Mol:FL7AAGGL0067
From Metabolomics.JP
Copyright: ARM project http://www.metabolome.jp/ 47 51 0 0 0 0 0 0 0 0999 V2000 -1.6165 0.6622 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6165 -0.1628 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9021 -0.5753 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1876 -0.1628 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1876 0.6622 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9021 1.0747 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5269 -0.5753 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2413 -0.1628 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2413 0.6622 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5269 1.0747 0.0000 O 0 3 0 0 0 0 0 0 0 0 0 0 2.0179 1.1105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7323 0.6980 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4468 1.1105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4468 1.9355 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7323 2.3480 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0179 1.9355 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0870 2.3051 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0998 -0.6585 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.1965 0.9970 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.9021 -1.3380 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.7323 3.0792 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.1118 0.7266 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.6286 -1.0253 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2160 -1.7400 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4176 -1.5308 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6242 -1.7577 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0367 -1.0429 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.8351 -1.2520 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9921 -0.6662 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1118 -1.5085 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.6646 -1.4810 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.5891 -2.1708 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.5884 -0.3219 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.4902 -2.3963 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2797 -2.6366 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7200 -1.9386 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4546 -1.5625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6651 -1.3221 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.2246 -2.0200 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7099 -1.6993 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4672 -3.0792 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8693 -2.7466 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0318 -2.5232 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0640 -1.9320 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.6086 0.3004 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0871 0.4984 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.1301 0.5479 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 14 17 1 0 0 0 0 8 18 1 0 0 0 0 1 19 1 0 0 0 0 3 20 1 0 0 0 0 15 21 1 0 0 0 0 13 22 1 0 0 0 0 23 24 1 1 0 0 0 24 25 1 1 0 0 0 26 25 1 1 0 0 0 26 27 1 0 0 0 0 27 28 1 0 0 0 0 28 23 1 0 0 0 0 28 29 1 0 0 0 0 23 30 1 0 0 0 0 24 31 1 0 0 0 0 25 32 1 0 0 0 0 33 29 1 0 0 0 0 26 20 1 0 0 0 0 34 35 1 1 0 0 0 35 36 1 1 0 0 0 37 36 1 1 0 0 0 37 38 1 0 0 0 0 38 39 1 0 0 0 0 39 34 1 0 0 0 0 39 40 1 0 0 0 0 34 41 1 0 0 0 0 35 42 1 0 0 0 0 36 43 1 0 0 0 0 37 18 1 0 0 0 0 44 40 1 0 0 0 0 33 45 1 0 0 0 0 45 46 2 0 0 0 0 45 47 1 0 0 0 0 S SKP 8 ID FL7AAGGL0067 KNApSAcK_ID C00014818 NAME Delphinidin 3-glucoside-5-(6-acetylglucoside) CAS_RN 202661-55-0 FORMULA C29H33O18 EXACTMASS 669.166689252 AVERAGEMASS 669.56152 SMILES C(C5O)(C(O)C(OC5CO)Oc(c3c(c4)cc(c(O)c4O)O)cc(c1[o+1]3)c(OC(O2)C(O)C(O)C(C2COC(C)=O)O)cc(c1)O)O M END