Mrv1652307042107533D 120124 0 0 0 0 999 V2000 10.5772 -0.0587 0.1808 C 0 0 0 0 0 0 0 0 0 0 0 0 10.2198 1.3599 -0.0903 C 0 0 1 0 0 0 0 0 0 0 0 0 10.9669 1.7718 -1.3661 C 0 0 0 0 0 0 0 0 0 0 0 0 8.7482 1.5961 -0.3770 C 0 0 1 0 0 0 0 0 0 0 0 0 8.2935 0.8283 -1.5767 C 0 0 2 0 0 0 0 0 0 0 0 0 6.8798 0.2888 -1.4720 C 0 0 2 0 0 0 0 0 0 0 0 0 6.0388 1.3349 -0.7351 C 0 0 1 0 0 0 0 0 0 0 0 0 6.5506 2.5670 -1.2979 O 0 0 0 0 0 0 0 0 0 0 0 0 4.6188 1.3449 -1.0831 C 0 0 2 0 0 0 0 0 0 0 0 0 3.8472 0.2594 -0.6348 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5101 0.1342 -0.9473 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9830 1.0154 -1.6543 O 0 0 0 0 0 0 0 0 0 0 0 0 1.6604 -0.9881 -0.4950 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3981 -1.0294 -0.8717 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5796 -2.0400 -0.5321 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.7714 -1.3355 0.1029 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.4750 -1.1046 1.5474 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8257 -0.1688 2.0849 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.0550 -2.1372 2.2700 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.8425 -2.9610 1.4302 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.9937 -2.1704 0.1489 C 0 0 1 0 0 0 0 0 0 0 0 0 -4.1308 -1.3283 0.3014 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.4808 -0.3670 -0.6035 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8064 -0.1734 -1.6347 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.6792 0.5130 -0.4336 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.4159 0.3612 0.6252 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.6047 1.1267 0.9564 C 0 0 1 0 0 0 0 0 0 0 0 0 -7.7134 2.5001 0.4847 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.8639 3.0926 0.2881 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.9032 4.5193 -0.2044 C 0 0 2 0 0 0 0 0 0 0 0 0 -9.5615 5.2788 0.7378 O 0 0 0 0 0 0 0 0 0 0 0 0 -10.1493 2.4206 0.5478 C 0 0 1 0 0 0 0 0 0 0 0 0 -9.9712 1.2541 1.5147 C 0 0 2 0 0 0 0 0 0 0 0 0 -8.8670 0.3506 1.0022 C 0 0 2 0 0 0 0 0 0 0 0 0 -8.6708 -0.8557 1.9009 C 0 0 1 0 0 0 0 0 0 0 0 0 -8.2992 -0.4646 3.3100 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.9153 -1.7169 1.9386 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0219 1.4588 -1.4916 C 0 0 1 0 0 0 0 0 0 0 0 0 -5.0783 2.4554 -1.7273 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.2351 -3.0879 -0.9945 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.9851 -3.7517 -1.5041 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.0324 -2.6445 -1.8810 C 0 0 2 0 0 0 0 0 0 0 0 0 0.1113 -3.1976 -2.6398 C 0 0 1 0 0 0 0 0 0 0 0 0 0.8686 -4.2907 -1.9595 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4621 -3.7525 -3.9545 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1821 -2.0504 0.3597 C 0 0 1 0 0 0 0 0 0 0 0 0 2.6180 -1.4013 1.5473 O 0 0 0 0 0 0 0 0 0 0 0 0 6.4541 1.3541 0.6744 C 0 0 1 0 0 0 0 0 0 0 0 0 5.9208 0.2819 1.5475 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5195 -0.7743 1.0476 O 0 0 0 0 0 0 0 0 0 0 0 0 5.8551 0.4154 2.9314 O 0 0 0 0 0 0 0 0 0 0 0 0 6.8051 0.9257 3.8535 C 0 0 2 0 0 0 0 0 0 0 0 0 7.8246 1.7998 3.2738 C 0 0 0 0 0 0 0 0 0 0 0 0 8.4291 2.7081 4.2507 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0787 2.7038 5.4556 O 0 0 0 0 0 0 0 0 0 0 0 0 9.4031 3.5999 3.8844 O 0 0 0 0 0 0 0 0 0 0 0 0 8.3125 1.9421 2.0609 C 0 0 0 0 0 0 0 0 0 0 0 0 7.9653 1.2207 0.8204 C 0 0 2 0 0 0 0 0 0 0 0 0 10.4939 -0.7196 -0.7061 H 0 0 0 0 0 0 0 0 0 0 0 0 11.6867 -0.0590 0.4081 H 0 0 0 0 0 0 0 0 0 0 0 0 10.1217 -0.5016 1.0802 H 0 0 0 0 0 0 0 0 0 0 0 0 10.5391 2.0153 0.7188 H 0 0 0 0 0 0 0 0 0 0 0 0 12.0527 1.6879 -1.2100 H 0 0 0 0 0 0 0 0 0 0 0 0 10.6826 1.1291 -2.2243 H 0 0 0 0 0 0 0 0 0 0 0 0 10.6518 2.8103 -1.6663 