Mol:FL7AAAGL0064
From Metabolomics.JP
<pre>
Copyright: ARM project http://www.metabolome.jp/
77 84 0 0 0 0 0 0 0 0999 V2000
-1.3659 3.3430 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3659 2.5180 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6514 2.1055 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0631 2.5180 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0631 3.3430 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6514 3.7555 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7776 2.1055 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4920 2.5180 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4920 3.3430 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7776 3.7555 0.0000 O 0 3 0 0 0 0 0 0 0 0 0 0
2.2686 3.7913 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9830 3.3788 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6975 3.7913 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6975 4.6163 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9830 5.0288 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2686 4.6163 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3377 4.9859 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.9458 3.6778 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.6514 1.3428 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.1422 2.1426 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.1139 1.3750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7013 0.6603 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9029 0.8695 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1095 0.6426 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5220 1.3574 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.3204 1.1483 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4774 1.7341 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9573 2.0112 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.5971 0.8918 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.1500 0.9193 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.0744 0.2295 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.9660 0.0475 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7911 0.0304 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0256 0.8217 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6305 1.3831 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8054 1.4002 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.5709 0.6089 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9884 0.7780 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5029 0.5109 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.1292 -0.6161 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.3372 -0.2193 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.4842 0.3437 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.1959 -0.3964 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6216 -1.1337 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.6280 -0.3964 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0399 -1.1099 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8638 -1.1099 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2763 -0.3954 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1013 -0.3954 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5138 -1.1099 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1013 -1.8244 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2763 -1.8244 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
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1.7859 -2.1020 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
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2.6240 -1.0923 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0733 -0.4000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2690 -0.5851 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.2351 -1.4098 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6290 -1.3883 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2235 -1.7659 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.1064 -2.7056 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.2110 -2.2700 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3.1856 -1.4437 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.9032 -3.1190 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2588 -3.7350 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.0793 -3.1190 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3326 -3.8325 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1565 -3.8325 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5690 -3.1180 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3940 -3.1180 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8065 -3.8325 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3940 -4.5469 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5690 -4.5469 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6304 -3.8325 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.8759 -5.0288 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.6242 -5.0288 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
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5 6 1 0 0 0 0
6 1 2 0 0 0 0
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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
1 18 1 0 0 0 0
3 19 1 0 0 0 0
8 20 1 0 0 0 0
21 22 1 1 0 0 0
22 23 1 1 0 0 0
24 23 1 1 0 0 0
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27 28 1 0 0 0 0
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23 31 1 0 0 0 0
24 19 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
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38 39 1 0 0 0 0
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35 20 1 0 0 0 0
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49 50 2 0 0 0 0
50 51 1 0 0 0 0
51 52 2 0 0 0 0
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57 58 1 0 0 0 0
58 59 1 0 0 0 0
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60 61 1 0 0 0 0
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43 39 1 0 0 0 0
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67 68 2 0 0 0 0
68 69 1 0 0 0 0
69 70 2 0 0 0 0
70 71 1 0 0 0 0
71 72 2 0 0 0 0
72 73 1 0 0 0 0
73 74 2 0 0 0 0
74 69 1 0 0 0 0
72 75 1 0 0 0 0
61 65 1 0 0 0 0
73 76 1 0 0 0 0
76 77 1 0 0 0 0
S SKP 8
ID FL7AAAGL0064
KNApSAcK_ID C00014840
NAME Pelargonidin 3-O-[2-O-(6-(E)-feruloyl-beta-D-glucopyranosyl)-6-O-(E)-p-coumaroyl-beta-D-glucopyranoside]-5-O-(beta-D-glucopyranoside);Pelargonidin 3-(2-(6-ferulylglucosyl)-6-p-coumarylglucoside)-5-glucoside
CAS_RN 448963-08-4
FORMULA C52H55O25
EXACTMASS 1079.3032423099999
AVERAGEMASS 1079.9780999999998
SMILES C(C(C4O)OC(Oc(c8)c([o+1]c(c86)cc(cc6OC(C(O)7)OC(C(C7O)O)CO)O)c(c5)ccc(c5)O)C(C4O)OC(C(O)3)OC(C(O)C3O)COC(C=Cc(c2)ccc(O)c2OC)=O)OC(C=Cc(c1)ccc(O)c1)=O
M END
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