Mol:FL7AAAGL0040
From Metabolomics.JP
Copyright: ARM project http://www.metabolome.jp/
60 65 0 0 0 0 0 0 0 0999 V2000
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1.0548 0.1335 0.0082 C 0 0 0 0 0 0 0 0 0 0 0 0
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1.6218 1.1155 0.0082 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0548 0.7882 0.0082 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2826 0.1335 0.0082 O 0 0 0 0 0 0 0 0 0 0 0 0
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-4.1984 1.3402 0.2526 O 0 0 0 0 0 0 0 0 0 0 0 0
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2.2862 -3.4595 0.0082 O 0 0 0 0 0 0 0 0 0 0 0 0
4.5369 -3.4873 0.0082 O 0 0 0 0 0 0 0 0 0 0 0 0
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55 60 2 0 0 0 0
S SKP 8
ID FL7AAAGL0040
KNApSAcK_ID C00006779
NAME Pelargonidin 3-(6''-malonylglucoside)-7-(6'''-caffeylglucoside)
CAS_RN 165070-67-7
FORMULA C39H39O21
EXACTMASS 843.19838331
AVERAGEMASS 843.7143599999999
SMILES C(C(=O)OCC(O2)C(O)C(C(C2Oc(c3)cc(c(c5)c3[o+1]c(c5OC(C6O)OC(COC(=O)CC(O)=O)C(O)C6O)c(c4)ccc(O)c4)O)O)O)=Cc(c1)ccc(O)c1O
M END
