Mrv1652306202123513D 51 53 0 0 0 0 999 V2000 -1.6719 -1.6635 2.8152 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7262 -0.3257 2.8926 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6413 0.6990 1.7564 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.0373 1.3353 1.6405 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1699 0.0568 0.4261 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.7318 1.0379 -0.6853 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.8693 1.7880 -1.1019 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.2237 0.2348 -1.8932 C 0 0 1 0 0 0 0 0 0 0 0 0 0.3755 1.1193 -2.9840 C 0 0 1 0 0 0 0 0 0 0 0 0 1.5138 1.9871 -2.4162 C 0 0 1 0 0 0 0 0 0 0 0 0 2.4068 2.6611 -3.5127 C 0 0 1 0 0 0 0 0 0 0 0 0 3.2671 1.5727 -4.2064 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6260 3.3934 -4.6159 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4046 3.6431 -2.8830 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3178 4.1611 -3.5266 O 0 0 0 0 0 0 0 0 0 0 0 0 3.2855 3.9954 -1.4500 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2053 3.6789 -0.7252 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9960 2.9299 -1.2672 C 0 0 1 0 0 0 0 0 0 0 0 0 0.0098 4.0173 -1.7472 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3585 2.0066 -0.1468 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.2080 2.7700 1.0641 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.6370 1.8041 2.1514 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2389 1.9725 3.3066 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.5633 -2.2018 1.8808 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7438 -2.2638 3.7187 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8479 0.1025 3.8910 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0570 2.2016 0.9744 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7739 0.6119 1.2720 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3891 1.6993 2.6144 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3121 -0.5984 0.6353 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9738 -0.5849 0.0392 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5114 1.1805 -1.5119 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5375 -0.4871 -1.5700 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0445 -0.3446 -2.3347 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7460 0.4613 -3.7765 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4075 1.7352 -3.4378 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1914 1.2765 -1.9109 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9566 2.0113 -4.9380 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6539 0.8442 -4.7449 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8814 1.0299 -3.4785 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9310 2.7254 -5.1346 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0607 4.2466 -4.2407 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3079 3.7956 -5.3755 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1051 4.5721 -1.0348 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1824 4.0383 0.3005 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4546 4.5478 -0.9099 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5105 4.7985 -2.3276 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7940 3.6194 -2.3699 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1769 1.3755 0.2367 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0712 3.3910 0.8093 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5453 3.4301 1.5032 H 0 0 0 0 0 0 0 0 0 0 0 0 16 17 2 0 0 0 0 14 11 1 0 0 0 0 3 5 1 0 0 0 0 11 10 1 0 0 0 0 18 17 1 0 0 0 0 18 10 1 0 0 0 0 10 9 1 0 0 0 0 9 8 1 0 0 0 0 8 6 1 0 0 0 0 20 6 1 0 0 0 0 11 12 1 6 0 0 0 20 21 1 0 0 0 0 3 2 1 1 0 0 0 6 5 1 0 0 0 0 6 7 1 6 0 0 0 3 22 1 0 0 0 0 20 49 1 1 0 0 0 22 21 1 0 0 0 0 2 1 2 3 0 0 0 18 20 1 0 0 0 0 3 4 1 0 0 0 0 16 14 1 0 0 0 0 11 13 1 0 0 0 0 14 15 2 0 0 0 0 10 37 1 1 0 0 0 18 19 1 6 0 0 0 22 23 2 0 0 0 0 16 44 1 0 0 0 0 17 45 1 0 0 0 0 9 35 1 0 0 0 0 9 36 1 0 0 0 0 8 33 1 0 0 0 0 8 34 1 0 0 0 0 21 50 1 0 0 0 0 21 51 1 0 0 0 0 19 46 1 0 0 0 0 19 47 1 0 0 0 0 19 48 1 0 0 0 0 5 30 1 0 0 0 0 5 31 1 0 0 0 0 12 38 1 0 0 0 0 12 39 1 0 0 0 0 12 40 1 0 0 0 0 2 26 1 0 0 0 0 7 32 1 0 0 0 0 1 24 1 0 0 0 0 1 25 1 0 0 0 0 4 27 1 0 0 0 0 4 28 1 0 0 0 0 4 29 1 0 0 0 0 13 41 1 0 0 0 0 13 42 1 0 0 0 0 13 43 1 0 0 0 0 M END > NP0039414 > NP-MRD > [H]O[C@@]12C([H])([H])C([H])([H])[C@@]3([H])C(C(=O)C([H])=C([H])[C@]3(C([H])([H])[H])[C@@]1([H])C([H])([H])C(=O)[C@@](C([H])=C([H])[H])(C([H])([H])[H])C2([H])[H])(C([H])([H])[H])C([H])([H])[H] > InChI=1S/C20H28O3/c1-6-18(4)12-20(23)10-7-13-17(2,3)15(21)8-9-19(13,5)14(20)11-16(18)22/h6,8-9,13-14,23H,1,7,10-12H2,2-5H3/t13-,14+,18+,19-,20+/m0/s1 > MFCIBZRSHPNCSK-VCCNMJPESA-N > C20H28O3 > 316.441 > 316.203844762 > 3 > 51 > 35.96209625510566 > 1 > 1 > 0 > 1 > (4aS,4bR,7S,8aR,10aR)-7-ethenyl-8a-hydroxy-1,1,4a,7-tetramethyl-1,2,4a,4b,5,6,7,8,8a,9,10,10a-dodecahydrophenanthrene-2,6-dione > 2.88 > 3.7070747333333323 > -4.64 > 0 > 3 > 0 > 17.741119775374624 > 14.462434170783041 > -3.0333701278741962 > 54.37 > 91.8524 > 1 > 1 > 7.19e-03 g/l > (4aS,4bR,7S,8aR,10aR)-7-ethenyl-8a-hydroxy-1,1,4a,7-tetramethyl-4b,5,8,9,10,10a-hexahydrophenanthrene-2,6-dione > 0 > NP0039414 > trogopteroid C $$$$