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0 0 0 0 0 0 0 0 0 -7.8997 0.4075 0.5524 C 0 0 1 0 0 0 0 0 0 0 0 0 -8.5524 1.4315 1.4021 C 0 0 1 0 0 0 0 0 0 0 0 0 -7.7041 2.4409 1.7672 O 0 0 0 0 0 0 0 0 0 0 0 0 -9.7457 1.9811 0.5823 C 0 0 1 0 0 0 0 0 0 0 0 0 -10.5266 0.8967 0.3240 O 0 0 0 0 0 0 0 0 0 0 0 0 -11.6574 1.0586 -0.4236 C 0 0 2 0 0 0 0 0 0 0 0 0 -12.8168 0.7628 0.3195 O 0 0 0 0 0 0 0 0 0 0 0 0 -13.8992 0.8505 -0.5430 C 0 0 2 0 0 0 0 0 0 0 0 0 -15.1686 1.0953 0.2598 C 0 0 2 0 0 0 0 0 0 0 0 0 -15.0892 2.2772 0.9801 O 0 0 0 0 0 0 0 0 0 0 0 0 -13.9885 -0.4579 -1.2912 C 0 0 1 0 0 0 0 0 0 0 0 0 -14.5603 -0.2270 -2.5327 O 0 0 0 0 0 0 0 0 0 0 0 0 -12.5778 -0.9888 -1.4990 C 0 0 2 0 0 0 0 0 0 0 0 0 -12.2616 -1.6975 -0.3283 O 0 0 0 0 0 0 0 0 0 0 0 0 -11.6645 0.2022 -1.6745 C 0 0 1 0 0 0 0 0 0 0 0 0 -12.1516 0.9554 -2.7491 O 0 0 0 0 0 0 0 0 0 0 0 0 9.1830 -1.0213 2.0921 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9153 -0.4266 3.2171 O 0 0 0 0 0 0 0 0 0 0 0 0 10.1749 -0.3504 1.2886 C 0 0 0 0 0 0 0 0 0 0 0 0 10.6759 -0.7082 0.1219 C 0 0 0 0 0 0 0 0 0 0 0 0 10.3870 -1.8351 -0.6599 O 0 0 0 0 0 0 0 0 0 0 0 0 11.6467 0.2969 -0.2816 C 0 0 0 0 0 0 0 0 0 0 0 0 12.4266 0.2301 -1.5720 C 0 0 1 0 0 0 0 0 0 0 0 0 13.3252 1.4048 -1.5799 C 0 0 0 0 0 0 0 0 0 0 0 0 12.9043 2.5816 -2.1275 C 0 0 0 0 0 0 0 0 0 0 0 0 13.7716 3.6769 -2.1040 C 0 0 0 0 0 0 0 0 0 0 0 0 15.0277 3.5890 -1.5452 C 0 0 0 0 0 0 0 0 0 0 0 0 15.9026 4.6875 -1.5184 O 0 0 0 0 0 0 0 0 0 0 0 0 15.4247 2.3735 -0.9962 C 0 0 0 0 0 0 0 0 0 0 0 0 14.5690 1.2910 -1.0183 C 0 0 0 0 0 0 0 0 0 0 0 0 11.7269 1.2169 0.6023 N 0 0 0 0 0 0 0 0 0 0 0 0 10.8494 0.9309 1.6478 C 0 0 0 0 0 0 0 0 0 0 0 0 10.6487 1.6100 2.7032 O 0 0 0 0 0 0 0 0 0 0 0 0 8.8337 -3.7508 0.3956 H 0 0 0 0 0 0 0 0 0 0 0 0 8.8488 -4.3215 2.0528 H 0 0 0 0 0 0 0 0 0 0 0 0 10.2522 -3.3935 1.5465 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0652 -2.5469 2.9722 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4325 -2.9124 1.3229 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6480 -1.1553 1.7536 H 0 0 0 0 0 0 0 0 0 0 0 0 7.9000 -0.9517 -0.5508 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6539 -2.6879 -0.7395 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1192 -1.6670 -2.1046 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3149 -2.5819 -0.8385 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0993 -0.6471 -1.4584 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4451 0.4687 -1.3379 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2606 0.4482 1.1758 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9589 -0.7403 1.1025 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1166 2.0107 -0.1657 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2054 1.4866 1.2588 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5818 0.6149 -1.6225 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6887 