Mol:FL7AAAGL0033
From Metabolomics.JP
Copyright: ARM project http://www.metabolome.jp/
56 61 0 0 0 0 0 0 0 0999 V2000
-1.4431 1.2521 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4431 0.6097 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8868 0.2885 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3305 0.6097 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3305 1.2521 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8868 1.5732 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2258 0.2885 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7821 0.6097 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7821 1.2521 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2258 1.5732 0.0000 O 0 3 0 0 0 0 0 0 0 0 0 0
1.3382 1.5731 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9052 1.2458 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4722 1.5731 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4722 2.2278 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9052 2.5551 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3382 2.2278 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9992 1.5731 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3.0390 2.5551 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.8868 -0.3536 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.1982 -0.1110 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
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2.0548 -0.3320 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
2.6333 -0.1666 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
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2.9376 0.0238 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0
1.7970 0.0394 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
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2.8585 -2.0542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3692 -2.0542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
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1.5016 -1.5533 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2124 -2.0542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
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2.0800 -2.5551 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
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-3.2419 0.8312 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7517 0.6457 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1464 1.3728 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
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14 18 1 0 0 0 0
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54 56 2 0 0 0 0
S SKP 8
ID FL7AAAGL0033
KNApSAcK_ID C00006772
NAME Pelargonidin 3-(6''-p-coumarylglucoside)-5-(6'''-acetylglucoside)
CAS_RN 168647-44-7
FORMULA C38H39O18
EXACTMASS 783.213639444
AVERAGEMASS 783.70546
SMILES O(c(c3c(c6)ccc(O)c6)cc(c4O[C@H](O5)[C@H]([C@@H](O)[C@H](C5COC(C)=O)O)O)c(cc(c4)O)[o+1]3)[C@H](O1)C(O)C([C@@H](O)[C@H]1COC(C=Cc(c2)ccc(O)c2)=O)O
M END
