Mrv1652309092202462D 50 54 0 0 1 0 999 V2000 -2.1434 3.7125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4289 3.3000 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.4289 2.4750 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 2.0625 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.7145 1.2375 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.4289 0.8250 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.4289 0.0000 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.7145 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 -1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -1.6500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -2.4750 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 -0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.1434 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8579 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8579 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5724 1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2868 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0013 1.2375 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.2868 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5724 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1434 -1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 -1.6500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 -2.4750 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.1434 -0.4125 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.8579 0.0000 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.5724 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2868 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.0013 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0013 -1.2375 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.7158 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.4302 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.8427 0.3020 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0177 -1.1270 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.1447 -0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.8592 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.5737 -0.8250 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.8592 0.4125 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.8579 0.8250 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.5724 1.2375 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.1434 1.2375 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.1434 2.0625 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 2.4750 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 0.7145 2.0625 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 3.3000 0.0000 C 0 0 2 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 -0.7145 3.7125 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.7145 4.5375 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 1 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 6 0 0 0 6 5 1 1 0 0 0 6 7 1 0 0 0 0 7 8 1 6 0 0 0 8 9 2 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 10 12 2 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 8 14 1 0 0 0 0 13 15 1 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 17 18 2 0 0 0 0 18 19 1 0 0 0 0 19 20 2 0 0 0 0 20 21 1 0 0 0 0 20 22 1 0 0 0 0 22 23 2 0 0 0 0 17 23 1 0 0 0 0 16 24 1 0 0 0 0 24 25 1 0 0 0 0 12 25 1 0 0 0 0 25 26 2 0 0 0 0 7 27 1 0 0 0 0 27 28 1 0 0 0 0 28 29 1 6 0 0 0 29 30 1 0 0 0 0 30 31 1 0 0 0 0 31 32 2 0 0 0 0 31 33 1 0 0 0 0 33 34 1 0 0 0 0 34 35 1 0 0 0 0 34 36 1 0 0 0 0 34 37 1 0 0 0 0 37 38 1 0 0 0 0 38 39 2 0 0 0 0 38 40 1 0 0 0 0 28 41 1 0 0 0 0 41 42 1 1 0 0 0 41 43 1 0 0 0 0 6 43 1 0 0 0 0 43 44 1 6 0 0 0 4 45 1 0 0 0 0 45 46 1 1 0 0 0 45 47 1 0 0 0 0 47 48 1 1 0 0 0 47 49 1 0 0 0 0 2 49 1 0 0 0 0 49 50 1 6 0 0 0 M END > NP0276570 > NP-MRD > C[C@@H]1O[C@@H](O[C@@H]2[C@@H](O)[C@H](O)[C@@H](COC(=O)CC(C)(O)CC(O)=O)O[C@H]2C2=CC(O)=C3C(=O)CC(OC3=C2)C2=CC=C(O)C=C2)[C@H](O)[C@H](O)[C@H]1O > InChI=1S/C33H40O17/c1-13-25(40)27(42)29(44)32(47-13)50-31-28(43)26(41)21(12-46-23(39)11-33(2,45)10-22(37)38)49-30(31)15-7-17(35)24-18(36)9-19(48-20(24)8-15)14-3-5-16(34)6-4-14/h3-8,13,19,21,25-32,34-35,40-45H,9-12H2,1-2H3,(H,37,38)/t13-,19?,21+,25-,26+,27+,28-,29+,30-,31+,32-,33?/m0/s1 > WDHYIBBEKBKMBK-SLGUWNAVSA-N > C33H40O17 > 708.666 > 708.226549828 > 16 > 90 > 70.16698779734108 > 0 > 9 > 0 > 0 > 5-{[(2R,3S,4S,5R,6S)-3,4-dihydroxy-6-[5-hydroxy-2-(4-hydroxyphenyl)-4-oxo-3,4-dihydro-2H-1-benzopyran-7-yl]-5-{[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy}oxan-2-yl]methoxy}-3-hydroxy-3-methyl-5-oxopentanoic acid > -0.426343328333332 > 1 > 5 > -1 > 8.537757155923265 > 3.7531560175063414 > -3.612182611473183 > 279.42999999999995 > 163.94230000000005 > 11 > 0 > 5-{[(2R,3S,4S,5R,6S)-3,4-dihydroxy-6-[5-hydroxy-2-(4-hydroxyphenyl)-4-oxo-2,3-dihydro-1-benzopyran-7-yl]-5-{[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy}oxan-2-yl]methoxy}-3-hydroxy-3-methyl-5-oxopentanoic acid > 0 > NP0276570 > 5-{[(2r,3s,4s,5r,6s)-3,4-dihydroxy-6-[5-hydroxy-2-(4-hydroxyphenyl)-4-oxo-2,3-dihydro-1-benzopyran-7-yl]-5-{[(2s,3r,4r,5r,6s)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy}oxan-2-yl]methoxy}-3-hydroxy-3-methyl-5-oxopentanoic acid $$$$