3.4672 -5.2949 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.8335 1.0630 -5.7671 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.2569 1.3434 -7.1080 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.0637 0.8379 -4.8811 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.7885 -0.2815 -5.4043 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.3989 -0.3805 -2.7067 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4140 0.3799 -1.4423 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3974 1.3866 -2.4944 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0257 -0.3170 -3.3752 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1037 2.7932 -3.3376 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6377 1.5154 -1.7133 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1252 -1.4356 -2.4326 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7371 -2.9787 2.3352 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1505 -1.5531 4.2894 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7291 0.4592 5.2387 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7371 1.2912 2.8476 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1693 -0.1347 0.8764 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9440 -6.2716 1.1111 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5057 -8.3576 0.4003 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2344 -7.4784 -3.0150 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3549 -4.2515 -4.1524 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4058 -1.3738 -1.4936 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5183 -1.6926 0.9662 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9129 -0.7621 0.3396 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4990 1.7991 3.1690 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2446 2.0927 3.2807 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1863 1.4808 6.5914 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1253 1.6139 -0.7601 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7834 1.7563 -2.3337 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8257 0.2827 -3.4954 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2642 2.3195 -4.1011 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0474 2.2715 -5.8218 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3108 3.4885 -4.6110 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2494 0.1355 -5.8232 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9149 0.6520 -7.3173 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7248 1.7103 -4.9520 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6423 -0.3271 -4.9394 H 0 0 0 0 0 0 0 0 0 0 0 0 27 28 2 0 0 0 0 23 24 1 0 0 0 0 21 22 1 0 0 0 0 24 26 2 0 0 0 0 24 25 1 0 0 0 0 21 23 2 0 0 0 0 47 45 1 0 0 0 0 45 43 1 0 0 0 0 43 4 1 0 0 0 0 4 3 1 0 0 0 0 3 2 1 0 0 0 0 2 47 1 0 0 0 0 4 5 1 0 0 0 0 45 46 1 0 0 0 0 11 12 2 0 0 0 0 19 20 2 0 0 0 0 12 13 1 0 0 0 0 20 21 1 0 0 0 0 13 14 2 0 0 0 0 19 18 1 0 0 0 0 14 16 1 0 0 0 0 26 27 1 0 0 0 0 16 17 2 0 0 0 0 17 11 1 0 0 0 0 7 6 1 0 0 0 0 6 41 1 0 0 0 0 41 39 1 0 0 0 0 39 30 1 0 0 0 0 30 29 1 0 0 0 0 29 7 1 0 0 0 0 39 40 1 0 0 0 0 41 42 1 0 0 0 0 6 5 1 0 0 0 0 27 9 1 0 0 0 0 14 15 1 0 0 0 0 38 36 1 0 0 0 0 9 10 2 0 0 0 0 36 35 1 0 0 0 0 10 18 1 0 0 0 0 35 33 1 0 0 0 0 19 26 1 0 0 0 0 33 32 1 0 0 0 0 10 11 1 0 0 0 0 33 34 2 0 0 0 0 36 37 2 0 0 0 0 32 31 1 0 0 0 0 9 8 1 0 0 0 0 47 48 1 0 0 0 0 2 1 1 0 0 0 0 43 44 1 0 0 0 0 30 31 1 0 0 0 0 7 8 1 0 0 0 0 23 63 1 0 0 0 0 20 61 1 0 0 0 0 22 62 1 0 0 0 0 25 64 1 0 0 0 0 12 56 1 0 0 0 0 13 57 1 0 0 0 0 16 59 1 0 0 0 0 17 60 1 0 0 0 0 15 58 1 0 0 0 0 44 76 1 0 0 0 0 48 80 1 0 0 0 0 47 79 1 1 0 0 0 4 53 1 1 0 0 0 1 49 1 0 0 0 0 1 50 1 0 0 0 0 1 51 1 0 0 0 0 2 52 1 6 0 0 0 43 75 1 6 0 0 0 45 77 1 6 0 0 0 46 78 1 0 0 0 0 7 55 1 6 0 0 0 39 71 1 1 0 0 0 40 72 1 0 0 0 0 41 73 1 6 0 0 0 42 74 1 0 0 0 0 6 54 1 1 0 0 0 31 66 1 0 0 0 0 31 67 1 0 0 0 0 30 65 1 6 0 0 0 38 70 1 0 0 0 0 35 68 1 0 0 0 0 35 69 1 0 0 0 0 M END > NP0030620 > NP-MRD > [H]OC(=O)C([H])([H])C(=O)OC([H])([H])[C@@]1([H])O[C@@]([H])(OC2=C(OC3=C([H])C(O[H])=C([H])C(O[H])=C3C2=O)C2=C([H])C([H])=C(O[H])C([H])=C2[H])[C@]([H])(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@@]([H])(O[H])[C@]1([H])O[H] > InChI=1S/C30H32O18/c1-10-20(37)23(40)25(42)29(44-10)48-28-24(41)21(38)16(9-43-18(36)8-17(34)35)46-30(28)47-27-22(39)19-14(33)6-13(32)7-15(19)45-26(27)11-2-4-12(31)5-3-11/h2-7,10,16,20-21,23-25,28-33,37-38,40-42H,8-9H2,1H3,(H,34,35)/t10-,16+,20-,21+,23+,24-,25+,28+,29-,30-/m0/s1 > JTOOPMHFLOLUPJ-BAIKRSKJSA-N > C30H32O18 > 680.568 > 680.15886419 > 17 > 80 > 63.94598664268598 > 0 > 9 > 0 > 0 > 3-{[(2R,3S,4S,5R,6S)-6-{[5,7-dihydroxy-2-(4-hydroxyphenyl)-4-oxo-4H-chromen-3-yl]oxy}-3,4-dihydroxy-5-{[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy}oxan-2-yl]methoxy}-3-oxopropanoic acid > 0.90 > -0.23184179699999882 > -2.48 > 1 > 5 > -2 > 6.372893163118035 > 3.4854664325040865 > -3.649399928614894 > 288.65999999999997 > 153.6598 > 10 > 0 > 2.26e+00 g/l > 3-{[(2R,3S,4S,5R,6S)-6-{[5,7-dihydroxy-2-(4-hydroxyphenyl)-4-oxochromen-3-yl]oxy}-3,4-dihydroxy-5-{[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy}oxan-2-yl]methoxy}-3-oxopropanoic acid > 0 > NP0030620 > kaempferol 3-O-(2''-O-alpha-rhamnosyl-6''-O-malonyl)-beta-glucoside $$$$