656516 -OEChem-02210610212D 59 61 0 1 0 0 0 0 0999 V2000 12.9292 2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.0632 2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.9292 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.1972 2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.0632 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4030 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8671 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.4651 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.1972 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 1.0000 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 7.7331 -1.0000 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 4.2690 2.0000 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 7.7331 -2.0000 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 5.1350 2.5000 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 8.5991 -2.5000 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 6.0010 2.0000 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 9.4651 -2.0000 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 6.0010 1.0000 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 9.4651 -1.0000 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 10.3312 0.5000 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 8.5991 1.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.5369 1.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.4030 2.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.8671 -2.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 3.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.5991 -3.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.8671 2.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.3312 -2.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 0.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.5991 -0.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.8671 0.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.3312 -0.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 13.4662 2.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.0632 3.1200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 13.4662 0.6900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.6603 2.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.0632 -0.1200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0044 0.0251 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8015 0.0251 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2565 -0.3923 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6550 -1.0826 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 0.3800 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7331 -0.3800 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 2.6200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7331 -2.6200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6719 2.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 -2.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5380 1.6900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.0021 -1.6900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5380 1.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.0021 -1.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.8681 0.1900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 0.6900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4030 3.1200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -2.1900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 3.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 -3.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8671 3.1200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.8681 -2.1900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 1 3 1 0 0 0 0 1 33 1 0 0 0 0 2 4 1 0 0 0 0 2 34 1 0 0 0 0 3 5 2 0 0 0 0 3 35 1 0 0 0 0 4 9 2 0 0 0 0 4 36 1 0 0 0 0 5 9 1 0 0 0 0 5 37 1 0 0 0 0 10 6 1 6 0 0 0 6 22 1 0 0 0 0 6 38 1 0 0 0 0 6 39 1 0 0 0 0 11 7 1 1 0 0 0 7 31 1 0 0 0 0 7 40 1 0 0 0 0 7 41 1 0 0 0 0 8 20 1 0 0 0 0 8 21 3 0 0 0 0 20 9 1 1 0 0 0 10 12 1 0 0 0 0 10 29 1 0 0 0 0 10 42 1 0 0 0 0 11 13 1 0 0 0 0 11 30 1 0 0 0 0 11 43 1 0 0 0 0 12 14 1 0 0 0 0 12 23 1 1 0 0 0 12 44 1 0 0 0 0 13 15 1 0 0 0 0 13 24 1 6 0 0 0 13 45 1 0 0 0 0 14 16 1 0 0 0 0 14 25 1 6 0 0 0 14 46 1 0 0 0 0 15 17 1 0 0 0 0 15 26 1 1 0 0 0 15 47 1 0 0 0 0 16 18 1 0 0 0 0 16 27 1 1 0 0 0 16 48 1 0 0 0 0 17 19 1 0 0 0 0 17 28 1 6 0 0 0 17 49 1 0 0 0 0 18 29 1 0 0 0 0 18 31 1 6 0 0 0 18 50 1 0 0 0 0 19 30 1 0 0 0 0 19 32 1 1 0 0 0 19 51 1 0 0 0 0 20 32 1 0 0 0 0 20 52 1 0 0 0 0 22 53 1 0 0 0 0 23 54 1 0 0 0 0 24 55 1 0 0 0 0 25 56 1 0 0 0 0 26 57 1 0 0 0 0 27 58 1 0 0 0 0 28 59 1 0 0 0 0 M END > 1 > 656516 > 12 > 7 > 7 > AAADcQA8euAAAAAAAAAAAAAAAAAAAAAASDQAAAAAAIABAAAAHgAAAAAIAACxFAwACDADmAAGAIBCIAaQAAIAAAAAIAAAAIgIthmICBgxgCIlAHCiqA8BwKzgwA8AAAAOAAAAAAAAAAAAAAAAAAAAAAAAAA== > (2R)-2-phenyl-2-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-[[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl]oxymethyl]tetrahydropyran-2-yl]oxy-acetonitrile > (2R)-2-phenyl-2-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-[[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl]oxymethyl]tetrahydropyran-2-yl]oxy-acetonitrile > (2R)-2-phenyl-2-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-[[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxy-acetonitrile > (2R)-2-phenyl-2-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-[[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxy-ethanenitrile > (2R)-2-phenyl-2-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-[[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-methylol-tetrahydropyran-2-yl]oxymethyl]tetrahydropyran-2-yl]oxy-acetonitrile > InChI=1/C20H27NO11/c21-6-10(9-4-2-1-3-5-9)30-20-18(28)16(26)14(24)12(32-20)8-29-19-17(27)15(25)13(23)11(7-22)31-19/h1-5,10-20,22-28H,7-8H2/t10-,11+,12+,13+,14+,15-,16-,17+,18+,19+,20+/m0/s1 > -3.261 > C20H27NO11 > 457.429 > C1=CC=C(C=C1)C(C#N)OC2C(C(C(C(O2)COC3C(C(C(C(O3)CO)O)O)O)O)O)O > C1=CC=C(C=C1)[C@H](C#N)O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O)O)O)O > 202.32 > 0 > 32 > 11 > 0 > 0 > 0 > 0 > 1 > 1 > 10523 > 2 > KEGG > C08325 > 29883-15-6 Amygdalin C08325 > 29883-15-6 > C08325 > http://www.genome.jp/kegg/kegg2.html > http://www.genome.jp/dbget-bin/www_bget?cpd+C08325 > 656516 1 > 1 2 8 1 3 8 12 23 5 13 24 6 14 25 6 15 26 5 16 27 5 17 28 6 18 31 6 19 32 5 2 4 8 3 5 8 4 9 8 5 9 8 10 6 6 11 7 5 20 9 5 $$$$