Mrv1652306202121443D 87 91 0 0 0 0 999 V2000 -0.1601 -1.6341 4.1042 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5823 -0.3495 3.9005 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5876 -0.0262 4.5162 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0348 0.3913 2.9426 O 0 0 0 0 0 0 0 0 0 0 0 0 0.5863 1.6546 2.5941 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.0482 2.7400 3.4796 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.5555 2.9134 3.1907 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.3259 3.7603 4.2625 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.7969 5.1874 4.4654 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2692 3.0423 5.6347 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8095 3.8550 3.8794 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6847 4.1816 4.6813 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.2181 3.5947 2.4809 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3305 3.3625 1.5057 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8187 3.3031 1.6843 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.3147 4.7162 1.3121 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1548 2.1576 0.7816 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.4600 2.2300 -0.7507 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.7913 1.7518 -0.9843 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.5219 1.4081 -1.6588 C 0 0 2 0 0 0 0 0 0 0 0 0 0.1085 0.1887 -0.9669 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.9279 -0.8812 -0.5657 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8644 0.7009 0.2511 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0192 0.0345 0.4102 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2586 -0.9408 -0.6895 C 0 0 2 0 0 0 0 0 0 0 0 0 1.2917 -0.4452 -1.7914 C 0 0 1 0 0 0 0 0 0 0 0 0 0.9809 -1.5500 -2.8526 C 0 0 2 0 0 0 0 0 0 0 0 0 2.2842 -2.0959 -3.4688 C 0 0 2 0 0 0 0 0 0 0 0 0 2.0189 -3.3368 -4.1075 O 0 0 0 0 0 0 0 0 0 0 0 0 1.8845 -3.3251 -5.5339 C 0 0 1 0 0 0 0 0 0 0 0 0 3.2751 -3.2139 -6.1808 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3212 -4.7159 -5.8831 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9559 -2.1948 -6.0455 C 0 0 1 0 0 0 0 0 0 0 0 0 0.5094 -2.4746 -7.3828 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.2672 -1.9516 -5.1392 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.2595 -1.2814 -5.9501 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0265 -1.0308 -3.9467 C 0 0 1 0 0 0 0 0 0 0 0 0 0.3740 1.9066 1.0682 C 0 0 2 0 0 0 0 0 0 0 0 0 1.2747 3.0917 0.6298 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1878 -2.1981 3.1683 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1727 -1.4241 4.4575 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3562 -2.2359 4.8575 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6625 1.6159 2.8082 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4876 3.6857 3.3657 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0927 2.4359 4.5214 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9886 1.9042 3.3000 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2779 5.6606 5.3308 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7187 5.2015 4.6499 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0142 5.8400 3.6176 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2594 3.0399 6.0559 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6109 2.0041 5.5532 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9141 3.5321 6.3743 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2828 3.6490 2.2816 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7322 3.2590 0.5017 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0779 5.4872 1.4744 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0408 4.8012 0.2576 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4486 5.0256 1.8994 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6788 1.2559 1.1283 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4446 3.2654 -1.1016 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0108 1.9264 -1.9161 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2793 2.0733 -2.0073 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0619 1.1047 -2.5601 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6396 -0.5371 0.1861 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4459 -1.7700 -0.1422 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5205 -1.2079 -1.4247 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7455 0.2119 1.1929 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0410 -1.9602 -0.3549 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2991 -0.8831 -1.0240 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8079 0.3696 -2.3254 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4787 -2.3906 -2.3560 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0099 -2.3351 -2.6881 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7616 -1.3656 -4.1305 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7437 -2.2483 -5.9641 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9513 -3.9798 -5.7837 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2239 -3.3258 -7.2690 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9609 -5.5064 -5.4719 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2424 -4.8746 -6.9633 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3320 -4.8655 -5.4374 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5158 -1.2544 -6.1217 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3109 -1.9451 -7.4784 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7159 -2.8950 -4.8120 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0905 -1.2884 -5.4411 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9418 -0.7977 -3.4944 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3995 -0.0709 -4.3300 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2212 3.9442 1.3061 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0304 3.4534 -0.3732 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3346 2.8076 0.6166 H 0 0 0 0 0 0 0 0 0 0 0 0 5 4 1 0 0 0 0 8 7 1 0 0 0 0 15 16 1 6 0 0 0 15 14 1 0 0 0 0 8 9 1 1 0 0 0 15 7 1 0 0 0 0 38 39 1 6 0 0 0 17 18 1 0 0 0 0 26 69 1 6 0 0 0 38 23 1 0 0 0 0 8 10 1 0 0 0 0 20 18 1 0 0 0 0 7 46 1 6 0 0 0 20 21 1 0 0 0 0 17 58 1 1 0 0 0 18 19 1 0 0 0 0 21 23 1 0 0 0 0 21 22 1 1 0 0 0 13 11 1 0 0 0 0 4 2 1 0 0 0 0 13 14 2 0 0 0 0 2 1 1 0 0 0 0 11 8 1 0 0 0 0 2 3 2 0 0 0 0 15 17 1 0 0 0 0 27 28 1 0 0 0 0 7 6 1 0 0 0 0 28 29 1 0 0 0 0 23 24 2 0 0 0 0 27 37 1 0 0 0 0 24 25 1 0 0 0 0 29 30 1 0 0 0 0 25 26 1 0 0 0 0 37 35 1 0 0 0 0 26 21 1 0 0 0 0 30 33 1 0 0 0 0 35 33 1 0 0 0 0 6 5 1 0 0 0 0 30 31 1 6 0 0 0 26 27 1 0 0 0 0 30 32 1 0 0 0 0 5 38 1 0 0 0 0 35 36 1 0 0 0 0 11 12 2 0 0 0 0 33 34 1 0 0 0 0 17 38 1 0 0 0 0 27 70 1 1 0 0 0 13 53 1 0 0 0 0 14 54 1 0 0 0 0 6 44 1 0 0 0 0 6 45 1 0 0 0 0 5 43 1 6 0 0 0 18 59 1 6 0 0 0 20 61 1 0 0 0 0 20 62 1 0 0 0 0 24 66 1 0 0 0 0 25 67 1 0 0 0 0 25 68 1 0 0 0 0 16 55 1 0 0 0 0 16 56 1 0 0 0 0 16 57 1 0 0 0 0 9 47 1 0 0 0 0 9 48 1 0 0 0 0 9 49 1 0 0 0 0 39 85 1 0 0 0 0 39 86 1 0 0 0 0 39 87 1 0 0 0 0 10 50 1 0 0 0 0 10 51 1 0 0 0 0 10 52 1 0 0 0 0 19 60 1 0 0 0 0 22 63 1 0 0 0 0 22 64 1 0 0 0 0 22 65 1 0 0 0 0 1 40 1 0 0 0 0 1 41 1 0 0 0 0 1 42 1 0 0 0 0 28 71 1 0 0 0 0 28 72 1 0 0 0 0 37 83 1 0 0 0 0 37 84 1 0 0 0 0 35 81 1 1 0 0 0 33 79 1 6 0 0 0 31 73 1 0 0 0 0 31 74 1 0 0 0 0 31 75 1 0 0 0 0 32 76 1 0 0 0 0 32 77 1 0 0 0 0 32 78 1 0 0 0 0 36 82 1 0 0 0 0 34 80 1 0 0 0 0 M END > NP0036604 > NP-MRD > [H]O[C@]1([H])C([H])([H])[C@@]2(C(=C([H])C([H])([H])[C@@]2([H])[C@]2([H])C([H])([H])OC(C([H])([H])[H])(C([H])([H])[H])[C@@]([H])(O[H])[C@]([H])(O[H])C2([H])[H])[C@]2(C([H])([H])[H])[C@]([H])(OC(=O)C([H])([H])[H])C([H])([H])[C@@]3([H])C(C(=O)C([H])=C([H])[C@]3(C([H])([H])[H])[C@@]12[H])(C([H])([H])[H])C([H])([H])[H])C([H])([H])[H] > InChI=1S/C32H48O7/c1-17(33)39-25-14-23-28(2,3)24(36)11-12-30(23,6)26-21(35)15-31(7)19(9-10-22(31)32(25,26)8)18-13-20(34)27(37)29(4,5)38-16-18/h10-12,18-21,23,25-27,34-35,37H,9,13-16H2,1-8H3/t18-,19-,20+,21+,23-,25+,26+,27-,30-,31-,32+/m0/s1 > ODLHWFCGPYVKIR-FCFPWMKSSA-N > C32H48O7 > 544.729 > 544.340003886 > 6 > 87 > 61.48395049086191 > 1 > 3 > 0 > 0 > (1R,2S,7R,9R,10R,14S,15S,17R)-14-[(3R,5R,6S)-5,6-dihydroxy-7,7-dimethyloxepan-3-yl]-17-hydroxy-2,6,6,10,15-pentamethyl-5-oxotetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadeca-3,11-dien-9-yl acetate > 3.74 > 2.800867355333333 > -4.81 > 0 > 5 > 0 > 14.623469170679446 > 13.039258942245127 > -2.8591929678299506 > 113.29000000000002 > 149.3925 > 3 > 0 > 8.51e-03 g/l > (1R,2S,7R,9R,10R,14S,15S,17R)-14-[(3R,5R,6S)-5,6-dihydroxy-7,7-dimethyloxepan-3-yl]-17-hydroxy-2,6,6,10,15-pentamethyl-5-oxotetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadeca-3,11-dien-9-yl acetate > 0 > NP0036604 > toonaciliatavarin C $$$$