Mrv1652306192118523D 56 57 0 0 0 0 999 V2000 -1.4779 -1.9117 2.3888 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4061 -1.0455 1.8181 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4732 -0.2383 2.4519 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6975 0.0178 3.8810 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7707 0.3376 4.3704 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.4146 -0.0838 4.6199 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4275 0.3949 1.4760 C 0 0 1 0 0 0 0 0 0 0 0 0 1.3348 -0.6037 0.3325 C 0 0 2 0 0 0 0 0 0 0 0 0 2.0627 -0.3501 -1.0196 C 0 0 1 0 0 0 0 0 0 0 0 0 1.5672 0.9015 -1.7629 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6125 -0.2151 -0.7311 C 0 0 1 0 0 0 0 0 0 0 0 0 4.1293 1.1788 -0.3236 C 0 0 1 0 0 0 0 0 0 0 0 0 5.5706 1.1664 0.2396 C 0 0 1 0 0 0 0 0 0 0 0 0 6.1280 2.5944 0.2860 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7260 0.4634 1.6052 C 0 0 1 0 0 0 0 0 0 0 0 0 4.7996 0.9547 2.6930 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4438 2.1039 2.8887 O 0 0 0 0 0 0 0 0 0 0 0 0 4.3493 -0.0573 3.4635 O 0 0 0 0 0 0 0 0 0 0 0 0 1.8238 -1.6617 -1.8809 C 0 0 2 0 0 0 0 0 0 0 0 0 2.2901 -1.5501 -3.3414 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3582 -2.1719 -1.8768 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.2653 -2.3038 -0.4787 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.1662 -0.9886 0.3043 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.1497 0.0561 -0.2600 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4764 -1.9291 3.4805 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4630 -1.5670 2.0604 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3482 -2.9472 2.0591 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1280 0.1395 5.5282 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1090 1.4066 1.2103 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4352 0.4225 1.8746 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8571 -1.5005 0.7244 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2628 1.1842 -2.5616 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4708 1.7630 -1.0953 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6034 0.7480 -2.2495 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8893 -0.9543 0.0291 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1804 -0.5016 -1.6230 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1203 1.8130 -1.2196 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4606 1.6668 0.3878 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1999 0.6141 -0.4720 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1445 2.6052 0.6930 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1731 3.0202 -0.7225 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5077 3.2582 0.8950 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5540 -0.6105 1.4671 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7526 0.5686 1.9752 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6230 0.3236 4.0197 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4252 -2.4599 -1.4207 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6860 -0.8319 -3.9050 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1965 -2.5195 -3.8442 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3373 -1.2492 -3.4204 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3247 -3.1587 -2.3569 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2633 -1.5198 -2.5007 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3120 -2.6175 -0.5758 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2481 -3.1106 0.0610 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9533 1.0641 0.1204 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1413 0.1100 -1.3492 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1816 -0.1962 0.0147 H 0 0 0 0 0 0 0 0 0 0 0 0 4 5 2 0 0 0 0 4 6 1 0 0 0 0 7 3 1 0 0 0 0 9 11 1 1 0 0 0 3 2 2 0 0 0 0 11 12 1 0 0 0 0 8 9 1 0 0 0 0 12 13 1 0 0 0 0 23 22 1 0 0 0 0 13 14 1 0 0 0 0 22 21 1 0 0 0 0 13 15 1 0 0 0 0 21 19 1 0 0 0 0 15 16 1 0 0 0 0 19 9 1 0 0 0 0 16 18 1 0 0 0 0 2 23 1 0 0 0 0 16 17 2 0 0 0 0 2 1 1 0 0 0 0 23 24 1 6 0 0 0 23 8 1 0 0 0 0 19 20 1 0 0 0 0 3 4 1 0 0 0 0 9 10 1 0 0 0 0 8 7 1 0 0 0 0 8 31 1 1 0 0 0 7 29 1 0 0 0 0 7 30 1 0 0 0 0 22 52 1 0 0 0 0 22 53 1 0 0 0 0 21 50 1 0 0 0 0 21 51 1 0 0 0 0 19 46 1 1 0 0 0 1 25 1 0 0 0 0 1 26 1 0 0 0 0 1 27 1 0 0 0 0 6 28 1 0 0 0 0 11 35 1 0 0 0 0 11 36 1 0 0 0 0 12 37 1 0 0 0 0 12 38 1 0 0 0 0 13 39 1 6 0 0 0 14 40 1 0 0 0 0 14 41 1 0 0 0 0 14 42 1 0 0 0 0 15 43 1 0 0 0 0 15 44 1 0 0 0 0 18 45 1 0 0 0 0 24 54 1 0 0 0 0 24 55 1 0 0 0 0 24 56 1 0 0 0 0 20 47 1 0 0 0 0 20 48 1 0 0 0 0 20 49 1 0 0 0 0 10 32 1 0 0 0 0 10 33 1 0 0 0 0 10 34 1 0 0 0 0 M END > NP0024511 > NP-MRD > [H]OC(=O)C1=C(C([H])([H])[H])[C@]2(C([H])([H])[H])C([H])([H])C([H])([H])[C@@]([H])(C([H])([H])[H])[C@](C([H])([H])[H])(C([H])([H])C([H])([H])[C@@]([H])(C([H])([H])[H])C([H])([H])C(=O)O[H])[C@@]2([H])C1([H])[H] > InChI=1S/C20H32O4/c1-12(10-17(21)22)6-8-19(4)13(2)7-9-20(5)14(3)15(18(23)24)11-16(19)20/h12-13,16H,6-11H2,1-5H3,(H,21,22)(H,23,24)/t12-,13-,16-,19+,20+/m1/s1 > BXKYVIXFZNEZFP-YIPSCSJGSA-N > C20H32O4 > 336.472 > 336.23005951 > 4 > 56 > 38.29342325682184 > 1 > 2 > 0 > 1 > (3aR,6R,7S,7aR)-7-[(3R)-4-carboxy-3-methylbutyl]-3,3a,6,7-tetramethyl-3a,4,5,6,7,7a-hexahydro-1H-indene-2-carboxylic acid > 4.30 > 4.457970854666667 > -4.17 > 0 > 2 > -2 > 5.2868131387834545 > 4.657128943124909 > 74.6 > 93.56519999999999 > 6 > 1 > 2.29e-02 g/l > (3aR,4S,5R,7aR)-4-[(3R)-4-carboxy-3-methylbutyl]-1,4,5,7a-tetramethyl-3a,5,6,7-tetrahydro-3H-indene-2-carboxylic acid > 0 > NP0024511 > Dunniana acid A $$$$