Mrv1652304292203172D 103111 0 0 1 0 999 V2000 8.7657 -3.1090 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 8.5108 -2.3244 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 7.7038 -2.1529 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 7.1518 -2.7660 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 7.4067 -3.5506 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.2137 -3.7221 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 8.4686 -4.5067 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.2756 -4.6782 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.8276 -4.0652 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.5727 -3.2805 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.6346 -4.2367 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.1866 -3.6236 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.9936 -3.7951 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.5456 -3.1820 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.3526 -3.3535 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.6075 -4.1382 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.0555 -4.7513 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.2485 -4.5797 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.4145 -4.3097 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.3448 -2.5944 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.7928 -3.2075 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 4.9858 -3.0360 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 4.7308 -2.2514 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.2829 -1.6383 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 5.0279 -0.8537 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 5.5800 -0.2406 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 6.3869 -0.4121 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 6.6419 -1.1967 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 6.0899 -1.8098 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.4489 -1.3682 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0009 -0.7551 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.9390 0.2010 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.3250 0.5441 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.2210 -0.6821 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.4338 -3.6491 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 4.6887 -4.4337 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.4957 -4.6052 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 6.0477 -3.9921 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 6.8547 -4.1637 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.1096 -4.9483 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5576 -5.5614 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.9166 -5.1198 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1715 -5.9044 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9785 -6.0760 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.5305 -5.4629 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.3375 -5.6344 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.5924 -6.4190 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.0404 -7.0321 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.2334 -6.8606 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.3994 -6.5905 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 11.6543 -7.3752 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 12.4613 -7.5467 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 12.7163 -8.3313 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 12.1642 -8.9444 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 11.3572 -8.7729 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 11.1023 -7.9883 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 10.2953 -7.8167 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.8052 -9.3860 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 12.4192 -9.7290 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 13.5232 -8.5028 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.8895 -5.0213 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 11.6965 -5.1928 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7506 -5.3899 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1986 -6.0029 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.4535 -6.7876 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2605 -6.9591 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.9015 -7.4007 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6268 -3.4776 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.0747 -4.0907 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 2.4073 -4.5756 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 2.6622 -5.3602 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 3.4872 -5.3602 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 3.7422 -4.5756 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.9722 -6.0276 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6366 -6.7813 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.1773 -6.0276 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.6227 -4.3206 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0096 -4.8727 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1811 -5.6796 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.2250 -4.6177 