Mol:FL7AACGL0043
From Metabolomics.JP
Copyright: ARM project http://www.metabolome.jp/ 46 50 0 0 0 0 0 0 0 0999 V2000 -2.3510 0.5785 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3510 -0.0639 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7947 -0.3850 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2384 -0.0639 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2384 0.5785 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7947 0.8997 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6821 -0.3850 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1258 -0.0639 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1258 0.5785 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6821 0.8997 0.0000 O 0 3 0 0 0 0 0 0 0 0 0 0 0.4303 0.8996 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9973 0.5722 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5643 0.8996 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5643 1.5543 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9973 1.8816 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4303 1.5543 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9071 0.8996 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.1311 1.8815 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7947 -1.0272 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.2903 -0.7846 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.9973 2.5361 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.9534 -1.3014 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5823 -1.7913 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0478 -1.5835 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5320 -1.5779 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9068 -1.2030 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.3744 -1.4498 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4673 -1.5980 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.1609 -1.8195 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.7415 -2.0976 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.5509 -0.4432 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2501 -0.9643 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8285 -0.7989 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.4105 -0.9643 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7114 -0.4432 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1329 -0.6085 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9922 -0.5929 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.3711 -0.1960 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.4147 -0.6317 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.9621 -0.9643 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3066 -1.5610 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.8778 -1.8908 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4673 -1.5505 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8778 -2.5361 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.7579 -0.5774 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9617 -0.7938 0.0000 O 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 15 21 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 27 1 0 0 0 0 27 22 1 0 0 0 0 22 28 1 0 0 0 0 23 29 1 0 0 0 0 24 30 1 0 0 0 0 25 19 1 0 0 0 0 31 32 1 0 0 0 0 32 33 1 1 0 0 0 33 34 1 1 0 0 0 35 34 1 1 0 0 0 35 36 1 0 0 0 0 36 31 1 0 0 0 0 31 37 1 0 0 0 0 36 38 1 0 0 0 0 35 39 1 0 0 0 0 34 40 1 0 0 0 0 32 20 1 0 0 0 0 40 41 1 0 0 0 0 41 42 1 0 0 0 0 42 43 1 0 0 0 0 42 44 2 0 0 0 0 27 45 1 0 0 0 0 45 46 1 0 0 0 0 M STY 1 1 SUP M SLB 1 1 1 M SAL 1 2 45 46 M SBL 1 1 49 M SMT 1 ^CH2OH M SBV 1 49 -9.4334 7.3909 S SKP 8 ID FL7AACGL0043 KNApSAcK_ID C00006814 NAME Cyanidin 3-(6''-acetylglucoside)-5-glucoside CAS_RN 133179-76-7 FORMULA C29H33O17 EXACTMASS 653.1717746300001 AVERAGEMASS 653.56212 SMILES OC(C5O)C(OC(C5O)CO)Oc(c1)c(c3)c([o+1]c(c(OC(C(O)4)OC(COC(C)=O)C(O)C(O)4)3)c(c2)ccc(O)c2O)cc1O M END