Mrv1652304282207142D 61 66 0 0 1 0 999 V2000 -4.2868 4.1250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5724 3.7125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5724 2.8875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2868 2.4750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0013 2.8875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0013 3.7125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7158 2.4750 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.8579 4.1250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1434 3.7125 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.4289 4.1250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4289 4.9500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1434 5.3625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1434 6.1875 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.8579 4.9500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5724 5.3625 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.5724 6.1875 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -4.2868 6.6000 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -4.2868 7.4250 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.5724 7.8375 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.8579 7.4250 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.8579 6.6000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.1434 7.8375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4289 7.4250 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.5724 8.6625 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.0013 7.8375 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.0013 6.1875 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.7158 6.6000 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -6.4302 6.1875 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -7.1447 6.6000 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -7.1447 7.4250 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -6.4302 7.8375 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -5.7158 7.4250 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.4302 8.6625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.8592 7.8375 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.8592 6.1875 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.4302 5.3625 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 5.3625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 4.9500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 4.1250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 3.7125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 3.7125 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 4.1250 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 1.4289 4.9500 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 2.1434 5.3625 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 2.8579 4.9500 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 2.8579 4.1250 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 2.1434 3.7125 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.5724 3.7125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2868 4.1250 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.0013 3.7125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7158 4.1250 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.4302 3.7125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4302 2.8875 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.1447 4.1250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8592 3.7125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5737 4.1250 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.8592 2.8875 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.5724 5.3625 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.1434 6.1875 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 5.3625 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 6.1875 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 1 6 1 0 0 0 0 5 7 1 0 0 0 0 2 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 12 14 1 0 0 0 0 8 14 2 0 0 0 0 14 15 1 0 0 0 0 16 15 1 1 0 0 0 16 17 1 0 0 0 0 17 18 1 0 0 0 0 18 19 1 0 0 0 0 19 20 1 0 0 0 0 20 21 1 0 0 0 0 16 21 1 0 0 0 0 20 22 1 1 0 0 0 22 23 1 0 0 0 0 19 24 1 6 0 0 0 18 25 1 1 0 0 0 17 26 1 6 0 0 0 27 26 1 1 0 0 0 27 28 1 0 0 0 0 28 29 1 0 0 0 0 29 30 1 0 0 0 0 30 31 1 0 0 0 0 31 32 1 0 0 0 0 27 32 1 0 0 0 0 31 33 1 6 0 0 0 30 34 1 1 0 0 0 29 35 1 6 0 0 0 28 36 1 1 0 0 0 11 37 2 0 0 0 0 37 38 1 0 0 0 0 38 39 2 0 0 0 0 39 40 1 0 0 0 0 10 40 2 0 0 0 0 39 41 1 0 0 0 0 42 41 1 1 0 0 0 42 43 1 0 0 0 0 43 44 1 0 0 0 0 44 45 1 0 0 0 0 45 46 1 0 0 0 0 46 47 1 0 0 0 0 42 47 1 0 0 0 0 46 48 1 1 0 0 0 48 49 1 0 0 0 0 49 50 1 0 0 0 0 50 51 1 0 0 0 0 51 52 1 0 0 0 0 52 53 2 0 0 0 0 52 54 1 0 0 0 0 54 55 1 0 0 0 0 55 56 2 0 0 0 0 55 57 1 0 0 0 0 45 58 1 6 0 0 0 44 59 1 1 0 0 0 43 60 1 6 0 0 0 37 61 1 0 0 0 0 M END > NP0060129 > NP-MRD > C[C@@H]1O[C@@H](O[C@@H]2[C@@H](O)[C@H](O)[C@@H](CO)O[C@H]2OC2=C(OC3=CC(O[C@@H]4O[C@H](COCOC(=O)CC(O)=O)[C@@H](O)[C@H](O)[C@H]4O)=CC(O)=C3C2=O)C2=CC=C(O)C=C2)[C@@H](O)[C@H](O)[C@H]1O > InChI=1S/C37H44O24/c1-12-23(44)27(48)30(51)35(55-12)61-34-29(50)24(45)18(9-38)58-37(34)60-33-26(47)22-16(40)6-15(7-17(22)57-32(33)13-2-4-14(39)5-3-13)56-36-31(52)28(49)25(46)19(59-36)10-53-11-54-21(43)8-20(41)42/h2-7,12,18-19,23-25,27-31,34-40,44-46,48-52H,8-11H2,1H3,(H,41,42)/t12-,18+,19+,23-,24+,25+,27+,28-,29-,30-,31+,34+,35-,36+,37-/m0/s1 > GFYBKTBIGUBCIT-VHSADCKQSA-N > C37H44O24 > 872.735 > 872.222252297 > 23 > 105 > 82.38374994615525 > 0 > 12 > 0 > 0 > 3-({[(2R,3S,4S,5R,6S)-6-[(3-{[(2S,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-{[(2S,3S,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy}oxan-2-yl]oxy}-5-hydroxy-2-(4-hydroxyphenyl)-4-oxo-4H-chromen-7-yl)oxy]-3,4,5-trihydroxyoxan-2-yl]methoxy}methoxy)-3-oxopropanoic acid > -0.40 > -2.4367844563333314 > -2.34 > 1 > 6 > -1 > 7.083439558282889 > 3.430629473997068 > -3.6765067042170996 > 377.04 > 191.65720000000007 > 15 > 0 > 3.99e+00 g/l > 3-({[(2R,3S,4S,5R,6S)-6-[(3-{[(2S,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-{[(2S,3S,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy}oxan-2-yl]oxy}-5-hydroxy-2-(4-hydroxyphenyl)-4-oxochromen-7-yl)oxy]-3,4,5-trihydroxyoxan-2-yl]methoxy}methoxy)-3-oxopropanoic acid > 0 > NP0060129 > Kaempferol 3-neohesperidoside-7-(6''-malonylglucoside) $$$$