Mrv1652306192123563D 81 85 0 0 0 0 999 V2000 -3.5234 1.6552 2.4558 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1169 0.4505 1.7108 C 0 0 1 0 0 0 0 0 0 0 0 0 -5.6679 0.4395 1.8898 C 0 0 2 0 0 0 0 0 0 0 0 0 -6.0575 -0.1661 3.2456 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.3962 -0.2966 0.7508 C 0 0 2 0 0 0 0 0 0 0 0 0 -5.5519 -1.4307 0.1861 C 0 0 1 0 0 0 0 0 0 0 0 0 -4.2352 -0.9185 -0.4658 C 0 0 2 0 0 0 0 0 0 0 0 0 -4.5120 -0.6622 -1.9688 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1770 -2.0356 -0.3112 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.8036 -1.6374 -0.8461 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.2109 -0.3489 -0.2016 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.8407 -0.7007 1.2692 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2851 0.7598 -0.1534 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9855 2.0442 -0.4400 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6270 2.5834 -0.7724 C 0 0 1 0 0 0 0 0 0 0 0 0 0.5176 1.5821 -0.5199 C 0 0 2 0 0 0 0 0 0 0 0 0 1.9688 2.1306 -0.8961 C 0 0 1 0 0 0 0 0 0 0 0 0 2.0599 2.6570 -2.3491 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2933 3.3357 0.0424 C 0 0 1 0 0 0 0 0 0 0 0 0 3.7552 3.7889 0.0054 C 0 0 1 0 0 0 0 0 0 0 0 0 4.7351 2.6457 0.2691 C 0 0 1 0 0 0 0 0 0 0 0 0 4.5673 2.2713 1.6459 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5199 1.4190 -0.6658 C 0 0 2 0 0 0 0 0 0 0 0 0 5.4334 0.2664 -0.1771 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9956 1.6974 -2.0905 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7479 1.0301 -3.0825 O 0 0 0 0 0 0 0 0 0 0 0 0 5.8276 2.7484 -2.2107 O 0 0 0 0 0 0 0 0 0 0 0 0 3.0081 0.9911 -0.5967 C 0 0 2 0 0 0 0 0 0 0 0 0 2.6423 -0.2992 -1.3560 C 0 0 2 0 0 0 0 0 0 0 0 0 1.2949 -0.8356 -0.8676 C 0 0 2 0 0 0 0 0 0 0 0 0 0.1072 0.1502 -1.0426 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.2349 0.1938 -2.5634 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7452 0.4141 0.1941 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.4298 1.6276 2.4567 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8354 1.6684 3.5045 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8444 2.5986 2.0016 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7204 -0.4520 2.1895 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0374 1.4741 1.8851 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7418 -1.2121 3.3202 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6045 0.3836 4.0757 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.1432 -0.1315 3.3871 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.6284 0.4159 -0.0506 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.3620 -0.6861 1.0939 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3327 -2.1324 1.0014 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1427 -2.0001 -0.5423 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6513 -0.2237 -2.4828 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3509 0.0301 -2.1025 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7686 -1.5932 -2.4869 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0836 -2.3311 0.7404 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5113 -2.9368 -0.8423 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1156 -2.4790 -0.6957 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9089 -1.5353 -1.9282 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7137 -0.9588 1.8705 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1907 -1.5792 1.3276 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3462 0.1217 1.7921 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7744 2.7947 -0.4254 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6574 2.9056 -1.8171 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4704 3.4817 -0.1653 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5711 1.4823 0.5723 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9574 3.2556 -2.5212 