Mol:FL7AACGL0076
From Metabolomics.JP
(Difference between revisions)
Revision as of 09:00, 7 October 2008
<pre>
Copyright: ARM project http://www.metabolome.jp/
82 89 0 0 0 0 0 0 0 0999 V2000
-2.6129 2.1286 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6129 1.4863 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
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1.3514 -0.0462 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
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2.8143 -0.6081 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
2.4853 -0.1381 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0
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5.3956 2.8615 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
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7 8 2 0 0 0 0
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15 16 2 0 0 0 0
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61 62 2 0 0 0 0
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77 78 2 0 0 0 0
77 79 1 0 0 0 0
79 80 1 0 0 0 0
80 81 1 0 0 0 0
80 82 2 0 0 0 0
M STY 1 1 SUP
M SLB 1 1 1
M SAL 1 3 80 82 81
M SBL 1 1 87
M SMT 1 COOH
M SVB 1 87 -4.1026 2.7589
S SKP 8
ID FL7AACGL0076
KNApSAcK_ID C00006852
NAME Cyanidin 3-(6'',6'''-di-p-coumarylsophoroside)-5-(6-malonylglucoside)
CAS_RN 176260-03-0
FORMULA C54H55O28
EXACTMASS 1151.287986176
AVERAGEMASS 1151.9977
SMILES [C@@H]([C@H]8O)([C@@H](OC(COC(=O)CC(O)=O)[C@H](O)8)Oc(c1)c(c3)c([o+1]c(c(O[C@@H](C(O[C@@H](O6)[C@H](O)[C@@H]([C@@H](C(COC(=O)C=Cc(c7)ccc(c7)O)6)O)O)5)O[C@@H]([C@H](O)C5O)COC(=O)C=Cc(c4)ccc(O)c4)3)c(c2)cc(c(c2)O)O)cc1O)O
M END
</pre>
