Mol:FL7AADGL0019
From Metabolomics.JP
Copyright: ARM project http://www.metabolome.jp/ 55 60 0 0 0 0 0 0 0 0999 V2000 -1.5627 0.9640 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5627 0.3216 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0064 0.0004 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4501 0.3216 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4501 0.9640 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0064 1.2852 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1062 0.0004 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6625 0.3216 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6625 0.9640 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1062 1.2852 0.0000 O 0 3 0 0 0 0 0 0 0 0 0 0 1.2186 1.2851 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7856 0.9577 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3525 1.2851 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3525 1.9397 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7856 2.2671 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2186 1.9397 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1188 1.2851 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.2185 2.4397 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.0064 -0.6417 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0786 -0.3991 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.2360 -0.0990 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 1.9352 -0.6200 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 2.5137 -0.4547 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.0956 -0.6200 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 3.3965 -0.0990 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 2.8180 -0.2643 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 1.6773 -0.2487 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8595 0.2103 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7509 0.2554 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.6472 -0.6200 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3302 -0.8127 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.9590 -1.3027 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.4245 -1.0948 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.8135 -1.2429 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.2835 -0.7144 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.7511 -0.9612 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -3.9211 -0.7610 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.3093 -1.7639 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.1182 -1.6090 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.8378 -1.3312 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.5484 -1.8325 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0332 -1.8325 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7389 -2.3423 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2496 -2.3423 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9604 -1.8414 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3820 -1.8414 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0928 -2.3423 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3820 -2.8432 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9604 -2.8432 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5153 -2.3423 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.8440 -2.3446 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.4437 -0.4189 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0270 0.1645 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0690 2.8432 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5104 3.7405 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 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 1 2 0 0 0 0 4 7 1 0 0 0 0 7 8 2 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 10 5 1 0 0 0 0 9 11 1 0 0 0 0 11 12 2 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 14 15 1 0 0 0 0 15 16 2 0 0 0 0 16 11 1 0 0 0 0 1 17 1 0 0 0 0 14 18 1 0 0 0 0 3 19 1 0 0 0 0 20 8 1 0 0 0 0 21 22 1 0 0 0 0 22 23 1 1 0 0 0 23 24 1 1 0 0 0 25 24 1 1 0 0 0 25 26 1 0 0 0 0 26 21 1 0 0 0 0 21 27 1 0 0 0 0 26 28 1 0 0 0 0 25 29 1 0 0 0 0 24 30 1 0 0 0 0 22 20 1 0 0 0 0 31 32 1 1 0 0 0 32 33 1 1 0 0 0 34 33 1 1 0 0 0 34 35 1 0 0 0 0 35 36 1 0 0 0 0 36 31 1 0 0 0 0 31 37 1 0 0 0 0 32 38 1 0 0 0 0 33 39 1 0 0 0 0 34 19 1 0 0 0 0 30 40 1 0 0 0 0 40 41 1 0 0 0 0 41 42 1 0 0 0 0 42 43 2 0 0 0 0 43 44 1 0 0 0 0 44 45 2 0 0 0 0 45 46 1 0 0 0 0 46 47 2 0 0 0 0 47 48 1 0 0 0 0 48 49 2 0 0 0 0 49 44 1 0 0 0 0 47 50 1 0 0 0 0 41 51 2 0 0 0 0 36 52 1 0 0 0 0 52 53 1 0 0 0 0 15 54 1 0 0 0 0 54 55 1 0 0 0 0 M STY 1 2 SUP M SLB 1 2 2 M SAL 2 2 52 53 M SBL 2 1 57 M SMT 2 CH2OH M SVB 2 57 -3.1496 -0.177 M STY 1 1 SUP M SLB 1 1 1 M SAL 1 2 54 55 M SBL 1 1 59 M SMT 1 OCH3 M SVB 1 59 2.069 2.8432 S SKP 8 ID FL7AADGL0019 KNApSAcK_ID C00006867 NAME Peonidin 3-(6''-p-coumarylglucoside)-5-glucoside CAS_RN 51939-65-2 FORMULA C37H39O18 EXACTMASS 771.213639444 AVERAGEMASS 771.69476 SMILES [C@@H](O2)([C@@H](C(C(O)[C@H](Oc(c3)c(c(c6)ccc(O)c6OC)[o+1]c(c4)c3c(O[C@@H]([C@@H](O)5)OC([C@H](O)[C@@H]5O)CO)cc(O)4)2)O)O)COC(=O)C=Cc(c1)ccc(c1)O M END