Mrv1652304282202292D 86 94 0 0 1 0 999 V2000 -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 0.7145 -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 2.1434 -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 2.8579 -1.6500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8579 -2.4750 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 3.5724 -2.8875 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 3.5724 -3.7125 0.0000 C 0 0 2 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 C 0 0 1 0 0 0 0 0 0 0 0 0 2.1434 -2.8875 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 2.8579 -4.9500 0.0000 O 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 4.2868 -2.4750 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.0013 -2.8875 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 5.7158 -2.4750 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 6.4302 -2.8875 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 6.4302 -3.7125 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 5.7158 -4.1250 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 5.0013 -3.7125 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.7158 -4.9500 0.0000 C 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 6.4302 -6.1875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7158 -6.6000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.1447 -6.6000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8592 -6.1875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5737 -6.6000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.2881 -6.1875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.0026 -6.6000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.0026 -7.4250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.2881 -7.8375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5737 -7.4250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.2881 -8.6625 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.7171 -7.8375 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.1447 -4.1250 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.1447 -2.4750 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.7158 -1.6500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.4302 -1.2375 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 6.4302 -0.4125 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 7.1447 -0.0000 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 7.8592 -0.4125 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 7.8592 -1.2375 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 7.1447 -1.6500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.5737 -1.6500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5737 -2.4750 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.5737 -0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.1447 0.8250 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.7158 -0.0000 0.0000 O 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 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 5.0013 -0.4125 0.0000 O 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 5.0013 2.0625 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 5.7158 2.4750 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 5.7158 3.3000 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 5.0013 3.7125 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 4.2868 3.3000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2868 2.4750 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.0013 4.5375 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.2868 4.9500 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 3.5724 4.5375 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8579 4.9500 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 2.8579 