9917512 CDK 0602212313 35 37 0 0 0 0 0 0 0 0999 V2000 7.8089 -0.4909 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.3799 -2.1409 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.8089 -2.9659 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.2379 -0.4909 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.2379 -2.1409 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.6655 -0.9034 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.6668 0.3341 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.6668 1.9842 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.9509 0.3341 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.5220 -2.9659 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0930 -0.4909 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0930 -2.1409 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.0944 -1.7284 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 7.8089 -2.1409 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 7.0944 -0.9034 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 8.5234 -1.7284 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 8.5234 -0.9034 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 6.3799 -0.4909 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.2379 0.3341 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5234 0.7466 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.9524 0.7466 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9509 -0.4909 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5234 1.5717 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.9524 1.5717 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.2379 1.9842 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2365 -0.9034 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8089 1.9842 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5220 -0.4909 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2365 -1.7284 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8089 2.8092 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5220 -2.1409 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8075 -0.9034 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8075 -1.7284 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.6668 2.8092 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0944 3.2217 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 15 1 0 0 0 0 1 17 1 0 0 0 0 13 2 1 6 0 0 0 14 3 1 1 0 0 0 17 4 1 1 0 0 0 4 19 1 0 0 0 0 16 5 1 6 0 0 0 6 18 1 0 0 0 0 6 22 1 0 0 0 0 7 21 1 0 0 0 0 8 24 1 0 0 0 0 8 34 1 0 0 0 0 9 22 2 0 0 0 0 10 31 1 0 0 0 0 11 32 1 0 0 0 0 12 33 1 0 0 0 0 13 14 1 0 0 0 0 13 15 1 0 0 0 0 14 16 1 0 0 0 0 15 18 1 1 0 0 0 16 17 1 0 0 0 0 19 20 2 0 0 0 0 19 21 1 0 0 0 0 20 23 1 0 0 0 0 21 24 2 0 0 0 0 22 26 1 0 0 0 0 23 25 2 0 0 0 0 23 27 1 0 0 0 0 24 25 1 0 0 0 0 26 28 2 0 0 0 0 26 29 1 0 0 0 0 27 30 1 0 0 0 0 28 32 1 0 0 0 0 29 31 2 0 0 0 0 30 35 2 0 0 0 0 31 33 1 0 0 0 0 32 33 2 0 0 0 0 M END > CHEBI:175810 > Pimentol > 2 > [(2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-(2-hydroxy-3-methoxy-5-prop-2-enylphenoxy)oxan-2-yl]methyl 3,4,5-trihydroxybenzoate > C23H26O12 > 494.449 > 494.14243 > 0 > O1[C@@H]([C@@H](O)[C@H](O)[C@@H](O)[C@@H]1OC2=CC(=CC(OC)=C2O)CC=C)COC(=O)C3=CC(O)=C(O)C(O)=C3 > InChI=1S/C23H26O12/c1-3-4-10-5-14(32-2)18(27)15(6-10)34-23-21(30)20(29)19(28)16(35-23)9-33-22(31)11-7-12(24)17(26)13(25)8-11/h3,5-8,16,19-21,23-30H,1,4,9H2,2H3/t16-,19-,20+,21-,23-/m1/s1 > LFQREKVEOMIWQF-JTLUYSSBSA-N > 141913-95-3 > 141913-95-3 $$$$