Mrv1652304282211212D 27 27 0 0 1 0 999 V2000 -0.0000 1.6500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 2.4750 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 0.7145 2.8875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 2.4750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 1.6500 0.0000 C 0 0 1 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 2.1434 1.2375 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 2.1434 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8579 0.0000 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 2.8579 -0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5724 -1.2375 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 4.2868 -2.4750 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8579 -2.4750 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.2868 -0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0013 -1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7158 -0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4302 -1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1447 -0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4302 -2.0625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5724 0.4125 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.5724 1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8579 1.6500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.2868 1.6500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4790 1.9912 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8245 2.5038 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.4372 3.1746 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 2 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 6 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 12 14 1 0 0 0 0 11 15 1 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 17 18 2 0 0 0 0 18 19 1 0 0 0 0 18 20 1 0 0 0 0 9 21 1 6 0 0 0 21 22 1 0 0 0 0 22 23 2 0 0 0 0 22 24 1 0 0 0 0 7 25 1 6 0 0 0 2 26 1 1 0 0 0 2 27 1 6 0 0 0 M END > NP0065075 > NP-MRD > C[C@H](C[C@H](OC(C)=O)\C=C(/CCC=C(C)C)C(O)=O)[C@@H]1CC[C@@](C)(O)C=C1 > InChI=1S/C22H34O5/c1-15(2)7-6-8-19(21(24)25)14-20(27-17(4)23)13-16(3)18-9-11-22(5,26)12-10-18/h7,9,11,14,16,18,20,26H,6,8,10,12-13H2,1-5H3,(H,24,25)/b19-14+/t16-,18+,20+,22+/m1/s1 > SXVJMKQNUYLIKJ-QGGWMDCPSA-N > C22H34O5 > 378.509 > 378.240624195 > 4 > 61 > 42.85600495650854 > 1 > 2 > 0 > 1 > (2E,4S,6R)-4-(acetyloxy)-6-[(1S,4R)-4-hydroxy-4-methylcyclohex-2-en-1-yl]-2-(4-methylpent-3-en-1-yl)hept-2-enoic acid > 4.40 > 4.095298284666666 > -4.26 > 0 > 1 > -1 > 18.171179675583886 > 4.819307482277233 > -1.411725178123537 > 83.83 > 108.56389999999999 > 10 > 1 > 2.10e-02 g/l > (2E,4S,6R)-4-(acetyloxy)-6-[(1S,4R)-4-hydroxy-4-methylcyclohex-2-en-1-yl]-2-(4-methylpent-3-en-1-yl)hept-2-enoic acid > 0 > NP0065075 > 4-Acetyloxy-6-(4-hydroxy-4-methyl-2-cyclohexen-1-yl)-2-(4-methyl-3-pentenyl)-2-heptenoic acid $$$$