Mol:FL7AACGL0050
From Metabolomics.JP
Copyright: ARM project http://www.metabolome.jp/
55 60 0 0 0 0 0 0 0 0999 V2000
-2.0001 0.8204 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0001 0.1780 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4438 -0.1431 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8875 0.1780 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
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-1.4438 1.1416 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3312 -0.1431 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2251 0.1780 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2251 0.8204 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3312 1.1416 0.0000 O 0 3 0 0 0 0 0 0 0 0 0 0
0.7812 1.1415 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3482 0.8141 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9151 1.1415 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9151 1.7961 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3482 2.1235 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7812 1.7961 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5562 1.1415 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
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-3.6026 -1.0595 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
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-2.6969 -1.3416 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1812 -1.3360 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
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3.5413 -2.5112 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8103 -2.6225 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
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1.7586 -2.0224 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4278 -1.4494 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
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0.4353 -2.0224 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
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1.4278 -2.5954 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2261 -2.0224 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
4.1164 -2.7780 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.2569 -0.7983 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
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15 21 1 0 0 0 0
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49 55 1 0 0 0 0
S SKP 8
ID FL7AACGL0050
KNApSAcK_ID C00006821
NAME Cyanidin 3-(6''-caffeylglucoside)-5-glucoside
CAS_RN 68341-44-6
FORMULA C36H37O19
EXACTMASS 773.192904002
AVERAGEMASS 773.66758
SMILES c(c6)(ccc(c(O)6)O)c([o+1]3)c(OC(C4O)OC(COC(C=Cc(c5)ccc(c(O)5)O)=O)C(C4O)O)cc(c13)c(OC(O2)C(O)C(O)C(O)C2CO)cc(O)c1
M END
