Mol:FL7AACGL0111
From Metabolomics.JP
<pre>
Copyright: ARM project http://www.metabolome.jp/
77 84 0 0 0 0 0 0 0 0999 V2000
-1.5074 2.9778 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
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1.3505 2.9778 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6360 3.3903 0.0000 O 0 3 0 0 0 0 0 0 0 0 0 0
2.1271 3.4261 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8415 3.0136 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5560 3.4261 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
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2.1271 4.2511 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1962 4.6207 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
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-2.0873 3.3126 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
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-3.3049 1.0754 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8923 0.3607 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
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-2.9645 -2.8005 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
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63 67 1 0 0 0 0
S SKP 8
ID FL7AACGL0111
KNApSAcK_ID C00014771
NAME Cyanidin 3-[2-(6-p-coumarylglucosyl)-6-caffeoylglucoside]-5-glucoside
CAS_RN 611232-15-6
FORMULA C51H53O26
EXACTMASS 1081.282506868
AVERAGEMASS 1081.95092
SMILES O(C(O8)C(C(O)C(C8CO)O)O)c(c71)cc(O)cc([o+1]c(c(c7)OC(O3)C(OC(O5)C(O)C(O)C(O)C5COC(=O)C=Cc(c6)ccc(c6)O)C(C(O)C3COC(=O)C=Cc(c4)cc(O)c(c4)O)O)c(c2)ccc(O)c2O)1
M END
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