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3881 -5.1698 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1727 -4.9148 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3443 -4.1079 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7312 -3.5558 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0534 -3.8108 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5227 -3.4776 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7777 -2.6929 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.2256 -2.0798 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4186 -2.2514 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.4806 -1.2952 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9285 -0.6821 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1835 0.1025 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6314 0.7156 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8864 1.5002 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6933 1.6717 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2454 1.0586 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9904 0.2740 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9483 2.4564 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.3343 2.1133 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.5274 1.9418 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.9587 -1.3682 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.0628 -1.7113 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.5194 -2.7734 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 1 6 1 0 0 0 0 6 7 1 1 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 9 11 1 0 0 0 0 11 12 2 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 14 15 1 0 0 0 0 15 16 2 0 0 0 0 16 17 1 0 0 0 0 17 18 2 0 0 0 0 13 18 1 0 0 0 0 16 19 1 0 0 0 0 4 20 1 1 0 0 0 21 20 1 1 0 0 0 21 22 1 0 0 0 0 22 23 1 6 0 0 0 24 23 1 1 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 28 29 1 0 0 0 0 24 29 1 0 0 0 0 28 30 1 1 0 0 0 30 31 1 0 0 0 0 27 32 1 6 0 0 0 26 33 1 1 0 0 0 25 34 1 6 0 0 0 22 35 1 0 0 0 0 35 36 1 0 0 0 0 36 37 1 0 0 0 0 37 38 1 0 0 0 0 21 38 1 0 0 0 0 38 39 1 6 0 0 0 39 40 1 0 0 0 0 40 41 2 0 0 0 0 40 42 1 0 0 0 0 42 43 2 0 0 0 0 43 44 1 0 0 0 0 44 45 2 0 0 0 0 45 46 1 0 0 0 0 46 47 2 0 0 0 0 47 48 1 0 0 0 0 48 49 2 0 0 0 0 44 49 1 0 0 0 0 47 50 1 0 0 0 0 51 50 1 6 0 0 0 51 52 1 0 0 0 0 52 53 1 0 0 0 0 53 54 1 0 0 0 0 54 55 1 0 0 0 0 55 56 1 0 0 0 0 51 56 1 0 0 0 0 56 57 1 1 0 0 0 55 58 1 1 0 0 0 54 59 1 6 0 0 0 53 60 1 1 0 0 0 46 61 1 0 0 0 0 61 62 1 0 0 0 0 37 63 1 1 0 0 0 63 64 1 0 0 0 0 64 65 1 0 0 0 0 65 66 2 0 0 0 0 65 67 1 0 0 0 0 35 68 1 6 0 0 0 69 68 1 6 0 0 0 69 70 1 0 0 0 0 70 71 1 0 0 0 0 71 72 1 0 0 0 0 72 73 1 0 0 0 0 69 73 1 0 0 0 0 72 74 1 6 0 0 0 74 75 1 0 0 0 0 71 76 1 1 0 0 0 70 77 1 6 0 0 0 77 78 1 0 0 0 0 78 79 2 0 0 0 0 78 80 1 0 0 0 0 80 81 2 0 0 0 0 81 82 1 0 0 0 0 82 83 2 0 0 0 0 83 84 1 0 0 0 0 84 85 2 0 0 0 0 80 85 1 0 0 0 0 69 86 1 1 0 0 0 86 87 1 0 0 0 0 87 88 1 0 0 0 0 88 89 2 0 0 0 0 88 90 1 0 0 0 0 90 91 2 0 0 0 0 91 92 1 0 0 0 0 92 93 2 0 0 0 0 93 94 1 0 0 0 0 94 95 2 0 0 0 0 95 96 1 0 0 0 0 96 97 2 0 0 0 0 92 97 1 0 0 0 0 95 98 1 0 0 0 0 94 99 1 0 0 0 0 99100 1 0 0 0 0 3101 1 6 0 0 0 2102 1 1 0 0 0 1103 1 6 0 0 0 M END > NP0080231 > NP-MRD > COC1=C(O)C=CC(\C=C\C(=O)OC[C@@]2(O[C@H]3O[C@H](COC(C)=O)[C@@H](OC(=O)\C=C\C4=CC(OC)=C(O[C@@H]5O[C@@H](C)[C@H](O)[C@@H](O)[C@H]5O)C=C4)[C@H](O[C@@H]4O[C@H](COC(=O)\C=C\C5=CC=C(O)C=C5)[C@@H](O)[C@H](O)[C@H]4O)[C@H]3O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)O[C@H](CO)[C@@H](O)[C@@H]2OC(=O)C2=CC=CC=C2)=C1 > InChI=1S/C68H80O35/c1-31-49(77)53(81)56(84)64(93-31)94-39-20-13-35(25-41(39)89-4)16-23-48(76)98-59-45(29-90-32(2)71)97-67(103-68(30-92-47(75)22-15-34-12-19-38(73)40(24-34)88-3)62(52(80)43(27-70)102-68)101-63(87)36-8-6-5-7-9-36)61(100-65-57(85)54(82)50(78)42(26-69)95-65)60(59)99-66-58(86)55(83)51(79)44(96-66)28-91-46(74)21-14-33-10-17-37(72)18-11-33/h5-25,31,42-45,49-62,64-67,69-70,72-73,77-86H,26-30H2,1-4H3/b21-14+,22-15+,23-16+/t31-,42+,43+,44+,45+,49-,50+,51+,52+,53+,54-,55-,56+,57+,58+,59+,60-,61+,62-,64-,65-,66-,67+,68-/m0/s1 > QTQTWOLEYZGYSQ-QLSGOHFRSA-N > C68H80O35 > 1457.353 > 1456.448014276 > 30 > 183 > 141.98051915851357 > 0 > 14 > 0 > 0 > (2S,3S,4R,5R)-2-{[(2R,3R,4S,5R,6R)-6-[(acetyloxy)methyl]-5-{[(2E)-3-(3-methoxy-4-{[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy}phenyl)prop-2-enoyl]oxy}-3-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-4-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-({[(2E)-3-(4-hydroxyphenyl)prop-2-enoyl]oxy}methyl)oxan-2-yl]oxy}oxan-2-yl]oxy}-4-hydroxy-2-({[(2E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyl]oxy}methyl)-5-(hydroxymethyl)oxolan-3-yl benzoate > 1.84 > 1.5203945349999999 > -3.60 > 1 > 9 > 0 > 9.989184064778524 > 9.270392167722031 > -3.678622843819152 > 516.2500000000001 > 340.7471 > 32 > 0 > 3.70e-01 g/l > (2S,3S,4R,5R)-2-{[(2R,3R,4S,5R,6R)-6-[(acetyloxy)methyl]-5-{[(2E)-3-(3-methoxy-4-{[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy}phenyl)prop-2-enoyl]oxy}-3-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-4-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-({[(2E)-3-(4-hydroxyphenyl)prop-2-enoyl]oxy}methyl)oxan-2-yl]oxy}oxan-2-yl]oxy}-4-hydroxy-2-({[(2E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyl]oxy}methyl)-5-(hydroxymethyl)oxolan-3-yl benzoate > 0 > NP0080231 > (-)-Dalmaisiose K $$$$