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6820 2.7164 -0.5083 H 0 0 0 0 0 0 0 0 0 0 0 0 8.9566 -0.0065 -1.8168 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3198 1.5117 -2.4701 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8365 -0.6960 -1.0146 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4546 0.2210 -2.4929 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1661 2.6196 -2.2214 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5461 1.4574 -2.2082 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0687 2.2632 -0.7154 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0367 -0.1957 -1.5254 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3275 -2.8792 0.0789 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8590 -0.3501 -0.3642 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8483 -3.1474 1.8612 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3777 -3.9515 1.2659 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0704 -0.4428 1.3201 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.4346 1.3219 2.1212 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.7647 3.0978 0.2915 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.4490 4.5140 -1.1864 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.8701 4.8369 -0.3945 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.3603 5.7345 0.3258 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.9216 3.0997 0.9631 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.5503 2.0427 -0.4233 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.9605 0.7307 1.5416 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.7816 1.6900 2.4948 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.2334 0.0330 -0.0083 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.8325 -1.4513 1.4868 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.9406 0.3259 3.7240 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.4814 -1.3635 3.9707 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.2181 -0.2517 3.4139 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.5696 -1.3693 2.7615 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.6252 -2.7522 2.1729 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.4469 -1.5885 0.9918 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8852 0.8184 -2.4652 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.0671 1.7467 -1.6069 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5597 3.2169 -2.1146 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9882 -3.8384 -0.6857 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6901 -2.5326 -1.8517 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2186 -4.3247 -2.4241 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5317 -4.4346 -0.7873 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5445 -1.8306 -2.4307 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8435 -2.4266 -2.9729 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9457 -4.0102 -1.8546 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4818 -4.4140 -0.9331 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8104 -5.2535 -2.5322 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3459 -3.1432 -4.2192 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8027 -4.7929 -3.8126 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2783 -3.6646 -4.7693 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4243 -2.7402 0.6706 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1118 -2.5211 -0.0276 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8071 -2.1464 2.1804 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1680 2.3642 1.0960 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3284 0.0449 4.2896 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3163 1.4370 4.7116 H 0 0 0 0 0 0 0 0 0 0 0 