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0976 1.8643 -3.0945 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2281 3.3192 -2.6010 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6642 4.1972 -0.2126 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0444 3.0731 1.0790 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9820 4.2717 -0.9499 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8853 4.5608 0.7750 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7551 3.0397 0.1846 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3922 1.8493 1.9415 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4591 0.6222 -0.0204 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0788 -0.1621 0.7665 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4995 -0.5467 -0.9085 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0558 2.7561 -3.1653 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8556 0.7363 0.4655 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3851 -1.0811 -1.1694 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6192 -0.1515 -2.4383 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4364 -1.0881 0.1869 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0841 -1.7829 -1.3783 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5116 0.7135 -3.1557 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1928 0.6816 -2.7660 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2834 -0.8128 -2.9932 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3530 1.2160 -0.2567 H 0 0 0 0 0 0 0 0 0 0 0 0 11 10 1 0 0 0 0 10 9 1 0 0 0 0 9 7 1 0 0 0 0 33 7 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 16 31 1 0 0 0 0 23 28 1 0 0 0 0 17 19 1 0 0 0 0 33 2 1 0 0 0 0 7 6 1 0 0 0 0 6 5 1 0 0 0 0 5 3 1 0 0 0 0 3 2 1 0 0 0 0 17 28 1 0 0 0 0 23 25 1 6 0 0 0 17 18 1 6 0 0 0 16 15 1 0 0 0 0 31 32 1 6 0 0 0 31 11 1 0 0 0 0 33 81 1 6 0 0 0 13 14 2 0 0 0 0 7 8 1 6 0 0 0 14 15 1 0 0 0 0 3 4 1 0 0 0 0 13 11 1 0 0 0 0 21 22 1 0 0 0 0 20 21 1 0 0 0 0 23 24 1 0 0 0 0 20 19 1 0 0 0 0 11 12 1 1 0 0 0 21 23 1 0 0 0 0 25 27 1 0 0 0 0 17 16 1 0 0 0 0 25 26 2 0 0 0 0 13 33 1 0 0 0 0 2 1 1 0 0 0 0 20 65 1 0 0 0 0 20 66 1 0 0 0 0 21 67 1 1 0 0 0 19 63 1 0 0 0 0 19 64 1 0 0 0 0 28 73 1 1 0 0 0 29 74 1 0 0 0 0 29 75 1 0 0 0 0 30 76 1 0 0 0 0 30 77 1 0 0 0 0 16 59 1 1 0 0 0 14 56 1 0 0 0 0 15 57 1 0 0 0 0 15 58 1 0 0 0 0 10 51 1 0 0 0 0 10 52 1 0 0 0 0 9 49 1 0 0 0 0 9 50 1 0 0 0 0 6 44 1 0 0 0 0 6 45 1 0 0 0 0 5 42 1 0 0 0 0 5 43 1 0 0 0 0 3 38 1 1 0 0 0 2 37 1 1 0 0 0 18 60 1 0 0 0 0 18 61 1 0 0 0 0 18 62 1 0 0 0 0 32 78 1 0 0 0 0 32 79 1 0 0 0 0 32 80 1 0 0 0 0 8 46 1 0 0 0 0 8 47 1 0 0 0 0 8 48 1 0 0 0 0 4 39 1 0 0 0 0 4 40 1 0 0 0 0 4 41 1 0 0 0 0 22 68 1 0 0 0 0 24 69 1 0 0 0 0 24 70 1 0 0 0 0 24 71 1 0 0 0 0 12 53 1 0 0 0 0 12 54 1 0 0 0 0 12 55 1 0 0 0 0 27 72 1 0 0 0 0 1 34 1 0 0 0 0 1 35 1 0 0 0 0 1 36 1 0 0 0 0 M END > NP0030649 > NP-MRD > [H]OC(=O)[C@@]1(C([H])([H])[H])[C@]([H])(O[H])C([H])([H])C([H])([H])[C@@]2(C([H])([H])[H])[C@@]1([H])C([H])([H])C([H])([H])[C@]1(C([H])([H])[H])[C@]2([H])C([H])([H])C([H])=C2[C@]3([H])[C@@]([H])(C([H])([H])[H])[C@]([H])(C([H])([H])[H])C([H])([H])C([H])([H])[C@]3(C([H])([H])[H])C([H])([H])C([H])([H])[C@@]12C([H])([H])[H] > InChI=1S/C30H48O3/c1-18-10-13-26(3)16-17-28(5)20(24(26)19(18)2)8-9-21-27(4)14-12-23(31)30(7,25(32)33)22(27)11-15-29(21,28)6/h8,18-19,21-24,31H,9-17H2,1-7H3,(H,32,33)/t18-,19+,21-,22-,23-,24+,26-,27-,28-,29-,30-/m1/s1 > NBGQZFQREPIKMG-PONOSELZSA-N > C30H48O3 > 456.7003 > 456.360345402 > 3 > 81 > 54.611351043330934 > 1 > 2 > 0 > 0 > (3R,4R,4aR,6aR,6bS,8aR,11R,12S,12aR,14aR,14bR)-3-hydroxy-4,6a,6b,8a,11,12,14b-heptamethyl-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,14,14a,14b-icosahydropicene-4-carboxylic acid > 6.46 > 6.581805409666667 > -5.97 > 0 > 5 > -1 > 14.717109543590162 > 4.567600246675289 > -3.0375461177237444 > 57.53 > 133.698 > 1 > 0 > 4.94e-04 g/l > boswellic acid > 0 > NP0030649 > beta-boswellic acid $$$$