Mol:FL7AAGGL0027
From Metabolomics.JP
Copyright: ARM project http://www.metabolome.jp/
83 90 0 0 0 0 0 0 0 0999 V2000
-2.7333 2.2552 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7333 1.6128 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1770 1.2916 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6207 1.6128 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6207 2.2552 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1770 2.5764 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0644 1.2916 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5081 1.6128 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5081 2.2552 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0644 2.5764 0.0000 O 0 3 0 0 0 0 0 0 0 0 0 0
0.0480 2.5762 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6150 2.2489 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1820 2.5762 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1820 3.2309 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6150 3.5583 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0480 3.2309 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2894 2.5762 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.7488 3.5582 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.1770 0.6495 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.0920 0.8921 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.3865 -0.4220 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0
-0.1205 -0.0343 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
0.0891 -0.6323 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.1640 -1.3304 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
0.3865 -1.6483 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
0.2119 -1.0370 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0
0.5614 -0.0171 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.7133 -1.0809 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.6909 -2.6008 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.6886 -2.1817 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2310 0.0803 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
1.5345 -0.5116 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
2.1433 -0.3905 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
2.6939 -0.4815 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
2.3649 -0.0115 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0
1.8202 -0.1867 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.9125 -0.4329 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.3730 -0.9960 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3.0144 -0.7504 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.6150 4.2128 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.3263 -2.8158 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.3357 0.3753 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.9646 -0.1146 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.4301 0.0932 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.9143 0.0988 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.2891 0.4736 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.7567 0.2269 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0
-4.9266 0.4271 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.3149 -0.5758 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.1238 -0.4209 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.2216 0.7289 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6642 -3.4010 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3364 -3.9687 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.2310 -3.4010 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5550 -3.9623 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1819 -3.9623 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4944 -3.4211 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1194 -3.4211 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4319 -3.9623 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1194 -4.5036 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4944 -4.5036 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0561 -3.9623 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.9981 0.0438 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0441 1.3912 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.2816 1.8025 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9358 2.4015 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2157 2.8863 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9271 3.3863 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.7918 2.8863 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.9718 1.8025 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
4.1976 0.7057 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.7095 0.2761 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
4.2870 1.2126 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.8467 1.4163 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.9451 1.9744 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.5008 2.1767 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.6034 2.7590 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.1505 3.1391 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5947 2.9369 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4920 2.3546 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.2531 3.7215 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3.4450 0.6398 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.7488 2.2490 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
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2 3 2 0 0 0 0
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6 1 2 0 0 0 0
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13 14 2 0 0 0 0
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15 16 2 0 0 0 0
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1 17 1 0 0 0 0
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21 22 1 0 0 0 0
22 23 1 1 0 0 0
23 24 1 1 0 0 0
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26 21 1 0 0 0 0
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24 30 1 0 0 0 0
31 32 1 1 0 0 0
32 33 1 1 0 0 0
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45 19 1 0 0 0 0
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54 55 2 0 0 0 0
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56 57 2 0 0 0 0
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58 59 2 0 0 0 0
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60 61 2 0 0 0 0
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35 63 1 0 0 0 0
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78 81 1 0 0 0 0
71 82 1 0 0 0 0
82 63 1 0 0 0 0
13 83 1 0 0 0 0
M STY 1 1 SUP
M SLB 1 1 1
M SAL 1 3 67 68 69
M SBL 1 1 73
M SMT 1 COOH
M SVB 1 73 -4.2157 2.8863
S SKP 8
ID FL7AAGGL0027
KNApSAcK_ID C00006892
NAME Delphinidin 3-(6'',6'''-di-p-coumarylsophoroside)-5-(6-malonylglucoside)
CAS_RN 176260-02-9
FORMULA C54H55O29
EXACTMASS 1167.282900798
AVERAGEMASS 1167.9971
SMILES [C@H]([C@@H](O)1)(Oc(c8)c(c3)c(cc8O)[o+1]c(c(O[C@H](O6)C(C([C@@H](O)[C@@H](COC(=O)C=Cc(c7)ccc(O)c7)6)O)O[C@H]([C@H](O)4)OC(COC(=O)C=Cc(c5)ccc(O)c5)[C@H]([C@H]4O)O)3)c(c2)cc(c(O)c2O)O)OC([C@H](O)[C@@H]1O)COC(CC(O)=O)=O
M END
