Mol:FL7AAAGL0031
From Metabolomics.JP
(Difference between revisions)
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| − | Copyright: ARM project http://www.metabolome.jp/ | + | Copyright: ARM project http://www.metabolome.jp/ |
| − | 48 52 0 0 0 0 0 0 0 0999 V2000 | + | 48 52 0 0 0 0 0 0 0 0999 V2000 |
| − | -1.8600 1.0100 -0.1222 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -1.8600 1.0100 -0.1222 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -1.8600 0.3676 -0.1222 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -1.8600 0.3676 -0.1222 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -1.3037 0.0465 -0.1222 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -1.3037 0.0465 -0.1222 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -0.7474 0.3676 -0.1222 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -0.7474 0.3676 -0.1222 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -0.7474 1.0100 -0.1222 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -0.7474 1.0100 -0.1222 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -1.3037 1.3312 -0.1222 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -1.3037 1.3312 -0.1222 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -0.1911 0.0465 -0.1222 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -0.1911 0.0465 -0.1222 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 0.3652 0.3676 -0.1222 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 0.3652 0.3676 -0.1222 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 0.3652 1.0100 -0.1222 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 0.3652 1.0100 -0.1222 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -0.1911 1.3312 -0.1222 O 0 3 0 0 0 0 0 0 0 0 0 0 | + | -0.1911 1.3312 -0.1222 O 0 3 0 0 0 0 0 0 0 0 0 0 |
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| − | 1.4883 1.0037 -0.1222 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 1.4883 1.0037 -0.1222 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 2.0553 1.3311 -0.1222 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 2.0553 1.3311 -0.1222 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 2.0553 1.9857 -0.1222 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 2.0553 1.9857 -0.1222 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 1.4883 2.3131 -0.1222 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 1.4883 2.3131 -0.1222 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 0.9213 1.9857 -0.1222 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 0.9213 1.9857 -0.1222 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -2.4161 1.3311 -0.1222 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | -2.4161 1.3311 -0.1222 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 2.6221 2.3130 -0.1222 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | 2.6221 2.3130 -0.1222 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -1.3037 -0.5957 -0.1222 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | -1.3037 -0.5957 -0.1222 O 0 0 0 0 0 0 0 0 0 0 0 0 |
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| − | 1.7204 -0.7596 -0.1222 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 1.7204 -0.7596 -0.1222 C 0 0 0 0 0 0 0 0 0 0 0 0 |
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| − | 3.1818 -0.2386 -0.1222 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 3.1818 -0.2386 -0.1222 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 2.6033 -0.4039 -0.1222 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 2.6033 -0.4039 -0.1222 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 1.4626 -0.3883 -0.1222 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | 1.4626 -0.3883 -0.1222 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 2.8414 0.0087 -0.1222 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | 2.8414 0.0087 -0.1222 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 3.6158 -0.4892 -0.1222 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | 3.6158 -0.4892 -0.1222 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 3.4325 -0.7596 -0.1222 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 3.4325 -0.7596 -0.1222 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 3.8323 -1.4522 -0.1222 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | 3.8323 -1.4522 -0.1222 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 3.8323 -1.9600 -0.1222 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 3.8323 -1.9600 -0.1222 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 3.2208 -2.3131 -0.1222 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 3.2208 -2.3131 -0.1222 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 4.4034 -2.2897 -0.1222 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | 4.4034 -2.2897 -0.1222 O 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 |
| − | 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 2 0 0 0 0 | + | 22 23 2 0 0 0 0 |
| − | 22 24 1 0 0 0 0 | + | 22 24 1 0 0 0 0 |
| − | 25 26 1 1 0 0 0 | + | 25 26 1 1 0 0 0 |
| − | 26 27 1 1 0 0 0 | + | 26 27 1 1 0 0 0 |
