Mol:FL7AECGL0003
From Metabolomics.JP
(Difference between revisions)
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| − | Copyright: ARM project http://www.metabolome.jp/ | + | Copyright: ARM project http://www.metabolome.jp/ |
| − | 39 42 0 0 0 0 0 0 0 0999 V2000 | + | 39 42 0 0 0 0 0 0 0 0999 V2000 |
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| − | 1.8044 1.7875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 1.8044 1.7875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
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| − | 2.5189 3.0250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 2.5189 3.0250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 1.8044 3.4375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 1.8044 3.4375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
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| − | 3.1789 1.8190 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | 3.1789 1.8190 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
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| − | -0.2747 -1.4564 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -0.2747 -1.4564 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
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| − | 0.9057 -0.8831 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 0.9057 -0.8831 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
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| − | 3 4 1 0 0 0 0 | + | 3 4 1 0 0 0 0 |
| − | 4 5 2 0 0 0 0 | + | 4 5 2 0 0 0 0 |
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| − | 8 9 1 0 0 0 0 | + | 8 9 1 0 0 0 0 |
| − | 9 10 2 0 0 0 0 | + | 9 10 2 0 0 0 0 |
| − | 10 5 1 0 0 0 0 | + | 10 5 1 0 0 0 0 |
| − | 9 11 1 0 0 0 0 | + | 9 11 1 0 0 0 0 |
| − | 11 12 2 0 0 0 0 | + | 11 12 2 0 0 0 0 |
| − | 12 13 1 0 0 0 0 | + | 12 13 1 0 0 0 0 |
| − | 13 14 2 0 0 0 0 | + | 13 14 2 0 0 0 0 |
| − | 14 15 1 0 0 0 0 | + | 14 15 1 0 0 0 0 |
| − | 15 16 2 0 0 0 0 | + | 15 16 2 0 0 0 0 |
| − | 16 11 1 0 0 0 0 | + | 16 11 1 0 0 0 0 |
| − | 14 17 1 0 0 0 0 | + | 14 17 1 0 0 0 0 |
| − | 8 18 1 0 0 0 0 | + | 8 18 1 0 0 0 0 |
| − | 1 19 1 0 0 0 0 | + | 1 19 1 0 0 0 0 |
| − | 3 20 1 0 0 0 0 | + | 3 20 1 0 0 0 0 |
| − | 13 21 1 0 0 0 0 | + | 13 21 1 0 0 0 0 |
| − | 2 22 1 0 0 0 0 | + | 2 22 1 0 0 0 0 |
| − | 23 24 1 1 0 0 0 | + | 23 24 1 1 0 0 0 |
| − | 24 25 1 1 0 0 0 | + | 24 25 1 1 0 0 0 |
| − | 26 25 1 1 0 0 0 | + | 26 25 1 1 0 0 0 |
| − | 26 27 1 0 0 0 0 | + | 26 27 1 0 0 0 0 |
| − | 27 28 1 0 0 0 0 | + | 27 28 1 0 0 0 0 |
| − | 28 23 1 0 0 0 0 | + | 28 23 1 0 0 0 0 |
| − | 28 29 1 0 0 0 0 | + | 28 29 1 0 0 0 0 |
| − | 23 30 1 0 0 0 0 | + | 23 30 1 0 0 0 0 |
| − | 24 31 1 0 0 0 0 | + | 24 31 1 0 0 0 0 |
| − | 25 32 1 0 0 0 0 | + | 25 32 1 0 0 0 0 |
| − | 26 18 1 0 0 0 0 | + | 26 18 1 0 0 0 0 |
| − | 33 34 2 0 0 0 0 | + | 33 34 2 0 0 0 0 |
| − | 34 35 1 0 0 0 0 | + | 34 35 1 0 0 0 0 |
| − | 34 36 1 0 0 0 0 | + | 34 36 1 0 0 0 0 |
| − | 36 37 1 0 0 0 0 | + | 36 37 1 0 0 0 0 |
| − | 37 38 2 0 0 0 0 | + | 37 38 2 0 0 0 0 |
| − | 37 39 1 0 0 0 0 | + | 37 39 1 0 0 0 0 |
| − | 39 29 1 0 0 0 0 | + | 39 29 1 0 0 0 0 |
| − | S SKP 8 | + | S SKP 8 |
| − | ID FL7AECGL0003 | + | ID FL7AECGL0003 |
| − | KNApSAcK_ID C00014757 | + | KNApSAcK_ID C00014757 |
| − | NAME 6-Hydroxycyanidin 3-(6-malonylglucoside) | + | NAME 6-Hydroxycyanidin 3-(6-malonylglucoside) |
| − | CAS_RN 356536-38-4 | + | CAS_RN 356536-38-4 |
| − | FORMULA C24H23O15 | + | FORMULA C24H23O15 |
| − | EXACTMASS 551.103695066 | + | EXACTMASS 551.103695066 |
