Mol:FL7AAGGL0070
From Metabolomics.JP
(Difference between revisions)
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| − | Copyright: ARM project http://www.metabolome.jp/ | + | Copyright: ARM project http://www.metabolome.jp/ |
| − | 50 54 0 0 0 0 0 0 0 0999 V2000 | + | 50 54 0 0 0 0 0 0 0 0999 V2000 |
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| − | -4.3940 0.1937 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | -4.3940 0.1937 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
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| − | 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 |
| − | 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 |
| − | 15 21 1 0 0 0 0 | + | 15 21 1 0 0 0 0 |
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| − | 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 |
| − | 29 30 1 0 0 0 0 | + | 29 30 1 0 0 0 0 |
| − | 23 31 1 0 0 0 0 | + | 23 31 1 0 0 0 0 |
| − | 24 32 1 0 0 0 0 | + | 24 32 1 0 0 0 0 |
| − | 25 33 1 0 0 0 0 | + | 25 33 1 0 0 0 0 |
| − | 26 18 1 0 0 0 0 | + | 26 18 1 0 0 0 0 |
| − | 34 35 1 1 0 0 0 | + | 34 35 1 1 0 0 0 |
| − | 35 36 1 1 0 0 0 | + | 35 36 1 1 0 0 0 |
| − | 37 36 1 1 0 0 0 | + | 37 36 1 1 0 0 0 |
| − | 37 38 1 0 0 0 0 | + | 37 38 1 0 0 0 0 |
| − | 38 39 1 0 0 0 0 | + | 38 39 1 0 0 0 0 |
| − | 39 34 1 0 0 0 0 | + | 39 34 1 0 0 0 0 |
| − | 39 40 1 0 0 0 0 | + | 39 40 1 0 0 0 0 |
| − | 34 41 1 0 0 0 0 | + | 34 41 1 0 0 0 0 |
| − | 35 42 1 0 0 0 0 | + | 35 42 1 0 0 0 0 |
| − | 36 43 1 0 0 0 0 | + | 36 43 1 0 0 0 0 |
| − | 20 37 1 0 0 0 0 | + | 20 37 1 0 0 0 0 |
| − | 44 40 1 0 0 0 0 | + | 44 40 1 0 0 0 0 |
| − | 45 46 2 0 0 0 0 | + | 45 46 2 0 0 0 0 |
| − | 46 47 1 0 0 0 0 | + | 46 47 1 0 0 0 0 |
| − | 46 48 1 0 0 0 0 | + | 46 48 1 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 |
| − | 44 49 1 0 0 0 0 | + | 44 49 1 0 0 0 0 |
| − | S SKP 8 | + | S SKP 8 |
| − | ID FL7AAGGL0070 | + | ID FL7AAGGL0070 |
| − | KNApSAcK_ID C00014821 | + | KNApSAcK_ID C00014821 |
| − | NAME Delphinidin 3-glucoside-5-(6-malonylglucoside) | + | NAME Delphinidin 3-glucoside-5-(6-malonylglucoside) |
| − | CAS_RN 221350-33-0 | + | CAS_RN 221350-33-0 |
| − | FORMULA C30H33O20 | + | FORMULA C30H33O20 |
| − | EXACTMASS 713.156518496 | + | EXACTMASS 713.156518496 |
| − | AVERAGEMASS 713.5710200000001 | + | AVERAGEMASS 713.5710200000001 |
| − | SMILES c(c2)([o+1]3)c(cc(OC(O5)C(C(C(C5CO)O)O)O)c3c(c4)cc(O)c(c4O)O)c(cc2O)OC(O1)C(O)C(C(O)C1COC(CC(O)=O)=O)O | + | SMILES c(c2)([o+1]3)c(cc(OC(O5)C(C(C(C5CO)O)O)O)c3c(c4)cc(O)c(c4O)O)c(cc2O)OC(O1)C(O)C(C(O)C1COC(CC(O)=O)=O)O |
M END | M END | ||
| − | |||
Latest revision as of 09:00, 14 March 2009
Copyright: ARM project http://www.metabolome.jp/
50 54 0 0 0 0 0 0 0 0999 V2000
-0.6208 0.4030 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6208 -0.4220 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0937 -0.8345 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8081 -0.4220 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8081 0.4030 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0937 0.8155 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5226 -0.8345 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2371 -0.4220 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2371 0.4030 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5226 0.8155 0.0000 O 0 3 0 0 0 0 0 0 0 0 0 0
3.0136 0.8514 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7281 0.4389 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4425 0.8514 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4425 1.6764 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7281 2.0889 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0136 1.6764 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0827 2.0460 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3.0956 -0.9176 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.2008 0.7379 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.0937 -1.5971 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3.7281 2.8201 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
5.1075 0.4674 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.1217 -2.3038 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8540 -2.6843 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4145 -2.0786 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2055 -1.8430 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4732 -1.4624 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.9126 -2.0681 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4328 -1.6291 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8790 -1.6536 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.7972 -2.8201 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.2806 -2.6628 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.8983 -2.5212 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.3359 -1.5815 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
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-4.3940 -0.6302 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.3940 0.1937 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
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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
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9 10 2 0 0 0 0
10 5 1 0 0 0 0
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11 12 2 0 0 0 0
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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
15 21 1 0 0 0 0
13 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
29 30 1 0 0 0 0
23 31 1 0 0 0 0
24 32 1 0 0 0 0
25 33 1 0 0 0 0
26 18 1 0 0 0 0
34 35 1 1 0 0 0
35 36 1 1 0 0 0
37 36 1 1 0 0 0
37 38 1 0 0 0 0
38 39 1 0 0 0 0
39 34 1 0 0 0 0
39 40 1 0 0 0 0
34 41 1 0 0 0 0
35 42 1 0 0 0 0
36 43 1 0 0 0 0
20 37 1 0 0 0 0
44 40 1 0 0 0 0
45 46 2 0 0 0 0
46 47 1 0 0 0 0
46 48 1 0 0 0 0
48 49 1 0 0 0 0
49 50 2 0 0 0 0
44 49 1 0 0 0 0
S SKP 8
ID FL7AAGGL0070
KNApSAcK_ID C00014821
NAME Delphinidin 3-glucoside-5-(6-malonylglucoside)
CAS_RN 221350-33-0
FORMULA C30H33O20
EXACTMASS 713.156518496
AVERAGEMASS 713.5710200000001
SMILES c(c2)([o+1]3)c(cc(OC(O5)C(C(C(C5CO)O)O)O)c3c(c4)cc(O)c(c4O)O)c(cc2O)OC(O1)C(O)C(C(O)C1COC(CC(O)=O)=O)O
M END
