Mol:FL7AAAGL0051
From Metabolomics.JP
Copyright: ARM project http://www.metabolome.jp/ 88 96 0 0 0 0 0 0 0 0999 V2000 0.0666 2.5038 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7259 2.8844 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7259 3.6458 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0666 4.0264 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5928 3.6458 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5928 2.8844 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2877 3.9701 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.2850 2.4848 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9327 2.8587 0.0000 O 0 3 0 0 0 0 0 0 0 0 0 0 -2.5803 2.4848 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5803 1.7369 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9327 1.3630 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2850 1.7369 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2280 2.8587 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8757 2.4848 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8757 1.7369 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2280 1.3630 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3581 2.7633 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.2280 0.7371 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.8874 0.0528 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2527 -0.4743 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5766 -0.0014 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7540 0.0610 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3886 0.5882 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.0648 0.1153 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2218 0.7014 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7223 0.9904 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.2889 -0.3487 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.7617 -0.3379 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.5766 -0.5987 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.6834 1.3896 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.0054 -1.1765 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2132 -0.9461 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2262 -0.1212 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8169 0.5952 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6092 0.3648 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.5963 -0.4601 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6073 0.2361 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.1774 0.5374 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5899 -0.1770 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3880 0.0320 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1812 -0.1948 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7688 0.5198 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9707 0.3108 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.1027 -0.0465 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.5227 -0.4705 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.6759 -0.0622 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.3980 0.1565 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9845 0.4952 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7468 -1.6244 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.4027 -1.2743 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.3429 -0.4601 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6909 -1.0628 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.3835 -1.0628 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3835 -0.4652 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.8886 -1.3544 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8886 -2.0673 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5124 -2.4274 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2352 -2.2338 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7642 -2.7629 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5706 -3.4856 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8479 -3.6792 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3188 -3.1502 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8479 -4.2777 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.9203 -3.8353 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.5830 0.1497 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2370 -0.4496 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.3067 0.3436 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5042 1.0808 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0050 1.3699 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6548 1.1958 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1305 1.6715 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9564 2.3213 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3066 2.4954 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8309 2.0197 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2889 2.6538 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.1618 3.0355 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.2234 3.7054 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6359 2.9910 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4340 3.2000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2272 2.9732 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8148 3.6878 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.0167 3.4788 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5711 2.6883 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.1187 3.1296 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7282 3.4195 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8782 3.9955 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1604 4.2777 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 1 1 0 0 0 0 3 7 1 0 0 0 0 6 8 1 0 0 0 0 8 9 2 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 13 8 1 0 0 0 0 10 14 1 0 0 0 0 14 15 2 0 0 0 0 15 16 1 0 0 0 0 16 17 2 0 0 0 0 17 11 1 0 0 0 0 15 18 1 0 0 0 0 17 19 1 0 0 0 0 20 21 1 1 0 0 0 21 22 1 1 0 0 0 23 22 1 1 0 0 0 23 24 1 0 0 0 0 24 25 1 0 0 0 0 25 20 1 0 0 0 0 19 23 1 0 0 0 0 25 26 1 0 0 0 0 26 27 1 0 0 0 0 20 28 1 0 0 0 0 21 29 1 0 0 0 0 22 30 1 0 0 0 0 13 31 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 37 1 0 0 0 0 37 32 1 0 0 0 0 31 35 1 0 0 0 0 34 38 1 0 0 0 0 39 40 1 1 0 0 0 40 41 1 1 0 0 0 42 41 1 1 0 0 0 42 43 1 0 0 0 0 43 44 1 0 0 0 0 44 39 1 0 0 0 0 38 39 1 0 0 0 0 40 45 1 0 0 0 0 41 46 1 0 0 0 0 42 47 1 0 0 0 0 43 48 1 0 0 0 0 48 49 1 0 0 0 0 32 50 1 0 0 0 0 33 51 1 0 0 0 0 37 52 1 0 0 0 0 52 53 1 0 0 0 0 53 54 1 0 0 0 0 54 55 2 0 0 0 0 54 56 1 0 0 0 0 56 57 2 0 0 0 0 57 58 1 0 0 0 0 58 59 2 0 0 0 0 59 60 1 0 0 0 0 60 61 2 0 0 0 0 61 62 1 0 0 0 0 62 63 2 0 0 0 0 63 58 1 0 0 0 0 62 64 1 0 0 0 0 61 65 1 0 0 0 0 49 66 1 0 0 0 0 66 67 2 0 0 0 0 66 68 1 0 0 0 0 68 69 2 0 0 0 0 69 70 1 0 0 0 0 70 71 2 0 0 0 0 71 72 1 0 0 0 0 72 73 2 0 0 0 0 73 74 1 0 0 0 0 74 75 2 0 0 0 0 75 70 1 0 0 0 0 73 76 1 0 0 0 0 74 77 1 0 0 0 0 78 79 1 1 0 0 0 79 80 1 1 0 0 0 81 80 1 1 0 0 0 81 82 1 0 0 0 0 82 83 1 0 0 0 0 83 78 1 0 0 0 0 77 81 1 0 0 0 0 80 84 1 0 0 0 0 79 85 1 0 0 0 0 78 86 1 0 0 0 0 83 87 1 0 0 0 0 87 88 1 0 0 0 0 S SKP 8 ID FL7AAAGL0051 KNApSAcK_ID C00011088 NAME Pelargonidin 3-O-[2-O-(6-O-(trans-3-O-(beta-D-glucopyranosyl)caffeyl)-beta-D-glucopyranosyl)-6-O-(trans-caffeyl)-beta-D-glucopyranoside]-5-O-[beta-D-glucopyranoside] CAS_RN 140635-53-6 FORMULA C57H63O31 EXACTMASS 1243.335330298 AVERAGEMASS 1244.09152 SMILES C(C(Oc(c9)c([o+1]c(c97)cc(cc7OC(C8O)OC(CO)C(O)C8O)O)c(c6)ccc(O)c6)1)(OC(O3)C(C(O)C(C3COC(=O)C=Cc(c4)cc(OC(C5O)OC(C(C5O)O)CO)c(O)c4)O)O)C(C(O)C(COC(=O)C=Cc(c2)cc(O)c(O)c2)O1)O M END