Mrv1652304292203172D 103111 0 0 1 0 999 V2000 -7.9821 -3.8241 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -7.7272 -3.0395 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -6.9202 -2.8679 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -6.3682 -3.4810 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -6.6231 -4.2657 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.4301 -4.4372 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -7.6850 -5.2218 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.4920 -5.3933 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -9.0440 -4.7802 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.7891 -3.9956 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -9.8510 -4.9518 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.4031 -4.3387 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.2100 -4.5102 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.7621 -3.8971 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -12.5690 -4.0686 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -12.8240 -4.8533 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -12.2719 -5.4664 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.4650 -5.2948 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -13.6309 -5.0248 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -13.1211 -3.4555 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -13.9280 -3.6271 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5612 -3.3095 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.0092 -3.9226 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -4.2022 -3.7511 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.9473 -2.9665 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.4993 -2.3534 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -4.2444 -1.5687 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -4.7964 -0.9556 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -5.6034 -1.1272 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -5.8583 -1.9118 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -5.3063 -2.5249 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.6653 -2.0833 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.2173 -1.4702 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.1554 -0.5141 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.5415 -0.1710 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.4374 -1.3972 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.6502 -4.3642 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.9051 -5.1488 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.7121 -5.3203 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -5.2641 -4.7072 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -5.9786 -5.1197 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.9786 -5.9447 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2641 -6.3572 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.6931 -6.3572 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.6931 -7.1822 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.4075 -7.5947 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.4075 -8.4197 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.1220 -8.8322 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.8365 -8.4197 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.8365 -7.5947 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.1220 -7.1822 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.5510 -8.8322 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -10.2654 -8.4197 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -10.2654 -7.5947 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -10.9799 -7.1822 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -11.6944 -7.5947 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -11.6944 -8.4197 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -10.9799 -8.8322 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -10.9799 -9.6572 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -12.4088 -8.8322 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -12.5148 -7.6810 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -11.4648 -6.5148 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.1220 -9.6572 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.4075 -10.0697 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9670 -6.1049 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4150 -6.7180 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.6699 -7.5027 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1179 -8.1158 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.4769 -7.6742 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8432 -4.1926 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.2912 -4.8057 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.6237 -5.2907 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.8787 -6.0753 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.7037 -6.0753 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.9586 -5.2907 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.1886 -6.7427 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8530 -7.4964 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.3938 -6.7427 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8391 -5.0357 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.2260 -5.5878 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3976 -6.3947 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.5586 -5.3328 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7301 -4.5258 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5147 -4.2709 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1278 -4.8229 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9563 -5.6299 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1717 -5.8849 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7391 -4.1926 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9941 -3.4080 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.4421 -2.7949 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6351 -2.9665 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.6970 -2.0103 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1450 -1.3972 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3999 -0.6126 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2069 -0.4411 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4618 0.3436 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9098 0.9567 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1028 0.7851 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8479 0.0005 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1647 1.7413 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.1752 -2.0833 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -8.2792 -2.4264 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -8.7358 -3.4885 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 6 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 15 20 1 0 0 0 0 20 21 1 0 0 0 0 4 22 1 6 0 0 0 23 22 1 6 0 0 0 23 24 1 0 0 0 0 24 25 1 1 0 0 0 26 25 1 6 0 0 0 26 27 1 0 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 26 31 1 0 0 0 0 30 32 1 6 0 0 0 32 33 1 0 0 0 0 29 34 1 1 0 0 0 28 35 1 6 0 0 0 27 36 1 1 0 0 0 24 37 1 0 0 0 0 37 38 1 0 0 0 0 38 39 1 0 0 0 0 39 40 1 0 0 0 0 23 40 1 0 0 0 0 40 41 1 1 0 0 0 41 42 1 0 0 0 0 42 43 2 0 0 0 0 42 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 49 50 1 0 0 0 0 50 51 2 0 0 0 0 46 51 1 0 0 0 0 49 52 1 0 0 0 0 53 52 1 1 0 0 0 53 54 1 0 0 0 0 54 55 1 0 0 0 0 55 56 1 0 0 0 0 56 57 1 0 0 0 0 57 58 1 0 0 0 0 53 58 1 0 0 0 0 58 59 1 6 0 0 0 57 60 1 6 0 0 0 56 61 1 1 0 0 0 55 62 1 6 0 0 0 48 63 1 0 0 0 0 63 64 1 0 0 0 0 39 65 1 6 0 0 0 65 66 1 0 0 0 0 66 67 1 0 0 0 0 67 68 2 0 0 0 0 67 69 1 0 0 0 0 37 70 1 1 0 0 0 71 70 1 1 0 0 0 71 72 1 0 0 0 0 72 73 1 0 0 0 0 73 74 1 0 0 0 0 74 75 1 0 0 0 0 71 75 1 0 0 0 0 74 76 1 1 0 0 0 76 77 1 0 0 0 0 73 78 1 6 0 0 0 72 79 1 1 0 0 0 79 80 1 0 0 0 0 80 81 2 0 0 0 0 80 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 85 86 1 0 0 0 0 86 87 2 0 0 0 0 82 87 1 0 0 0 0 71 88 1 6 0 0 0 88 89 1 0 0 0 0 89 90 1 0 0 0 0 90 91 2 0 0 0 0 90 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 97 98 1 0 0 0 0 98 99 2 0 0 0 0 94 99 1 0 0 0 0 97100 1 0 0 0 0 3101 1 1 0 0 0 2102 1 6 0 0 0 1103 1 1 0 0 0 M END > NP0080234 > NP-MRD > COC1=C(O)C=CC(\C=C\C(=O)OC[C@H]2O[C@@H](O[C@H]3[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](COC(C)=O)O[C@H](O[C@]4(COC(=O)\C=C\C5=CC=C(O)C=C5)O[C@H](CO)[C@@H](O)[C@@H]4OC(=O)C4=CC=CC=C4)[C@@H]3O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)[C@H](O)[C@@H](O)[C@@H]2O)=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)21-14-33-10-17-37(72)18-11-33)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)22-15-34-12-19-38(73)40(24-34)88-3/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 > YUNBNNZSAUTHAW-QLSGOHFRSA-N > C68H80O35 > 1457.353 > 1456.448014276 > 30 > 183 > 142.36713301987925 > 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-hydroxy-3-methoxyphenyl)prop-2-enoyl]oxy}methyl)oxan-2-yl]oxy}oxan-2-yl]oxy}-4-hydroxy-5-(hydroxymethyl)-2-({[(2E)-3-(4-hydroxyphenyl)prop-2-enoyl]oxy}methyl)oxolan-3-yl benzoate > 1.85 > 1.5203945349999999 > -3.60 > 1 > 9 > 0 > 9.989192502553832 > 9.270383243468089 > -3.678622843819152 > 516.2500000000001 > 340.74710000000005 > 32 > 0 > 3.65e-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-hydroxy-3-methoxyphenyl)prop-2-enoyl]oxy}methyl)oxan-2-yl]oxy}oxan-2-yl]oxy}-4-hydroxy-5-(hydroxymethyl)-2-({[(2E)-3-(4-hydroxyphenyl)prop-2-enoyl]oxy}methyl)oxolan-3-yl benzoate > 0 > NP0080234 > (-)-Dalmaisiose N $$$$