| − | AVERAGEMASS 551.4304199999999 | + | AVERAGEMASS 551.4304199999999 |
| − | SMILES O=C(CC(O)=O)OCC(C(O)1)OC(Oc(c(c(c4)cc(c(c4)O)O)3)cc(c2[o+1]3)c(c(O)c(c2)O)O)C(C(O)1)O | + | SMILES O=C(CC(O)=O)OCC(C(O)1)OC(Oc(c(c(c4)cc(c(c4)O)O)3)cc(c2[o+1]3)c(c(O)c(c2)O)O)C(C(O)1)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/
39 42 0 0 0 0 0 0 0 0999 V2000
-2.5445 1.7517 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5445 0.9267 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8300 0.5142 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1155 0.9267 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1155 1.7517 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8300 2.1642 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4010 0.5142 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3134 0.9267 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3134 1.7517 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4010 2.1642 0.0000 O 0 3 0 0 0 0 0 0 0 0 0 0
1.0900 2.2000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8044 1.7875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5189 2.2000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5189 3.0250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8044 3.4375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0900 3.0250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1591 3.3947 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.9576 0.5548 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.1244 2.0866 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.8300 -0.0482 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3.1789 1.8190 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.1789 0.5604 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.2747 -1.4564 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5342 -1.6200 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9057 -0.8831 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6009 -0.4384 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7920 -0.2746 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.4204 -1.0116 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1227 -0.7416 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2322 -2.1384 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.0431 -1.7850 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.2720 -1.4352 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
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-1.4370 -1.3752 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1520 -0.9659 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.7250 -0.9607 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0 0 0 0
2 3 2 0 0 0 0
3 4 1 0 0 0 0
4 5 2 0 0 0 0
5 6 1 0 0 0 0
6 1 2 0 0 0 0
4 7 1 0 0 0 0
7 8 2 0 0 0 0
8 9 1 0 0 0 0
9 10 2 0 0 0 0
10 5 1 0 0 0 0
9 11 1 0 0 0 0
11 12 2 0 0 0 0
12 13 1 0 0 0 0
13 14 2 0 0 0 0
14 15 1 0 0 0 0
15 16 2 0 0 0 0
16 11 1 0 0 0 0
14 17 1 0 0 0 0
8 18 1 0 0 0 0
1 19 1 0 0 0 0
3 20 1 0 0 0 0
13 21 1 0 0 0 0
2 22 1 0 0 0 0
23 24 1 1 0 0 0
24 25 1 1 0 0 0
26 25 1 1 0 0 0
26 27 1 0 0 0 0
27 28 1 0 0 0 0
28 23 1 0 0 0 0
28 29 1 0 0 0 0
23 30 1 0 0 0 0
24 31 1 0 0 0 0
25 32 1 0 0 0 0
26 18 1 0 0 0 0
33 34 2 0 0 0 0
34 35 1 0 0 0 0
34 36 1 0 0 0 0
36 37 1 0 0 0 0
37 38 2 0 0 0 0
37 39 1 0 0 0 0
39 29 1 0 0 0 0
S SKP 8
ID FL7AECGL0003
KNApSAcK_ID C00014757
NAME 6-Hydroxycyanidin 3-(6-malonylglucoside)
CAS_RN 356536-38-4
FORMULA C24H23O15
EXACTMASS 551.103695066
AVERAGEMASS 551.4304199999999
SMILES O=C(CC(O)=O)OCC(C(O)1)OC(Oc(c(c(c4)cc(c(c4)O)O)3)cc(c2[o+1]3)c(c(O)c(c2)O)O)C(C(O)1)O
M END
