Mol:FL7AACGL0117
From Metabolomics.JP
Copyright: ARM project http://www.metabolome.jp/ 46 50 0 0 0 0 0 0 0 0999 V2000 -1.5683 0.9336 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5683 0.1086 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8539 -0.3039 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1394 0.1086 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1394 0.9336 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8539 1.3461 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5751 -0.3038 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2895 0.1086 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2895 0.9336 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5751 1.3461 0.0000 O 0 3 0 0 0 0 0 0 0 0 0 0 2.0661 1.3820 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7805 0.9695 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4950 1.3820 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4950 2.2070 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7805 2.6195 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0661 2.2070 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1352 2.5766 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.1480 -0.3870 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.1483 1.2685 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8539 -1.0665 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.1399 1.0096 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7755 -1.9472 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5215 -2.3001 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0590 -1.6739 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8406 -1.4090 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0946 -1.0559 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.5570 -1.6821 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0946 -1.2897 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5424 -1.3349 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.6531 -2.6195 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0051 -2.3424 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.2821 -2.2977 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.4860 -1.2387 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0380 -1.9318 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2512 -1.6828 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4473 -1.8694 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8953 -1.1763 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.6821 -1.4253 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8720 -2.2693 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.5900 -1.6491 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.1399 -1.6615 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.8425 -0.9282 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2405 -0.7244 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.8050 0.1062 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.2709 -0.1674 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7939 0.1410 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 13 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 27 28 1 0 0 0 0 28 29 1 0 0 0 0 22 30 1 0 0 0 0 23 31 1 0 0 0 0 24 32 1 0 0 0 0 25 18 1 0 0 0 0 33 34 1 1 0 0 0 34 35 1 1 0 0 0 36 35 1 1 0 0 0 36 37 1 0 0 0 0 37 38 1 0 0 0 0 38 33 1 0 0 0 0 35 39 1 0 0 0 0 34 40 1 0 0 0 0 33 41 1 0 0 0 0 38 42 1 0 0 0 0 42 43 1 0 0 0 0 43 45 1 0 0 0 0 44 45 2 0 0 0 0 45 46 1 0 0 0 0 36 20 1 0 0 0 0 S SKP 8 ID FL7AACGL0117 KNApSAcK_ID C00014778 NAME Cyanidin 3-glucoside-5-(6-acetylglucoside) CAS_RN 202661-54-9 FORMULA C29H33O17 EXACTMASS 653.1717746300001 AVERAGEMASS 653.56212 SMILES OCC(C(O)1)OC(Oc(c(c(c5)ccc(O)c5O)4)cc(c([o+1]4)2)c(OC(O3)C(O)C(O)C(C3COC(C)=O)O)cc(O)c2)C(O)C1O M END