Mrv1652309092221572D 29 30 0 0 1 0 999 V2000 -1.7410 -7.9840 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0266 -7.5715 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3121 -7.9840 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4024 -7.5715 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1168 -7.9840 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.8313 -7.5715 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8313 -6.7465 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5458 -7.9840 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 2.0155 -8.6159 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8280 -7.2087 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6404 -7.0654 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 3.9226 -6.2902 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.1707 -7.6974 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 4.9832 -7.5542 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.8886 -8.4727 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 4.4189 -9.1047 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1367 -9.8799 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.2313 -8.9614 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5135 -8.1862 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3260 -8.0429 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6081 -7.2677 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4206 -7.1244 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.9509 -7.7564 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.7634 -7.6131 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.6687 -8.5316 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1990 -9.1636 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.9169 -9.9389 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8563 -8.6749 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0761 -8.6159 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 6 7 2 0 0 0 0 8 6 1 6 0 0 0 8 9 1 1 0 0 0 8 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 1 0 0 0 11 13 1 0 0 0 0 13 14 1 1 0 0 0 13 15 1 0 0 0 0 15 16 1 6 0 0 0 16 17 2 0 0 0 0 16 18 1 0 0 0 0 18 19 2 0 0 0 0 19 20 1 0 0 0 0 20 21 2 0 0 0 0 21 22 1 0 0 0 0 22 23 2 0 0 0 0 23 24 1 0 0 0 0 23 25 1 0 0 0 0 25 26 1 0 0 0 0 26 27 1 0 0 0 0 25 28 2 0 0 0 0 20 28 1 0 0 0 0 15 29 1 0 0 0 0 8 29 1 0 0 0 0 M END > NP0289657 > NP-MRD > CCCCOC(=O)[C@]1(O)C[C@@H](O)[C@@H](O)[C@@H](C1)C(=O)\C=C\C1=CC=C(O)C(OC)=C1 > InChI=1S/C21H28O8/c1-3-4-9-29-20(26)21(27)11-14(19(25)17(24)12-21)15(22)7-5-13-6-8-16(23)18(10-13)28-2/h5-8,10,14,17,19,23-25,27H,3-4,9,11-12H2,1-2H3/b7-5+/t14-,17+,19-,21+/m0/s1 > XNOOTNIUGJXYKK-RSCBJFFSSA-N > C21H28O8 > 408.447 > 408.178417862 > 7 > 57 > 42.49561299230896 > 1 > 4 > 0 > 1 > butyl (1R,3R,4S,5R)-1,3,4-trihydroxy-5-[(2E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyl]cyclohexane-1-carboxylate > 1.5286737339999998 > 0 > 2 > 0 > 11.800225789562157 > 9.507830222475892 > -3.2062388279486616 > 133.52 > 105.52729999999998 > 9 > 1 > butyl (1R,3R,4S,5R)-1,3,4-trihydroxy-5-[(2E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyl]cyclohexane-1-carboxylate > 0 > NP0289657 > butyl (1r,3r,4s,5r)-1,3,4-trihydroxy-5-[(2e)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyl]cyclohexane-1-carboxylate $$$$