Mol:FL7AAGGL0074
From Metabolomics.JP
Copyright: ARM project http://www.metabolome.jp/ 81 89 0 0 0 0 0 0 0 0999 V2000 -2.4882 0.6022 -2.5960 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.2026 1.0148 -2.5960 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2027 1.8397 -2.5960 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9172 0.6023 -2.5960 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5698 2.3689 -2.5960 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9171 2.2523 -2.5960 O 0 3 0 0 0 6 0 0 0 0 0 0 -4.6317 1.0148 -2.5960 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7951 2.0854 -2.5960 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7116 3.1817 -2.5960 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6317 1.8397 -2.5960 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3462 0.6022 -2.5960 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1622 2.6146 -2.5960 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0787 3.7109 -2.5960 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3461 2.2522 -2.5960 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0606 1.0147 -2.5960 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3461 -0.2228 -2.5960 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.3039 3.4273 -2.5960 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3873 2.3311 -2.5960 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.0787 4.5359 -2.5960 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.0606 1.8398 -2.5960 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6710 3.9565 -2.5960 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.7751 2.2523 -2.5960 O 0 0 0 0 0 0 0 0 0 0 0 0 6.0610 -1.4530 -2.5960 O 0 0 0 0 0 0 0 0 0 0 0 0 6.0606 -2.3025 -2.5960 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3458 -2.7276 -2.5960 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7751 -2.7270 -2.5960 O 0 0 0 0 0 0 0 0 0 0 0 0 5.3454 -3.5773 -2.5960 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6306 -4.0023 -2.5960 O 0 0 0 0 0 0 0 0 0 0 0 0 6.0599 -4.0017 -2.5960 O 0 0 0 0 0 0 0 0 0 0 0 0 0.2719 -3.2625 -2.5960 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.4426 -2.8380 -2.5960 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1570 -3.2624 -2.5960 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4425 -1.9891 -2.5960 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8715 -2.8379 -2.5960 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1570 -1.5647 -2.5960 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8715 -1.9891 -2.5960 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5860 -3.2625 -2.5960 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.1570 -0.7157 -2.5960 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.5860 -1.5647 -2.5960 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3004 -2.8380 -2.5960 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3004 -1.9890 -2.5960 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5859 -0.7157 -2.5960 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.0149 -3.2625 -2.5960 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7294 -2.8380 -2.5960 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0149 -4.1114 -2.5960 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4439 -3.2625 -2.5960 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7294 -4.5359 -2.5960 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4439 -4.1114 -2.5960 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.1583 -2.8380 -2.5960 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.1583 -4.5359 -2.5960 O 0 0 0 0 0 0 0 0 0 0 0 0 1.8931 -0.6802 -2.5960 O 0 0 0 0 0 0 0 0 0 0 0 0 1.2947 0.3250 1.0460 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5704 0.9076 2.5960 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9567 0.2383 2.5960 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2139 0.4506 2.5960 O 0 0 0 0 0 0 0 0 0 0 0 0 0.5338 0.2383 2.5960 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9203 0.9076 2.5960 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1773 0.6952 2.5960 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3313 0.8889 2.1664 O 0 0 0 0 0 0 0 0 0 0 0 0 0.4832 1.2252 2.5960 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7142 0.6948 2.5960 O 0 0 0 0 0 0 0 0 0 0 0 0 5.5057 -0.8781 1.0460 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6405 -0.2956 2.5960 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2542 -0.9648 2.5960 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9971 -0.7525 2.5960 O 0 0 0 0 0 0 0 0 0 0 0 0 4.7447 -0.9648 2.5960 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1313 -0.2956 2.5960 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3882 -0.5079 2.5960 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8797 -0.3143 2.1664 O 0 0 0 0 0 0 0 0 0 0 0 0 4.6941 0.0221 2.5960 O 0 0 0 0 0 0 0 0 0 0 0 0 5.9251 -0.5083 2.5960 O 0 0 0 0 0 0 0 0 0 0 0 0 4.0447 -3.4133 1.0460 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1796 -2.8307 2.5960 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7933 -3.5000 2.5960 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5361 -3.2877 2.5960 O 0 0 0 0 0 0 0 0 0 0 0 0 3.2838 -3.5000 2.5960 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6703 -2.8307 2.5960 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9273 -3.0430 2.5960 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4187 -2.8494 2.1664 O 0 0 0 0 0 0 0 0 0 0 0 0 3.2332 -2.5131 2.5960 O 0 0 0 0 0 0 0 0 0 0 0 0 4.4642 -3.0434 2.5960 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 2 4 2 0 3 5 1 0 3 6 2 0 4 7 1 0 5 8 2 0 5 9 1 0 6 10 1 0 7 10 2 0 7 11 1 0 8 12 1 0 9 13 2 0 10 14 1 0 11 15 2 0 11 16 1 0 12 17 2 0 12 18 1 0 13 17 1 0 13 19 1 0 14 20 2 0 15 20 1 0 17 21 1 0 20 22 1 0 23 24 1 0 24 25 1 0 24 26 2 0 25 27 1 0 27 28 1 0 27 29 2 0 30 31 1 0 31 32 2 0 31 33 1 0 32 34 1 0 33 35 2 0 34 36 2 0 34 37 1 0 35 36 1 0 35 38 1 0 36 39 1 0 37 40 1 0 39 41 1 0 39 42 2 0 40 41 2 0 40 43 1 0 43 44 1 0 43 45 2 0 44 46 2 0 45 47 1 0 46 48 1 0 46 49 1 0 47 48 2 0 48 50 1 0 53 54 1 0 54 55 1 1 55 56 1 1 57 56 1 1 57 58 1 0 58 53 1 0 53 59 1 0 58 60 1 0 56 52 1 0 57 61 1 0 51 52 1 0 63 64 1 0 64 65 1 1 65 66 1 1 67 66 1 1 67 68 1 0 68 63 1 0 63 69 1 0 68 70 1 0 66 62 1 0 67 71 1 0 51 64 1 0 1 54 1 0 23 62 1 0 73 74 1 0 74 75 1 1 75 76 1 1 77 76 1 1 77 78 1 0 78 73 1 0 73 79 1 0 78 80 1 0 76 72 1 0 77 81 1 0 30 74 1 0 28 72 1 0 M CHG 1 6 1 S SKP 9 AUTODRAW FALSE ID FL7AAGGL0074 KNApSAcK_ID NAME Eichhornia anthocyanin B CAS_RN 738599-75-2 FORMULA C51H51O30 EXACTMASS 1143.246515292 AVERAGEMASS 1143.93264 SMILES Oc(c9)c(O)cc(c9)C(O8)=CC(=O)c(c81)c(cc(OC(C(O)2)OC(COC(CC(=O)OCC(C7O)OC(C(C(O)7)O)OCC(O3)C(O)C(C(C3Oc(c5)c(c(c6)cc(O)c(O)c(O)6)[o+1]c(c54)cc(cc4O)O)O)O)=O)C(C2O)O)c1)O M END