Mol:FL7AADGL0011
From Metabolomics.JP
(Difference between revisions)
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| − | Copyright: ARM project http://www.metabolome.jp/ | + | Copyright: ARM project http://www.metabolome.jp/ |
| − | 36 39 0 0 0 0 0 0 0 0999 V2000 | + | 36 39 0 0 0 0 0 0 0 0999 V2000 |
| − | -3.2200 0.9069 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -3.2200 0.9069 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -3.2200 0.2645 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -3.2200 0.2645 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -2.6636 -0.0567 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -2.6636 -0.0567 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -2.1073 0.2645 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -2.1073 0.2645 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -2.1073 0.9069 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -2.1073 0.9069 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -2.6636 1.2280 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -2.6636 1.2280 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -1.5510 -0.0567 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -1.5510 -0.0567 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -0.9947 0.2645 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -0.9947 0.2645 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -0.9947 0.9069 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -0.9947 0.9069 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -1.5510 1.2280 0.0000 O 0 3 0 0 0 0 0 0 0 0 0 0 | + | -1.5510 1.2280 0.0000 O 0 3 0 0 0 0 0 0 0 0 0 0 |
| − | -0.4386 1.2279 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -0.4386 1.2279 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 0.1283 0.9006 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 0.1283 0.9006 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 0.6953 1.2279 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 0.6953 1.2279 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 0.6953 1.8826 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 0.6953 1.8826 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 0.1283 2.2099 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 0.1283 2.2099 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -0.4386 1.8826 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -0.4386 1.8826 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -3.7760 1.2279 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | -3.7760 1.2279 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 1.5613 2.3826 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | 1.5613 2.3826 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -2.6636 -0.6988 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | -2.6636 -0.6988 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -0.5786 -0.4562 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | -0.5786 -0.4562 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 0.9242 -0.4800 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 | + | 0.9242 -0.4800 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 |
| − | 0.6560 -0.9446 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 | + | 0.6560 -0.9446 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 |
| − | 1.1718 -0.7971 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | 1.1718 -0.7971 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 1.6907 -0.9446 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 | + | 1.6907 -0.9446 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 |
| − | 1.9590 -0.4800 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 | + | 1.9590 -0.4800 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 |
| − | 1.4432 -0.6273 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 | + | 1.4432 -0.6273 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 |
| − | 0.5596 -0.1153 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | 0.5596 -0.1153 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 1.5848 -0.0986 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | 1.5848 -0.0986 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 2.2207 -0.1681 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | 2.2207 -0.1681 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 2.0931 -1.3470 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 2.0931 -1.3470 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 1.5905 -2.1006 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | 1.5905 -2.1006 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 1.4480 -2.8458 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 1.4480 -2.8458 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 0.8585 -3.1861 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | 0.8585 -3.1861 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 2.0683 -3.1345 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 2.0683 -3.1345 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 0.4117 2.7861 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | 0.4117 2.7861 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 0.8530 3.6834 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 0.8530 3.6834 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 1 2 1 0 0 0 0 | + | 1 2 1 0 0 0 0 |
| − | 2 3 2 0 0 0 0 | + | 2 3 2 0 0 0 0 |
