Mrv1652304292202212D 86 93 0 0 1 0 999 V2000 5.2520 -0.3020 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8395 0.4125 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 5.2520 1.1270 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 6.0770 1.1270 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4895 0.4125 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 6.0770 -0.3020 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3145 0.4125 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.7270 -0.3020 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 7.3145 -1.0164 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.7270 -1.7309 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 8.5520 -1.7309 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 8.9645 -1.0164 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 8.5520 -0.3020 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 8.9645 0.4125 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.7895 0.4125 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 10.2020 -0.3020 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 11.0270 -0.3020 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 11.4395 0.4125 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 11.0270 1.1270 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 10.2020 1.1270 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 11.4395 1.8414 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.0270 2.5559 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 12.2645 0.4125 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 11.4395 -1.0164 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.7895 -1.0164 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.6319 -1.5014 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.9645 -2.4454 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.7895 -2.4454 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 10.2744 -1.7779 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 11.0590 -2.0329 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 11.0590 -2.8579 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 10.2744 -3.1128 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 10.0195 -3.8974 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 11.7265 -3.3428 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 11.7265 -1.5480 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.4801 -1.8835 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.3145 -2.4454 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4895 -2.4454 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.7270 -3.1599 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.3145 -3.8743 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7766 1.5642 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1058 1.9515 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8395 1.8414 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0145 1.8414 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6020 1.1270 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 4.0145 0.4125 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 3.6020 -0.3020 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7770 -0.3020 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3645 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7770 1.1270 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 2.3645 1.8414 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 1.5395 1.8414 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 1.1270 1.1270 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 1.5395 0.4125 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 1.1270 -0.3020 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3020 -0.3020 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1105 0.4125 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 0.3020 1.1270 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.1105 1.8414 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.9355 1.8414 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3480 1.1270 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.3480 2.5559 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.1730 2.5559 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5855 3.2704 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9355 3.2704 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9355 0.4125 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.3480 -0.3020 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9355 -1.0164 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.1730 -0.3020 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5855 -1.0164 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4105 -1.0164 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8230 -1.7309 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6480 -1.7309 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0605 -2.4454 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6480 -3.1599 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.8855 -2.4454 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1730 -1.7309 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3977 -0.7392 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2732 -1.1265 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 1.8414 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1270 2.5559 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.6257 2.6619 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.7770 2.5559 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.1895 1.8414 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6882 1.9475 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4270 -0.3020 0.0000 C 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 5 7 1 1 0 0 0 8 7 1 1 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 1 0 0 0 0 8 13 1 0 0 0 0 13 14 1 6 0 0 0 15 14 1 6 0 0 0 15 16 1 0 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 15 20 1 0 0 0 0 19 21 1 6 0 0 0 21 22 1 0 0 0 0 18 23 1 1 0 0 0 17 24 1 6 0 0 0 16 25 1 1 0 0 0 12 26 1 1 0 0 0 11 27 1 6 0 0 0 28 27 1 6 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 28 32 1 0 0 0 0 32 33 1 1 0 0 0 31 34 1 6 0 0 0 30 35 1 1 0 0 0 35 36 1 0 0 0 0 10 37 1 1 0 0 0 37 38 2 0 0 0 0 37 39 1 0 0 0 0 39 40 1 0 0 0 0 4 41 1 0 0 0 0 4 42 1 0 0 0 0 3 43 1 1 0 0 0 43 44 1 0 0 0 0 44 45 1 0 0 0 0 45 46 1 0 0 0 0 2 46 1 0 0 0 0 46 47 1 1 0 0 0 47 48 1 0 0 0 0 48 49 2 0 0 0 0 49 50 1 0 0 0 0 45 50 1 0 0 0 0 50 51 1 0 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 49 1 6 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 59 60 1 0 0 0 0 60 61 2 0 0 0 0 60 62 1 0 0 0 0 62 63 1 0 0 0 0 63 64 1 0 0 0 0 62 65 1 1 0 0 0 57 66 1 1 0 0 0 66 67 1 0 0 0 0 67 68 2 0 0 0 0 67 69 1 0 0 0 0 69 70 2 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 73 74 2 0 0 0 0 74 75 1 0 0 0 0 74 76 1 0 0 0 0 70 77 1 0 0 0 0 56 78 1 0 0 0 0 56 79 1 0 0 0 0 53 80 1 1 0 0 0 80 81 1 0 0 0 0 52 82 1 6 0 0 0 51 83 1 6 0 0 0 50 84 1 6 0 0 0 45 85 1 1 0 0 0 2 86 1 1 0 0 0 M END > NP0079324 > NP-MRD > CC[C@@H](C)C(=O)O[C@H]1[C@H](OC(=O)\C=C(/C)CCC=C(C)C)C(C)(C)C[C@H]2C3=CC[C@@H]4[C@@]5(C)CC[C@H](O[C@@H]6O[C@@H]([C@@H](O[C@@H]7O[C@@H](CO)[C@H](O)[C@H]7O)[C@H](O)[C@H]6O[C@@H]6O[C@H](CO)[C@@H](O)[C@H](O)[C@H]6O)C(=O)OC)C(C)(C)[C@@H]5CC[C@@]4(C)[C@]3(C)[C@@H](O)[C@@H](O)[C@@]12CO > InChI=1S/C63H100O23/c1-14-31(5)53(76)86-52-51(82-39(67)24-30(4)17-15-16-29(2)3)58(6,7)25-33-32-18-19-37-60(10)22-21-38(59(8,9)36(60)20-23-61(37,11)62(32,12)49(74)50(75)63(33,52)28-66)81-57-47(84-56-44(72)42(70)40(68)34(26-64)79-56)45(73)46(48(85-57)54(77)78-13)83-55-43(71)41(69)35(27-65)80-55/h16,18,24,31,33-38,40-52,55-57,64-66,68-75H,14-15,17,19-23,25-28H2,1-13H3/b30-24+/t31-,33+,34-,35+,36+,37-,38+,40-,41+,42+,43-,44-,45+,46+,47-,48+,49+,50-,51+,52+,55+,56+,57-,60+,61-,62+,63+/m1/s1 > UIXOAAHDLBYLIC-UINJUZHYSA-N > C63H100O23 > 1225.47 > 1224.66553948 > 20 > 186 > 134.12840340300232 > 0 > 11 > 0 > 0 > methyl (2S,3S,4S,5R,6R)-6-{[(3S,4aR,6aR,6bS,7R,8S,8aR,9R,10R,12aS,14aR,14bR)-10-{[(2E)-3,7-dimethylocta-2,6-dienoyl]oxy}-7,8-dihydroxy-8a-(hydroxymethyl)-4,4,6a,6b,11,11,14b-heptamethyl-9-{[(2R)-2-methylbutanoyl]oxy}-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,14,14a,14b-icosahydropicen-3-yl]oxy}-3-{[(2S,3R,4R,5S)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy}-4-hydroxy-5-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxane-2-carboxylate > 3.36 > 3.4564303413333355 > -4.12 > 1 > 8 > 0 > 12.367362684532015 > 11.88465336649543 > -3.383435358095129 > 356.81 > 305.55309999999986 > 21 > 0 > 9.27e-02 g/l > methyl (2S,3S,4S,5R,6R)-6-{[(3S,4aR,6aR,6bS,7R,8S,8aR,9R,10R,12aS,14aR,14bR)-10-{[(2E)-3,7-dimethylocta-2,6-dienoyl]oxy}-7,8-dihydroxy-8a-(hydroxymethyl)-4,4,6a,6b,11,11,14b-heptamethyl-9-{[(2R)-2-methylbutanoyl]oxy}-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl]oxy}-3-{[(2S,3R,4R,5S)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy}-4-hydroxy-5-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxane-2-carboxylate > 0 > NP0079324 > Symplocososide B $$$$