Mrv1652306202120273D 77 80 0 0 0 0 999 V2000 -7.1842 2.3578 -2.8175 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9626 2.9199 -2.7436 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2048 3.1756 -4.0280 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2653 3.3418 -1.4371 C 0 0 1 0 0 0 0 0 0 0 0 0 -4.9659 4.7396 -1.5841 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.1649 3.2161 -0.1758 C 0 0 1 0 0 0 0 0 0 0 0 0 -5.5499 3.7536 1.1135 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9007 2.6233 -1.2566 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.9968 1.1021 -1.0648 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.6405 0.3450 -1.1100 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.0459 0.4418 -2.5197 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6482 0.8014 -0.0068 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.2731 0.7413 1.4139 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.1182 0.5790 2.4097 C 0 0 1 0 0 0 0 0 0 0 0 0 0.1363 0.6144 1.5452 C 0 0 1 0 0 0 0 0 0 0 0 0 1.4212 -0.0237 2.0906 C 0 0 2 0 0 0 0 0 0 0 0 0 1.7910 0.5428 3.4675 C 0 0 1 0 0 0 0 0 0 0 0 0 3.0836 -0.0721 3.9882 C 0 0 2 0 0 0 0 0 0 0 0 0 4.2232 0.0898 3.0099 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4004 0.5805 3.4376 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5863 0.6464 2.5536 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6310 1.1338 2.9782 O 0 0 0 0 0 0 0 0 0 0 0 0 6.4839 0.0262 1.1858 C 0 0 2 0 0 0 0 0 0 0 0 0 5.0779 0.1959 0.6286 C 0 0 1 0 0 0 0 0 0 0 0 0 3.9598 -0.3531 1.5644 C 0 0 1 0 0 0 0 0 0 0 0 0 3.9845 -1.8976 1.5213 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5775 0.2311 1.0795 C 0 0 1 0 0 0 0 0 0 0 0 0 2.1749 -0.2090 -0.3498 C 0 0 1 0 0 0 0 0 0 0 0 0 0.8234 0.3681 -0.8135 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.3061 0.0333 0.1773 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.5653 -1.4836 0.2278 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8763 -2.1489 1.2021 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.4645 -2.0927 -0.9692 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.6231 2.0839 -3.7734 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.7902 2.1403 -1.9450 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3176 2.5386 -4.0896 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8934 4.2223 -4.0980 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8148 2.9643 -4.9135 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8013 5.1806 -1.8160 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.0883 3.7889 -0.3374 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.4598 2.1732 -0.0110 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6924 3.1555 1.4306 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2294 4.7939 1.0043 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2893 3.7157 1.9205 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3671 3.0712 -0.4099 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2591 2.8561 -2.1145 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4953 0.8873 -0.1131 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6453 0.6736 -1.8388 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8887 -0.7106 -0.9380 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8223 0.3306 -3.2846 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3232 -0.3563 -2.7007 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5438 1.4004 -2.6837 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3952 1.8531 -0.2065 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9603 -0.1070 1.5141 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8408 1.6515 1.6297 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1185 1.3891 3.1470 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2148 -0.3610 2.9628 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3592 