| − | 28 27 1 1 0 0 0 | + | 28 27 1 1 0 0 0 |
| − | 28 29 1 0 0 0 0 | + | 28 29 1 0 0 0 0 |
| − | 29 30 1 0 0 0 0 | + | 29 30 1 0 0 0 0 |
| − | 30 25 1 0 0 0 0 | + | 30 25 1 0 0 0 0 |
| − | 25 31 1 0 0 0 0 | + | 25 31 1 0 0 0 0 |
| − | 26 32 1 0 0 0 0 | + | 26 32 1 0 0 0 0 |
| − | 27 33 1 0 0 0 0 | + | 27 33 1 0 0 0 0 |
| − | 30 34 1 0 0 0 0 | + | 30 34 1 0 0 0 0 |
| − | 34 21 1 0 0 0 0 | + | 34 21 1 0 0 0 0 |
| − | 35 36 1 0 0 0 0 | + | 35 36 1 0 0 0 0 |
| − | 36 37 1 1 0 0 0 | + | 36 37 1 1 0 0 0 |
| − | 37 38 1 1 0 0 0 | + | 37 38 1 1 0 0 0 |
| − | 39 38 1 1 0 0 0 | + | 39 38 1 1 0 0 0 |
| − | 39 40 1 0 0 0 0 | + | 39 40 1 0 0 0 0 |
| − | 40 35 1 0 0 0 0 | + | 40 35 1 0 0 0 0 |
| − | 35 41 1 0 0 0 0 | + | 35 41 1 0 0 0 0 |
| − | 40 42 1 0 0 0 0 | + | 40 42 1 0 0 0 0 |
| − | 39 43 1 0 0 0 0 | + | 39 43 1 0 0 0 0 |
| − | 38 44 1 0 0 0 0 | + | 38 44 1 0 0 0 0 |
| − | 36 20 1 0 0 0 0 | + | 36 20 1 0 0 0 0 |
| − | 44 45 1 0 0 0 0 | + | 44 45 1 0 0 0 0 |
| − | 45 46 1 0 0 0 0 | + | 45 46 1 0 0 0 0 |
| − | 46 47 1 0 0 0 0 | + | 46 47 1 0 0 0 0 |
| − | 46 48 2 0 0 0 0 | + | 46 48 2 0 0 0 0 |
| − | 19 28 1 0 0 0 0 | + | 19 28 1 0 0 0 0 |
| − | S SKP 8 | + | S SKP 8 |
| − | ID FL7AAAGL0031 | + | ID FL7AAAGL0031 |
| − | KNApSAcK_ID C00006770 | + | KNApSAcK_ID C00006770 |
| − | NAME Pelargonidin 3,5-di-(6-acetylglucoside) | + | NAME Pelargonidin 3,5-di-(6-acetylglucoside) |
| − | CAS_RN 161992-99-0 | + | CAS_RN 161992-99-0 |
| − | FORMULA C31H35O17 | + | FORMULA C31H35O17 |
| − | EXACTMASS 679.187424694 | + | EXACTMASS 679.187424694 |
| − | AVERAGEMASS 679.5994000000001 | + | AVERAGEMASS 679.5994000000001 |
| − | SMILES [o+1](c3c(c5)ccc(O)c5)c(c1)c(cc3OC(O4)C(C(O)C(C4COC(C)=O)O)O)c(OC(C2O)OC(COC(C)=O)C(O)C(O)2)cc1O | + | SMILES [o+1](c3c(c5)ccc(O)c5)c(c1)c(cc3OC(O4)C(C(O)C(C4COC(C)=O)O)O)c(OC(C2O)OC(COC(C)=O)C(O)C(O)2)cc1O |
M END | M END | ||
| − | |||
Latest revision as of 09:00, 14 March 2009
Copyright: ARM project http://www.metabolome.jp/
48 52 0 0 0 0 0 0 0 0999 V2000
-1.8600 1.0100 -0.1222 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8600 0.3676 -0.1222 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3037 0.0465 -0.1222 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7474 0.3676 -0.1222 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7474 1.0100 -0.1222 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3037 1.3312 -0.1222 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1911 0.0465 -0.1222 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3652 0.3676 -0.1222 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3652 1.0100 -0.1222 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1911 1.3312 -0.1222 O 0 3 0 0 0 0 0 0 0 0 0 0
0.9213 1.3311 -0.1222 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4883 1.0037 -0.1222 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0553 1.3311 -0.1222 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0553 1.9857 -0.1222 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4883 2.3131 -0.1222 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9213 1.9857 -0.1222 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4161 1.3311 -0.1222 O 0 0 0 0 0 0 0 0 0 0 0 0
2.6221 2.3130 -0.1222 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.3037 -0.5957 -0.1222 O 0 0 0 0 0 0 0 0 0 0 0 0
0.8165 -0.4140 -0.1222 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.3914 0.2402 0.1222 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.7616 0.8574 -0.1222 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.4034 0.4950 -0.1222 O 0 0 0 0 0 0 0 0 0 0 0 0
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2.6033 -0.4039 -0.1222 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4626 -0.3883 -0.1222 O 0 0 0 0 0 0 0 0 0 0 0 0
2.8414 0.0087 -0.1222 O 0 0 0 0 0 0 0 0 0 0 0 0
3.6158 -0.4892 -0.1222 O 0 0 0 0 0 0 0 0 0 0 0 0
3.4325 -0.7596 -0.1222 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8323 -1.4522 -0.1222 O 0 0 0 0 0 0 0 0 0 0 0 0
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3.2208 -2.3131 -0.1222 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4034 -2.2897 -0.1222 O 0 0 0 0 0 0 0 0 0 0 0 0
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3 19 1 0 0 0 0
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25 26 1 1 0 0 0
26 27 1 1 0 0 0
28 27 1 1 0 0 0
28 29 1 0 0 0 0
29 30 1 0 0 0 0
30 25 1 0 0 0 0
25 31 1 0 0 0 0
26 32 1 0 0 0 0
27 33 1 0 0 0 0
30 34 1 0 0 0 0
34 21 1 0 0 0 0
35 36 1 0 0 0 0
36 37 1 1 0 0 0
37 38 1 1 0 0 0
39 38 1 1 0 0 0
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40 35 1 0 0 0 0
35 41 1 0 0 0 0
40 42 1 0 0 0 0
39 43 1 0 0 0 0
38 44 1 0 0 0 0
36 20 1 0 0 0 0
44 45 1 0 0 0 0
45 46 1 0 0 0 0
46 47 1 0 0 0 0
46 48 2 0 0 0 0
19 28 1 0 0 0 0
S SKP 8
ID FL7AAAGL0031
KNApSAcK_ID C00006770
NAME Pelargonidin 3,5-di-(6-acetylglucoside)
CAS_RN 161992-99-0
FORMULA C31H35O17
EXACTMASS 679.187424694
AVERAGEMASS 679.5994000000001
SMILES [o+1](c3c(c5)ccc(O)c5)c(c1)c(cc3OC(O4)C(C(O)C(C4COC(C)=O)O)O)c(OC(C2O)OC(COC(C)=O)C(O)C(O)2)cc1O
M END
