Mrv1652304282211242D 27 28 0 0 1 0 999 V2000 -2.8579 2.4750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5724 2.0625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5724 1.2375 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.8579 0.8250 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.1434 1.2375 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.1434 2.0625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4289 0.8250 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.4289 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1434 -0.4125 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.8579 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1434 -1.2375 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 1.2375 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 0.7145 2.0625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1434 1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8579 0.8250 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.1434 2.0625 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.4289 1.6500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3969 1.2087 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0095 0.5379 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6222 -0.1906 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.0594 -0.8902 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8839 -0.8614 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.6721 -1.6186 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 1 6 1 0 0 0 0 5 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 8 10 1 0 0 0 0 10 11 1 0 0 0 0 4 11 1 1 0 0 0 10 12 1 6 0 0 0 7 13 1 1 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 1 1 0 0 0 15 17 1 0 0 0 0 17 18 1 0 0 0 0 18 19 2 0 0 0 0 18 20 1 0 0 0 0 5 21 1 1 0 0 0 3 22 1 1 0 0 0 3 23 1 6 0 0 0 23 24 1 0 0 0 0 24 25 1 0 0 0 0 25 26 2 0 0 0 0 25 27 1 0 0 0 0 M END > NP0065139 > NP-MRD > C[C@H](CC[C@H]1C(=C)[C@H](O)C[C@H]2[C@](C)(COC(C)=O)CCC[C@]12C)CC(O)=O > InChI=1S/C22H36O5/c1-14(11-20(25)26)7-8-17-15(2)18(24)12-19-21(4,13-27-16(3)23)9-6-10-22(17,19)5/h14,17-19,24H,2,6-13H2,1,3-5H3,(H,25,26)/t14-,17+,18-,19+,21+,22-/m1/s1 > KIYMDNJCFGZGTR-WYNJWVBZSA-N > C22H36O5 > 380.525 > 380.256274259 > 4 > 63 > 43.90439897382726 > 1 > 2 > 0 > 1 > (3R)-5-[(1R,3R,4aR,5R,8aS)-5-[(acetyloxy)methyl]-3-hydroxy-5,8a-dimethyl-2-methylidene-decahydronaphthalen-1-yl]-3-methylpentanoic acid > 4.36 > 3.4549625059999984 > -4.64 > 0 > 2 > -1 > 18.48810008543428 > 4.594354322527235 > -1.273104836610158 > 83.83000000000001 > 103.53619999999998 > 8 > 1 > 8.69e-03 g/l > (3R)-5-[(1R,3R,4aR,5R,8aS)-5-[(acetyloxy)methyl]-3-hydroxy-5,8a-dimethyl-2-methylidene-hexahydro-1H-naphthalen-1-yl]-3-methylpentanoic acid > 0 > NP0065139 > Cordobic acid 18-acetate $$$$