Mrv1652306242117263D 39 40 0 0 0 0 999 V2000 3.4999 1.0253 -1.8076 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0256 0.2989 -0.8115 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9310 -0.1078 0.2460 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5371 -0.8019 1.2297 O 0 0 0 0 0 0 0 0 0 0 0 0 1.6112 -0.0806 -0.7767 C 0 0 2 0 0 0 0 0 0 0 0 0 0.9220 0.4185 0.4943 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.5635 0.2573 0.2514 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.9192 1.0263 -0.9892 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8261 -1.1877 0.0549 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1060 -2.0061 -0.4201 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4746 -1.5664 -0.7940 C 0 0 1 0 0 0 0 0 0 0 0 0 1.7057 -2.0710 -2.0842 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.1478 -1.7690 0.3851 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.2228 -0.7743 0.6172 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.8196 0.5224 1.2168 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.3465 0.6772 1.4536 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.0831 2.1147 1.8442 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8501 1.3404 -2.6049 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5302 1.3164 -1.8479 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9857 0.1923 0.1954 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0935 0.3480 -1.6641 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2637 -0.2012 1.3337 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2315 1.4662 0.6153 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2179 1.8398 -1.1948 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9369 0.3299 -1.8718 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9348 1.4719 -0.9547 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1129 -3.0734 -0.5568 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1739 -2.0856 -0.1234 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0329 -1.6702 -2.7153 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4054 -2.4593 -0.4467 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0117 -2.4114 1.2812 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7223 -0.5620 -0.3654 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0175 -1.2595 1.2363 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3098 0.6387 2.2260 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2111 1.4003 0.6356 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0504 0.0159 2.2955 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9889 2.5051 2.3281 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2248 2.1677 2.5247 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9015 2.7144 0.9281 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 3 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 2 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 2 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 9 13 1 0 0 0 0 13 14 1 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 11 5 1 0 0 0 0 16 7 1 0 0 0 0 1 18 1 0 0 0 0 1 19 1 0 0 0 0 3 20 1 0 0 0 0 5 21 1 6 0 0 0 6 22 1 0 0 0 0 6 23 1 0 0 0 0 8 24 1 0 0 0 0 8 25 1 0 0 0 0 8 26 1 0 0 0 0 10 27 1 0 0 0 0 11 28 1 1 0 0 0 12 29 1 0 0 0 0 13 30 1 0 0 0 0 13 31 1 0 0 0 0 14 32 1 0 0 0 0 14 33 1 0 0 0 0 15 34 1 0 0 0 0 15 35 1 0 0 0 0 16 36 1 1 0 0 0 17 37 1 0 0 0 0 17 38 1 0 0 0 0 17 39 1 0 0 0 0 M END > NP0016038 > NP-MRD > [H]O[C@]1([H])C([H])=C2C([H])([H])C([H])([H])C([H])([H])[C@]([H])(C([H])([H])[H])[C@@]2(C([H])([H])[H])C([H])([H])[C@@]1([H])C(=C([H])[H])C([H])=O > InChI=1S/C15H22O2/c1-10(9-16)13-8-15(3)11(2)5-4-6-12(15)7-14(13)17/h7,9,11,13-14,17H,1,4-6,8H2,2-3H3/t11-,13-,14+,15+/m0/s1 > WXHOVSPTBDPGDA-SPWCGHHHSA-N > C15H22O2 > 234.339 > 234.161979948 > 2 > 39 > 27.072895443272564 > 1 > 1 > 0 > 1 > 2-[(2S,3R,8S,8aR)-3-hydroxy-8,8a-dimethyl-1,2,3,5,6,7,8,8a-octahydronaphthalen-2-yl]prop-2-enal > 2.40 > 2.3995284013333347 > -3.27 > 0 > 2 > 0 > 14.489570189066843 > -3.0220619993021636 > 37.3 > 69.68269999999998 > 2 > 1 > 1.27e-01 g/l > 2-[(2S,3R,8S,8aR)-3-hydroxy-8,8a-dimethyl-2,3,5,6,7,8-hexahydro-1H-naphthalen-2-yl]prop-2-enal > 1 > NP0016038 > Nigriterpene E $$$$