Mrv2104 05272302482D 26 27 0 0 0 0 999 V2000 1.4289 -2.4750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -2.8875 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -3.7125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 -4.1250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 -4.9500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -5.3625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -4.9500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -4.1250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 -5.3625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4289 -4.9500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1434 -5.3625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1434 -6.1875 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.8579 -6.6000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8579 -7.4250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5724 -7.8375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2868 -7.4250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2868 -6.6000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5724 -6.1875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5724 -5.3625 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.7240 -8.1246 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3367 -8.8531 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 -5.5485 -8.0958 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.1113 -7.4538 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.1434 -7.8375 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.8579 -4.9500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.1434 -3.7125 0.0000 O 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 2 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 3 8 2 0 0 0 0 9 7 1 4 0 0 0 9 10 2 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 17 18 1 0 0 0 0 13 18 1 0 0 0 0 18 19 1 0 0 0 0 16 20 1 0 0 0 0 20 21 1 0 0 0 0 20 22 2 0 0 0 0 16 23 1 0 0 0 0 14 24 1 0 0 0 0 11 25 2 0 0 0 0 4 26 1 0 0 0 0 M CHG 1 21 -1 M END > NP0339927 > NP-MRD > COC1=CC(C=CC(=O)OC2C(O)CC(O)(CC2O)C([O-])=O)=CC=C1O > InChI=1/C17H20O9/c1-25-13-6-9(2-4-10(13)18)3-5-14(21)26-15-11(19)7-17(24,16(22)23)8-12(15)20/h2-6,11-12,15,18-20,24H,7-8H2,1H3,(H,22,23)/p-1 > VTMFDSJJVNQXLT-UHFFFAOYNA-M > C17H19O9 > 367.331 > 367.103455772 > 8 > 45 > 35.61070201595867 > 1 > 4 > -1 > 1 > 1,3,5-trihydroxy-4-{[3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyl]oxy}cyclohexane-1-carboxylate > -0.12263570199999951 > 0 > 2 > -1 > 9.86760802384198 > 3.3901613220591775 > -3.2461604273068843 > 156.57999999999998 > 98.55409999999999 > 6 > 1 > 1,3,5-trihydroxy-4-{[3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyl]oxy}cyclohexane-1-carboxylate > 0 > NP0339927 > O-feruloylquinate $$$$