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
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-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
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-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
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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