1.7232 -0.5331 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4063 0.0687 1.1801 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2172 -1.2024 0.2488 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1718 -2.6038 0.3496 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8146 -1.3876 1.1359 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1339 -3.0815 -0.0526 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3535 -2.6697 -1.5702 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3062 -0.4961 -1.7153 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5221 -1.7713 -1.5623 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1298 0.2256 -0.3491 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5861 0.2757 0.5334 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7198 -1.9578 0.9292 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1123 -1.7265 1.7713 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8109 0.3541 2.7463 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9993 -0.9713 3.0731 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3486 1.2016 0.8611 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0246 1.2538 2.4824 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.1756 -0.8615 2.1019 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.3790 -1.1196 0.5074 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.5166 0.9115 -0.3984 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.6460 -0.3767 0.2122 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.0180 0.9317 2.2885 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.3390 2.8461 0.9360 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.2229 2.7643 1.2177 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.3533 2.4755 -0.3245 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.7431 2.1277 -0.6991 H 0 0 0 0 0 0 0 0 0 0 0 0 -13.7415 1.7108 -1.2199 H 0 0 0 0 0 0 0 0 0 0 0 0 -15.3186 0.2639 1.0011 H 0 0 0 0 0 0 0 0 0 0 0 0 -16.0475 1.1194 -0.4003 H 0 0 0 0 0 0 0 0 0 0 0 0 -15.7197 2.9680 0.7049 H 0 0 0 0 0 0 0 0 0 0 0 0 -14.5712 -1.2156 -0.7122 H 0 0 0 0 0 0 0 0 0 0 0 0 -15.3746 -0.7516 -2.6605 H 0 0 0 0 0 0 0 0 0 0 0 0 -12.5086 -1.6327 -2.4037 H 0 0 0 0 0 0 0 0 0 0 0 0 -12.6520 -2.6062 -0.3617 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.6503 -0.1713 -1.9352 H 0 0 0 0 0 0 0 0 0 0 0 0 -12.3704 0.3864 -3.5228 H 0 0 0 0 0 0 0 0 0 0 0 0 9.9234 -1.7712 -1.5569 H 0 0 0 0 0 0 0 0 0 0 0 0 12.9530 -0.7292 -1.6437 H 0 0 0 0 0 0 0 0 0 0 0 0 11.7007 0.2636 -2.4236 H 0 0 0 0 0 0 0 0 0 0 0 0 11.9127 2.7150 -2.5876 H 0 0 0 0 0 0 0 0 0 0 0 0 13.4389 4.6246 -2.5417 H 0 0 0 0 0 0 0 0 0 0 0 0 16.5184 4.7735 -2.3241 H 0 0 0 0 0 0 0 0 0 0 0 0 16.4075 2.2657 -0.5456 H 0 0 0 0 0 0 0 0 0 0 0 0 14.9242 0.3487 -0.5722 H 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 6 7 1 0 0 0 0 7 8 1 0 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 