Mol:FL7AAAGL0033
From Metabolomics.JP
(Difference between revisions)
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| − | 56 61 0 0 0 0 0 0 0 0999 V2000 | + | 56 61 0 0 0 0 0 0 0 0999 V2000 |
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| − | 43 44 2 0 0 0 0 | + | 43 44 2 0 0 0 0 |
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| − | 45 46 2 0 0 0 0 | + | 45 46 2 0 0 0 0 |
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| − | 47 48 2 0 0 0 0 | + | 47 48 2 0 0 0 0 |
| − | 48 49 1 0 0 0 0 | + | 48 49 1 0 0 0 0 |
| − | 49 50 2 0 0 0 0 | + | 49 50 2 0 0 0 0 |
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| − | 40 53 1 0 0 0 0 | + | 40 53 1 0 0 0 0 |
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| − | 54 55 1 0 0 0 0 | + | 54 55 1 0 0 0 0 |
| − | 54 56 2 0 0 0 0 | + | 54 56 2 0 0 0 0 |
| − | S SKP 8 | + | S SKP 8 |
| − | ID FL7AAAGL0033 | + | ID FL7AAAGL0033 |
| − | KNApSAcK_ID C00006772 | + | KNApSAcK_ID C00006772 |
| − | NAME Pelargonidin 3-(6''-p-coumarylglucoside)-5-(6'''-acetylglucoside) | + | NAME Pelargonidin 3-(6''-p-coumarylglucoside)-5-(6'''-acetylglucoside) |
| − | CAS_RN 168647-44-7 | + | CAS_RN 168647-44-7 |
| − | FORMULA C38H39O18 | + | FORMULA C38H39O18 |
| − | EXACTMASS 783.213639444 | + | EXACTMASS 783.213639444 |
| − | AVERAGEMASS 783.70546 | + | 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 | + | 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 | M END | ||
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Latest revision as of 09:00, 14 March 2009
Copyright: ARM project http://www.metabolome.jp/
56 61 0 0 0 0 0 0 0 0999 V2000
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-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
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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
3.2153 -0.3320 0.0000 C 0 0 1 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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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