| − | 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 |
| − | 5 6 1 0 0 0 0 | + | 5 6 1 0 0 0 0 |
| − | 6 1 2 0 0 0 0 | + | 6 1 2 0 0 0 0 |
| − | 4 7 1 0 0 0 0 | + | 4 7 1 0 0 0 0 |
| − | 7 8 2 0 0 0 0 | + | 7 8 2 0 0 0 0 |
| − | 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 |
| − | 1 17 1 0 0 0 0 | + | 1 17 1 0 0 0 0 |
| − | 14 18 1 0 0 0 0 | + | 14 18 1 0 0 0 0 |
| − | 3 19 1 0 0 0 0 | + | 3 19 1 0 0 0 0 |
| − | 20 8 1 0 0 0 0 | + | 20 8 1 0 0 0 0 |
| − | 21 22 1 0 0 0 0 | + | 21 22 1 0 0 0 0 |
| − | 22 23 1 1 0 0 0 | + | 22 23 1 1 0 0 0 |
| − | 23 24 1 1 0 0 0 | + | 23 24 1 1 0 0 0 |
| − | 25 24 1 1 0 0 0 | + | 25 24 1 1 0 0 0 |
| − | 25 26 1 0 0 0 0 | + | 25 26 1 0 0 0 0 |
| − | 26 21 1 0 0 0 0 | + | 26 21 1 0 0 0 0 |
| − | 21 27 1 0 0 0 0 | + | 21 27 1 0 0 0 0 |
| − | 26 28 1 0 0 0 0 | + | 26 28 1 0 0 0 0 |
| − | 25 29 1 0 0 0 0 | + | 25 29 1 0 0 0 0 |
| − | 22 20 1 0 0 0 0 | + | 22 20 1 0 0 0 0 |
| − | 24 30 1 0 0 0 0 | + | 24 30 1 0 0 0 0 |
| − | 30 31 1 0 0 0 0 | + | 30 31 1 0 0 0 0 |
| − | 31 32 1 0 0 0 0 | + | 31 32 1 0 0 0 0 |
| − | 32 33 2 0 0 0 0 | + | 32 33 2 0 0 0 0 |
| − | 32 34 1 0 0 0 0 | + | 32 34 1 0 0 0 0 |
| − | 15 35 1 0 0 0 0 | + | 15 35 1 0 0 0 0 |
| − | 35 36 1 0 0 0 0 | + | 35 36 1 0 0 0 0 |
| − | M STY 1 1 SUP | + | M STY 1 1 SUP |
| − | M SLB 1 1 1 | + | M SLB 1 1 1 |
| − | M SAL 1 2 35 36 | + | M SAL 1 2 35 36 |
| − | M SBL 1 1 38 | + | M SBL 1 1 38 |
| − | M SMT 1 OCH3 | + | M SMT 1 OCH3 |
| − | M SVB 1 38 0.4117 2.7861 | + | M SVB 1 38 0.4117 2.7861 |
| − | S SKP 8 | + | S SKP 8 |
| − | ID FL7AADGL0011 | + | ID FL7AADGL0011 |
| − | KNApSAcK_ID C00006859 | + | KNApSAcK_ID C00006859 |
| − | NAME Peonidin 3-(6''-acetylglucoside) | + | NAME Peonidin 3-(6''-acetylglucoside) |
| − | CAS_RN 129016-22-4,122796-43-4,114017-67-3 | + | CAS_RN 129016-22-4,122796-43-4,114017-67-3 |
| − | FORMULA C24H25O12 | + | FORMULA C24H25O12 |
| − | EXACTMASS 505.134601264 | + | EXACTMASS 505.134601264 |
| − | AVERAGEMASS 505.4481 | + | AVERAGEMASS 505.4481 |
| − | SMILES OC([C@H]4O)C([C@@H](O[C@@H]4COC(C)=O)Oc(c2)c(c(c3)cc(c(c3)O)OC)[o+1]c(c21)cc(cc1O)O)O | + | SMILES OC([C@H]4O)C([C@@H](O[C@@H]4COC(C)=O)Oc(c2)c(c(c3)cc(c(c3)O)OC)[o+1]c(c21)cc(cc1O)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/
36 39 0 0 0 0 0 0 0 0999 V2000
-3.2200 0.9069 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2200 0.2645 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6636 -0.0567 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1073 0.2645 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1073 0.9069 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6636 1.2280 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5510 -0.0567 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9947 0.2645 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9947 0.9069 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5510 1.2280 0.0000 O 0 3 0 0 0 0 0 0 0 0 0 0
-0.4386 1.2279 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1283 0.9006 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6953 1.2279 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6953 1.8826 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1283 2.2099 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4386 1.8826 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7760 1.2279 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.5613 2.3826 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.6636 -0.6988 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.5786 -0.4562 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.9242 -0.4800 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0
0.6560 -0.9446 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
1.1718 -0.7971 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.6907 -0.9446 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
1.9590 -0.4800 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
1.4432 -0.6273 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0
0.5596 -0.1153 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.5848 -0.0986 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.2207 -0.1681 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.0931 -1.3470 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5905 -2.1006 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.4480 -2.8458 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8585 -3.1861 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.0683 -3.1345 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4117 2.7861 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.8530 3.6834 0.0000 C 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
1 17 1 0 0 0 0
14 18 1 0 0 0 0
3 19 1 0 0 0 0
20 8 1 0 0 0 0
21 22 1 0 0 0 0
22 23 1 1 0 0 0
23 24 1 1 0 0 0
25 24 1 1 0 0 0
25 26 1 0 0 0 0
26 21 1 0 0 0 0
21 27 1 0 0 0 0
26 28 1 0 0 0 0
25 29 1 0 0 0 0
22 20 1 0 0 0 0
24 30 1 0 0 0 0
30 31 1 0 0 0 0
31 32 1 0 0 0 0
32 33 2 0 0 0 0
32 34 1 0 0 0 0
15 35 1 0 0 0 0
35 36 1 0 0 0 0
M STY 1 1 SUP
M SLB 1 1 1
M SAL 1 2 35 36
M SBL 1 1 38
M SMT 1 OCH3
M SVB 1 38 0.4117 2.7861
S SKP 8
ID FL7AADGL0011
KNApSAcK_ID C00006859
NAME Peonidin 3-(6''-acetylglucoside)
CAS_RN 129016-22-4,122796-43-4,114017-67-3
FORMULA C24H25O12
EXACTMASS 505.134601264
AVERAGEMASS 505.4481
SMILES OC([C@H]4O)C([C@@H](O[C@@H]4COC(C)=O)Oc(c2)c(c(c3)cc(c(c3)O)OC)[o+1]c(c21)cc(cc1O)O)O
M END