5.7750 0.0000 C 0 0 1 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 5.7750 0.0000 C 0 0 2 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 3.5724 7.0125 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 2.1434 4.5375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4302 3.7125 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.4302 2.0625 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.5724 2.0625 0.0000 O 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 -1.4289 0.0000 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 7 8 1 0 0 0 0 8 9 2 0 0 0 0 9 10 1 0 0 0 0 4 10 1 0 0 0 0 10 11 2 0 0 0 0 9 12 1 0 0 0 0 13 12 1 1 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 17 18 1 0 0 0 0 13 18 1 0 0 0 0 17 19 1 6 0 0 0 16 20 1 1 0 0 0 15 21 1 1 0 0 0 14 22 1 6 0 0 0 23 22 1 1 0 0 0 23 24 1 0 0 0 0 24 25 1 0 0 0 0 25 26 1 0 0 0 0 26 27 1 0 0 0 0 27 28 1 0 0 0 0 23 28 1 0 0 0 0 27 29 1 1 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 2 0 0 0 0 34 35 1 0 0 0 0 35 36 2 0 0 0 0 36 37 1 0 0 0 0 37 38 2 0 0 0 0 38 39 1 0 0 0 0 39 40 2 0 0 0 0 35 40 1 0 0 0 0 39 41 1 0 0 0 0 38 42 1 0 0 0 0 26 43 1 6 0 0 0 25 44 1 6 0 0 0 24 45 1 6 0 0 0 46 45 1 1 0 0 0 46 47 1 0 0 0 0 47 48 1 0 0 0 0 48 49 1 0 0 0 0 49 50 1 0 0 0 0 50 51 1 0 0 0 0 46 51 1 0 0 0 0 50 52 1 6 0 0 0 52 53 1 0 0 0 0 49 54 1 6 0 0 0 48 55 1 1 0 0 0 47 56 1 6 0 0 0 8 57 1 0 0 0 0 57 58 2 0 0 0 0 58 59 1 0 0 0 0 59 60 2 0 0 0 0 60 61 1 0 0 0 0 61 62 2 0 0 0 0 57 62 1 0 0 0 0 61 63 1 0 0 0 0 60 64 1 0 0 0 0 65 64 1 1 0 0 0 65 66 1 0 0 0 0 66 67 1 0 0 0 0 67 68 1 0 0 0 0 68 69 1 0 0 0 0 69 70 1 0 0 0 0 65 70 1 0 0 0 0 68 71 1 6 0 0 0 72 71 1 6 0 0 0 72 73 1 0 0 0 0 73 74 1 0 0 0 0 74 75 1 0 0 0 0 75 76 1 0 0 0 0 76 77 1 0 0 0 0 72 77 1 0 0 0 0 77 78 1 6 0 0 0 76 79 1 6 0 0 0 75 80 1 6 0 0 0 74 81 1 1 0 0 0 67 82 1 6 0 0 0 66 83 1 1 0 0 0 59 84 1 0 0 0 0 3 85 1 0 0 0 0 1 86 1 0 0 0 0 M END > NP0053998 > NP-MRD > C[C@@H]1O[C@@H](O[C@H]2CO[C@H](OC3=C(O)C=C(C=C3O)C3=C(O[C@@H]4O[C@@H](C)[C@H](O)[C@H](O)[C@H]4O[C@@H]4O[C@H](COC(=O)\C=C\C5=CC=C(O)C(O)=C5)[C@@H](O)[C@@H](O)[C@H]4O[C@@H]4O[C@@H](CO)[C@@H](O)[C@H](O)[C@H]4O)C(=O)C4=C(O)C=C(O)C=C4O3)[C@H](O)[C@H]2O)[C@@H](O)[C@@H](O)[C@H]1O > InChI=1S/C53H64O33/c1-15-31(62)37(68)42(73)50(77-15)81-28-14-76-49(41(72)35(28)66)83-45-23(59)8-18(9-24(45)60)44-46(36(67)30-22(58)10-19(55)11-25(30)79-44)84-52-47(39(70)32(63)16(2)78-52)86-53-48(85-51-43(74)38(69)33(64)26(12-54)80-51)40(71)34(65)27(82-53)13-75-29(61)6-4-17-3-5-20(56)21(57)7-17/h3-11,15-16,26-28,31-35,37-43,47-60,62-66,68-74H,12-14H2,1-2H3/b6-4+/t15-,16-,26-,27+,28-,31-,32-,33+,34+,35-,37-,38-,39-,40+,41+,42-,43+,47+,48+,49+,50-,51-,52-,53-/m0/s1 > FHVDXUPJFGRQLV-KQJQYHKBSA-N > C53H64O33 > 1229.062 > 1228.332984521 > 32 > 150 > 117.63483026285019 > 0 > 19 > 0 > 0 > [(2R,3S,4R,5R,6S)-6-{[(2S,3R,4S,5R,6S)-2-{[2-(4-{[(2R,3R,4R,5S)-3,4-dihydroxy-5-{[(2S,3S,4S,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy}oxan-2-yl]oxy}-3,5-dihydroxyphenyl)-5,7-dihydroxy-4-oxo-4H-chromen-3-yl]oxy}-4,5-dihydroxy-6-methyloxan-3-yl]oxy}-3,4-dihydroxy-5-{[(2S,3R,4S,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl]methyl (2E)-3-(3,4-dihydroxyphenyl)prop-2-enoate > 0.81 > -2.878060697999998 > -2.24 > 1 > 9 > -1 > 7.919857381562626 > 6.373841626941355 > -3.947771703789912 > 529.2700000000002 > 275.12029999999993 > 17 > 0 > 7.01e+00 g/l > [(2R,3S,4R,5R,6S)-6-{[(2S,3R,4S,5R,6S)-2-{[2-(4-{[(2R,3R,4R,5S)-3,4-dihydroxy-5-{[(2S,3S,4S,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy}oxan-2-yl]oxy}-3,5-dihydroxyphenyl)-5,7-dihydroxy-4-oxochromen-3-yl]oxy}-4,5-dihydroxy-6-methyloxan-3-yl]oxy}-3,4-dihydroxy-5-{[(2S,3R,4S,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl]methyl (2E)-3-(3,4-dihydroxyphenyl)prop-2-enoate > 0 > NP0053998 > Montbretin A $$$$