Mrv1652304292203402D 28 30 0 0 1 0 999 V2000 -0.4849 -0.6674 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 -1.3349 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 0.7846 -1.0799 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 0.7846 -0.2549 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5692 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0542 -0.6674 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 1.5692 -1.3349 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 1.8242 -2.1195 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.6312 -2.2910 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1832 -1.6779 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8861 -3.0756 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6931 -3.2472 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9480 -4.0318 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3960 -4.6449 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5890 -4.4734 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3341 -3.6887 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6509 -5.4295 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8792 -0.6674 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7846 0.5701 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4991 0.9826 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0702 0.9826 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6073 -1.8933 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4273 -2.6984 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0346 -3.2569 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8218 -3.0101 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8546 -4.0620 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1631 -2.1436 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 3 2 1 6 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 1 5 1 0 0 0 0 4 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 3 8 1 0 0 0 0 8 9 1 6 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 10 12 1 0 0 0 0 12 13 2 0 0 0 0 13 14 1 0 0 0 0 14 15 2 0 0 0 0 15 16 1 0 0 0 0 16 17 2 0 0 0 0 12 17 1 0 0 0 0 15 18 1 0 0 0 0 7 19 1 1 0 0 0 4 20 1 1 0 0 0 20 21 1 0 0 0 0 20 22 1 0 0 0 0 2 23 1 1 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 2 28 1 6 0 0 0 M END > NP0080681 > NP-MRD > CC(C)[C@]12CC[C@](C)(CCC(C)=O)[C@H]1[C@@H](OC(=O)C1=CC=C(O)C=C1)[C@H](O)O2 > InChI=1S/C22H30O6/c1-13(2)22-12-11-21(4,10-9-14(3)23)18(22)17(20(26)28-22)27-19(25)15-5-7-16(24)8-6-15/h5-8,13,17-18,20,24,26H,9-12H2,1-4H3/t17-,18-,20-,21+,22-/m1/s1 > NXAOPHXQGPBAHR-FTSHXLFYSA-N > C22H30O6 > 390.476 > 390.204238686 > 5 > 58 > 42.36790809432853 > 1 > 2 > 0 > 1 > (2R,3R,3aS,4R,6aR)-2-hydroxy-4-methyl-4-(3-oxobutyl)-6a-(propan-2-yl)-hexahydro-2H-cyclopenta[b]furan-3-yl 4-hydroxybenzoate > 3.13 > 3.818514144 > -3.82 > 1 > 3 > 0 > 11.390741525810565 > 8.491772433341783 > -4.377729824941755 > 93.06 > 103.3372 > 7 > 1 > 5.90e-02 g/l > (2R,3R,3aS,4R,6aR)-2-hydroxy-6a-isopropyl-4-methyl-4-(3-oxobutyl)-tetrahydro-2H-cyclopenta[b]furan-3-yl 4-hydroxybenzoate > 0 > NP0080681 > (+)-Kuhistaferone $$$$