0 9.2265 4.5566 3.6159 H 0 0 0 0 0 0 0 0 0 0 0 0 9.0712 2.6895 1.9573 H 0 0 0 0 0 0 0 0 0 0 0 0 8.1984 0.1328 1.0403 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 2 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 6 0 0 0 7 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 2 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 2 0 0 0 0 17 19 1 0 0 0 0 19 20 1 0 0 0 0 20 21 1 0 0 0 0 21 22 1 1 0 0 0 22 23 1 0 0 0 0 23 24 2 0 0 0 0 23 25 1 0 0 0 0 25 26 2 0 0 0 0 26 27 1 0 0 0 0 27 28 1 0 0 0 0 28 29 2 0 0 0 0 29 30 1 0 0 0 0 30 31 1 0 0 0 0 29 32 1 0 0 0 0 32 33 1 0 0 0 0 33 34 1 0 0 0 0 34 35 1 0 0 0 0 35 36 1 0 0 0 0 35 37 1 0 0 0 0 25 38 1 0 0 0 0 38 39 1 0 0 0 0 21 40 1 0 0 0 0 40 41 1 0 0 0 0 41 42 1 0 0 0 0 42 43 1 0 0 0 0 43 44 1 0 0 0 0 43 45 1 0 0 0 0 13 46 1 0 0 0 0 46 47 1 0 0 0 0 7 48 1 0 0 0 0 48 49 1 0 0 0 0 49 50 2 0 0 0 0 49 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 55 2 0 0 0 0 54 56 1 0 0 0 0 53 57 2 0 0 0 0 57 58 1 0 0 0 0 58 4 1 0 0 0 0 42 15 1 0 0 0 0 58 48 1 0 0 0 0 21 16 1 0 0 0 0 34 27 1 0 0 0 0 1 59 1 0 0 0 0 1 60 1 0 0 0 0 1 61 1 0 0 0 0 2 62 1 1 0 0 0 3 63 1 0 0 0 0 3 64 1 0 0 0 0 3 65 1 0 0 0 0 4 66 1 6 0 0 0 5 67 1 0 0 0 0 5 68 1 0 0 0 0 6 69 1 0 0 0 0 6 70 1 0 0 0 0 8 71 1 0 0 0 0 9 72 1 0 0 0 0 9 73 1 0 0 0 0 14 74 1 0 0 0 0 15 75 1 1 0 0 0 16 76 1 6 0 0 0 20 77 1 0 0 0 0 20 78 1 0 0 0 0 26 79 1 0 0 0 0 27 80 1 1 0 0 0 28 81 1 0 0 0 0 30 82 1 0 0 0 0 30 83 1 0 0 0 0 31 84 1 0 0 0 0 32 85 1 0 0 0 0 32 86 1 0 0 0 0 33 87 1 0 0 0 0 33 88 1 0 0 0 0 34 89 1 6 0 0 0 35 90 1 6 0 0 0 36 91 1 0 0 0 0 36 92 1 0 0 0 0 36 93 1 0 0 0 0 37 94 1 0 0 0 0 37 95 1 0 0 0 0 37 96 1 0 0 0 0 38 97 1 0 0 0 0 38 98 1 0 0 0 0 39 99 1 0 0 0 0 40100 1 0 0 0 0 40101 1 0 0 0 0 41102 1 0 0 0 0 41103 1 0 0 0 0 42104 1 6 0 0 0 43105 1 6 0 0 0 44106 1 0 0 0 0 44107 1 0 0 0 0 44108 1 0 0 0 0 45109 1 0 0 0 0 45110 1 0 0 0 0 45111 1 0 0 0 0 46112 1 0 0 0 0 46113 1 0 0 0 0 47114 1 0 0 0 0 48115 1 1 0 0 0 52116 1 0 0 0 0 52117 1 0 0 0 0 56118 1 0 0 0 0 57119 1 0 0 0 0 58120 1 1 0 0 0 M END > NP0020726 > NP-MRD > [H]OC(=O)C1=C([H])[C@@]2([H])[C@]([H])(C(=O)OC1([H])[H])[C@](O[H])(C([H])([H])OC(=O)C(=C(/[H])[C@@]1([H])[C@]3([H])C(=O)OC([H])([H])[C@]3(OC(=O)C(=C(/[H])[C@@]3([H])C([H])=C(C([H])([H])O[H])C([H])([H])C([H])([H])[C@]3([H])C([H])(C([H])([H])[H])C([H])([H])[H])\C([H])([H])O[H])C([H])([H])C([H])([H])[C@]1([H])C([H])(C([H])([H])[H])C([H])([H])[H])\C([H])([H])O[H])C([H])([H])C([H])([H])[C@]2([H])C([H])(C([H])([H])[H])C([H])([H])[H] > InChI=1S/C44H62O14/c1-23(2)31-8-7-26(17-45)13-27(31)14-28(18-46)40(51)58-44-12-10-33(25(5)6)35(37(44)42(53)57-22-44)15-29(19-47)39(50)56-21-43(54)11-9-32(24(3)4)34-16-30(38(48)49)20-55-41(52)36(34)43/h13-16,23-25,27,31-37,45-47,54H,7-12,17-22H2,1-6H3,(H,48,49)/b28-14+,29-15+/t27-,31-,32-,33-,34-,35-,36-,37-,43-,44-/m1/s1 > KFHAQDUENWYFDP-PSZBQQQZSA-N > C44H62O14 > 814.966 > 814.413956676 > 10 > 120 > 87.38697377018113 > 0 > 5 > 0 > 0 > (5aS,6R,9S,9aS)-9-({[(2E)-3-[(3aS,4S,5R,7aS)-7a-{[(2E)-2-(hydroxymethyl)-3-[(1R,6R)-3-(hydroxymethyl)-6-(propan-2-yl)cyclohex-2-en-1-yl]prop-2-enoyl]oxy}-3-oxo-5-(propan-2-yl)-octahydro-2-benzofuran-4-yl]-2-(hydroxymethyl)prop-2-enoyl]oxy}methyl)-9-hydroxy-1-oxo-6-(propan-2-yl)-1,3,5a,6,7,8,9,9a-octahydro-2-benzoxepine-4-carboxylic acid > 2.96 > 4.140028913666667 > -5.18 > 1 > 5 > -1 > 13.453041482052914 > 4.136948969284972 > -1.9698262192845952 > 223.41999999999996 > 212.9150000000001 > 16 > 0 > 5.40e-03 g/l > (5aS,6R,9S,9aS)-9-({[(2E)-3-[(3aS,4S,5R,7aS)-7a-{[(2E)-2-(hydroxymethyl)-3-[(1R,6R)-3-(hydroxymethyl)-6-isopropylcyclohex-2-en-1-yl]prop-2-enoyl]oxy}-5-isopropyl-3-oxo-hexahydro-2-benzofuran-4-yl]-2-(hydroxymethyl)prop-2-enoyl]oxy}methyl)-9-hydroxy-6-isopropyl-1-oxo-3,5a,6,7,8,9a-hexahydro-2-benzoxepine-4-carboxylic acid > 0 > NP0020726 > Trivirensol F $$$$