2 0 0 0 0 11 13 1 0 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 18 19 1 0 0 0 0 19 20 1 0 0 0 0 20 21 1 0 0 0 0 21 22 1 0 0 0 0 22 23 1 0 0 0 0 22 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 28 29 1 0 0 0 0 29 30 1 0 0 0 0 28 31 1 0 0 0 0 31 32 1 0 0 0 0 31 33 1 0 0 0 0 33 34 1 0 0 0 0 33 35 1 0 0 0 0 35 36 1 0 0 0 0 2 37 1 0 0 0 0 37 38 2 0 0 0 0 37 39 1 0 0 0 0 39 40 2 0 0 0 0 40 41 1 0 0 0 0 40 42 1 0 0 0 0 42 43 1 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 47 49 1 0 0 0 0 49 50 2 0 0 0 0 42 51 2 0 0 0 0 51 52 1 0 0 0 0 52 53 2 0 0 0 0 35 26 1 0 0 0 0 52 39 1 0 0 0 0 50 44 1 0 0 0 0 1 54 1 0 0 0 0 1 55 1 0 0 0 0 1 56 1 0 0 0 0 2 57 1 1 0 0 0 3 58 1 0 0 0 0 3 59 1 0 0 0 0 4 60 1 0 0 0 0 4 61 1 0 0 0 0 5 62 1 0 0 0 0 5 63 1 0 0 0 0 6 64 1 0 0 0 0 6 65 1 0 0 0 0 7 66 1 0 0 0 0 7 67 1 0 0 0 0 8 68 1 0 0 0 0 8 69 1 0 0 0 0 9 70 1 0 0 0 0 9 71 1 0 0 0 0 10 72 1 0 0 0 0 10 73 1 0 0 0 0 13 74 1 0 0 0 0 13 75 1 0 0 0 0 14 76 1 0 0 0 0 14 77 1 0 0 0 0 15 78 1 0 0 0 0 15 79 1 0 0 0 0 16 80 1 0 0 0 0 16 81 1 0 0 0 0 17 82 1 0 0 0 0 17 83 1 0 0 0 0 18 84 1 0 0 0 0 18 85 1 0 0 0 0 19 86 1 0 0 0 0 19 87 1 0 0 0 0 20 88 1 0 0 0 0 20 89 1 0 0 0 0 21 90 1 0 0 0 0 21 91 1 0 0 0 0 22 92 1 1 0 0 0 23 93 1 0 0 0 0 24 94 1 0 0 0 0 24 95 1 0 0 0 0 26 96 1 6 0 0 0 28 97 1 6 0 0 0 29 98 1 0 0 0 0 29 99 1 0 0 0 0 30100 1 0 0 0 0 31101 1 1 0 0 0 32102 1 0 0 0 0 33103 1 6 0 0 0 34104 1 0 0 0 0 35105 1 6 0 0 0 36106 1 0 0 0 0 41107 1 0 0 0 0 43108 1 0 0 0 0 43109 1 0 0 0 0 45110 1 0 0 0 0 46111 1 0 0 0 0 48112 1 0 0 0 0 49113 1 0 0 0 0 50114 1 0 0 0 0 M END > NP0011887 > NP-MRD > [H]OC1=C(C(=O)[C@]([H])(C([H])([H])[H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C(=O)C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])[C@@]([H])(O[H])C([H])([H])O[C@]2([H])O[C@]([H])(C([H])([H])O[H])[C@@]([H])(O[H])[C@]([H])(O[H])[C@@]2([H])O[H])C(=O)N=C1C([H])([H])C1=C([H])C([H])=C(O[H])C([H])=C1[H] > InChI=1S/C40H61NO12/c1-26(34(46)33-35(47)31(41-39(33)51)23-27-19-21-29(44)22-20-27)15-11-7-5-6-9-13-17-28(43)16-12-8-3-2-4-10-14-18-30(45)25-52-40-38(50)37(49)36(48)32(24-42)53-40/h19-22,26,30,32,36-38,40,42,44-45,47-50H,2-18,23-25H2,1H3/t26-,30-,32-,36-,37+,38-,40-/m1/s1 > KOMHLFKWLYKZGV-GVNXYXTPSA-N > C40H61NO12 > 747.923 > 747.419376408 > 13 > 114 > 84.1504274239422 > 0 > 7 > 0 > 0 > (2R,21R)-21-hydroxy-1-{4-hydroxy-5-[(4-hydroxyphenyl)methyl]-2-oxo-2H-pyrrol-3-yl}-2-methyl-22-{[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}docosane-1,11-dione > 4.32 > 5.218899995333331 > -4.90 > 1 > 3 > -1 > 9.499067953282578 > 1.3526339376590757 > -2.543393152292927 > 223.64 > 198.19830000000002 > 27 > 0 > 9.48e-03 g/l > (2R,21R)-21-hydroxy-1-{4-hydroxy-5-[(4-hydroxyphenyl)methyl]-2-oxopyrrol-3-yl}-2-methyl-22-{[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}docosane-1,11-dione > 0 > NP0011887 > 1,2-dehydrovirgineone $$$$