Mol:FL7AACGL0097
From Metabolomics.JP
Copyright: ARM project http://www.metabolome.jp/
90 97 0 0 0 0 0 0 0 0999 V2000
-1.0719 0.9337 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5146 1.2555 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5146 1.8990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0719 2.2207 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6292 1.8990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6292 1.2555 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0427 0.9337 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6000 1.2555 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6000 1.8990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0427 2.2207 0.0000 O 0 3 0 0 0 0 0 0 0 0 0 0
1.2126 2.2527 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7752 1.9278 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3379 2.2527 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3379 2.9023 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7752 3.2272 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2126 2.9023 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8841 3.2177 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.0719 0.4211 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.2107 2.2347 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.9321 1.7079 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2333 1.2695 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6257 1.8277 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8186 1.9984 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5174 2.4369 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.1250 1.8788 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3417 1.3357 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.7356 1.2695 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.2346 1.1839 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.6504 2.4042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.4842 2.1808 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.1736 1.7827 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.7320 1.7827 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.1736 0.9775 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.6825 0.6939 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.6825 0.0097 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.2394 -0.3119 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.2394 -0.9549 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.6825 -1.2765 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.1256 -0.9549 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.1256 -0.3119 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.6825 -1.7400 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.6099 -1.2527 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.0249 -1.2527 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.6550 -1.3705 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-7.2771 -1.3705 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
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1.4516 0.4911 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2488 0.2787 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.8265 -0.3104 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5472 0.0912 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7500 0.3037 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0624 2.2345 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3417 1.8330 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1389 1.6205 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
4.7166 1.0315 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.4373 1.4330 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6401 1.6456 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7933 1.9897 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3.5807 2.2345 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
5.0927 1.9069 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
5.6809 1.0111 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
5.3144 1.0315 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.6409 0.4660 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
6.1016 0.0054 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.6831 0.0054 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
6.1016 -0.6180 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.5896 -0.9136 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.5896 -1.4754 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0497 -1.7872 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0497 -2.4106 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.5896 -2.7224 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.1295 -2.4106 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.1295 -1.7872 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
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7.2771 -2.6932 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5810 -2.6812 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
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S SKP 8
ID FL7AACGL0097
KNApSAcK_ID C00011096
NAME Cyanidin 3-O-[6-O-(malonyl)-beta-D-glucopyranoside]-7,3'-di-O-[6-O-(sinapyl)-beta-D-glucopyranoside]
CAS_RN 190279-21-1
FORMULA C58H63O32
EXACTMASS 1271.33024492
AVERAGEMASS 1272.10162
SMILES O(c(c5)c(c(c6)ccc(c6OC(O7)C(O)C(O)C(O)C(COC(=O)C=Cc(c8)cc(OC)c(c(OC)8)O)7)O)[o+1]c(c45)cc(cc(O)4)OC(O2)C(O)C(O)C(C(COC(C=Cc(c3)cc(c(c(OC)3)O)OC)=O)2)O)C(O1)C(C(O)C(O)C1COC(CC(O)=O)=O)O
M END