1.6855 1.4008 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2671 -1.1027 2.2026 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8972 1.6339 3.4107 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9913 0.3387 4.1887 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9298 -1.1410 4.1812 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3241 0.3834 4.9567 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5682 0.9008 4.4601 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7689 -1.0282 1.2553 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1960 0.5292 0.5222 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9120 1.2680 0.4520 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0340 -0.2899 -0.3534 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1361 -2.3411 2.0517 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9613 -2.2725 0.4926 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8931 -2.2986 1.9856 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7020 1.3253 1.0306 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9360 0.1108 -1.0697 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1299 -1.3017 -0.4074 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6191 -0.0145 -1.8170 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9212 1.4566 -0.9176 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6856 -3.0279 -0.7755 H 0 0 0 0 0 0 0 0 0 0 0 0 13 12 1 0 0 0 0 12 30 1 0 0 0 0 18 17 1 0 0 0 0 21 22 2 0 0 0 0 17 16 1 0 0 0 0 25 26 1 1 0 0 0 27 16 1 0 0 0 0 16 59 1 1 0 0 0 20 19 2 0 0 0 0 30 31 1 1 0 0 0 25 24 1 0 0 0 0 12 10 1 0 0 0 0 25 19 1 0 0 0 0 10 9 1 0 0 0 0 9 8 1 0 0 0 0 27 28 1 0 0 0 0 8 4 1 0 0 0 0 16 15 1 0 0 0 0 4 2 1 0 0 0 0 30 29 1 0 0 0 0 2 1 2 3 0 0 0 29 28 1 0 0 0 0 10 11 1 0 0 0 0 30 15 1 0 0 0 0 4 6 1 0 0 0 0 23 21 1 0 0 0 0 27 72 1 6 0 0 0 23 24 1 0 0 0 0 15 58 1 6 0 0 0 21 20 1 0 0 0 0 2 3 1 0 0 0 0 25 27 1 0 0 0 0 31 32 2 0 0 0 0 19 18 1 0 0 0 0 31 33 1 0 0 0 0 15 14 1 0 0 0 0 6 7 1 0 0 0 0 14 13 1 0 0 0 0 4 5 1 6 0 0 0 23 65 1 0 0 0 0 23 66 1 0 0 0 0 20 64 1 0 0 0 0 24 67 1 0 0 0 0 24 68 1 0 0 0 0 18 62 1 0 0 0 0 18 63 1 0 0 0 0 17 60 1 0 0 0 0 17 61 1 0 0 0 0 29 75 1 0 0 0 0 29 76 1 0 0 0 0 28 73 1 0 0 0 0 28 74 1 0 0 0 0 14 56 1 0 0 0 0 14 57 1 0 0 0 0 13 54 1 0 0 0 0 13 55 1 0 0 0 0 12 53 1 6 0 0 0 26 69 1 0 0 0 0 26 70 1 0 0 0 0 26 71 1 0 0 0 0 10 49 1 1 0 0 0 9 47 1 0 0 0 0 9 48 1 0 0 0 0 8 45 1 0 0 0 0 8 46 1 0 0 0 0 1 34 1 0 0 0 0 1 35 1 0 0 0 0 11 50 1 0 0 0 0 11 51 1 0 0 0 0 11 52 1 0 0 0 0 6 40 1 0 0 0 0 6 41 1 0 0 0 0 3 36 1 0 0 0 0 3 37 1 0 0 0 0 3 38 1 0 0 0 0 33 77 1 0 0 0 0 7 42 1 0 0 0 0 7 43 1 0 0 0 0 7 44 1 0 0 0 0 5 39 1 0 0 0 0 M END > NP0034855 > NP-MRD > [H]OC(=O)[C@]12C([H])([H])C([H])([H])[C@@]3([H])[C@@]([H])(C([H])([H])C([H])([H])C4=C([H])C(=O)C([H])([H])C([H])([H])[C@]34C([H])([H])[H])[C@]1([H])C([H])([H])C([H])([H])[C@]2([H])[C@]([H])(C([H])([H])[H])C([H])([H])C([H])([H])[C@@](O[H])(C(=C([H])[H])C([H])([H])[H])C([H])([H])C([H])([H])[H] > InChI=1S/C29H44O4/c1-6-28(33,18(2)3)15-11-19(4)23-9-10-25-22-8-7-20-17-21(30)12-14-27(20,5)24(22)13-16-29(23,25)26(31)32/h17,19,22-25,33H,2,6-16H2,1,3-5H3,(H,31,32)/t19-,22-,23-,24+,25+,27+,28-,29+/m1/s1 > FQQBBMUNHBMJPB-QEYQUZSWSA-N > C29H44O4 > 456.667 > 456.323959897 > 4 > 77 > 53.92151296043046 > 1 > 2 > 0 > 0 > (1S,2R,10R,11S,14R,15S)-14-[(2R,5R)-5-ethyl-5-hydroxy-6-methylhept-6-en-2-yl]-2-methyl-5-oxotetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadec-6-ene-15-carboxylic acid > 5.05 > 6.096469763000002 > -5.17 > 1 > 4 > -1 > 19.09135103726173 > 4.7367970867259634 > -0.8686168027927462 > 74.6 > 131.73749999999998 > 7 > 0 > 3.06e-03 g/l > (1S,2R,10R,11S,14R,15S)-14-[(2R,5R)-5-ethyl-5-hydroxy-6-methylhept-6-en-2-yl]-2-methyl-5-oxotetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadec-6-ene-15-carboxylic acid > 0 > NP0034855 > norselic acid D $$$$