Mol:FL7AACGL0114
From Metabolomics.JP
Copyright: ARM project http://www.metabolome.jp/
86 93 0 0 0 0 0 0 0 0999 V2000
0.2822 2.5150 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2822 1.6900 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9967 1.2775 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7112 1.6900 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7112 2.5150 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9967 2.9275 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4257 1.2775 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1401 1.6900 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1401 2.5150 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4257 2.9275 0.0000 O 0 3 0 0 0 0 0 0 0 0 0 0
3.9167 2.9633 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6311 2.5508 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.3456 2.9633 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.3456 3.7883 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6311 4.2008 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9167 3.7883 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.9858 4.1579 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
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6.7005 -0.2829 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.4687 0.0186 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
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7.7233 1.5901 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.9551 1.2886 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
7.0429 0.4679 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.4402 0.4000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.1063 -0.8327 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
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2.5308 -0.9629 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3556 -0.9905 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
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4.2123 0.3512 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3875 0.3790 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3.1428 -0.4093 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5626 -0.2327 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6855 -1.6285 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.8985 -1.2344 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
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0.2786 -1.9869 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3558 -1.4612 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.0510 -1.7004 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
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0.5547 -0.3624 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
6.0557 -0.1013 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
5.2752 -0.3649 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6566 0.1794 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
5.1131 -1.1727 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.7316 -1.7169 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.5696 -2.5247 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.7879 -2.7886 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6257 -3.5975 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.2451 -4.1425 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.0267 -3.8786 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.1890 -3.0697 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0830 -4.9503 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
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-2.2223 2.6674 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
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-3.3865 4.2368 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
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-4.6223 3.5232 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
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S SKP 8
ID FL7AACGL0114
KNApSAcK_ID C00014774
NAME Cyanidin 3-(6-malonylglucoside)-7,3'-di-(6-feruloylglucoside)
CAS_RN 799854-19-6
FORMULA C56H59O30
EXACTMASS 1211.3091155480001
AVERAGEMASS 1212.0496600000001
SMILES c(c1)(C=CC(=O)OCC(C(O)8)OC(C(O)C8O)Oc(c2)c(O)ccc2c(c6OC(C7O)OC(C(C(O)7)O)COC(=O)CC(O)=O)[o+1]c(c3)c(c6)c(O)cc3OC(C(O)5)OC(C(C5O)O)COC(=O)C=Cc(c4)cc(OC)c(O)c4)ccc(O)c(OC)1
M END
