Mol:FL7AAHGL0020
From Metabolomics.JP
(Difference between revisions)
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| − | Copyright: ARM project http://www.metabolome.jp/ | + | Copyright: ARM project http://www.metabolome.jp/ |
| − | 57 61 0 0 0 0 0 0 0 0999 V2000 | + | 57 61 0 0 0 0 0 0 0 0999 V2000 |
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| − | 36 38 1 0 0 0 0 | + | 36 38 1 0 0 0 0 |
| − | 38 39 1 0 0 0 0 | + | 38 39 1 0 0 0 0 |
| − | 39 40 2 0 0 0 0 | + | 39 40 2 0 0 0 0 |
| − | 33 39 1 0 0 0 0 | + | 33 39 1 0 0 0 0 |
| − | 41 42 1 1 0 0 0 | + | 41 42 1 1 0 0 0 |
| − | 42 43 1 1 0 0 0 | + | 42 43 1 1 0 0 0 |
| − | 44 43 1 1 0 0 0 | + | 44 43 1 1 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 41 1 0 0 0 0 | + | 46 41 1 0 0 0 0 |
| − | 43 47 1 0 0 0 0 | + | 43 47 1 0 0 0 0 |
| − | 41 48 1 0 0 0 0 | + | 41 48 1 0 0 0 0 |
| − | 42 49 1 0 0 0 0 | + | 42 49 1 0 0 0 0 |
| − | 46 50 1 0 0 0 0 | + | 46 50 1 0 0 0 0 |
| − | 50 51 1 0 0 0 0 | + | 50 51 1 0 0 0 0 |
| − | 52 53 2 0 0 0 0 | + | 52 53 2 0 0 0 0 |
| − | 53 54 1 0 0 0 0 | + | 53 54 1 0 0 0 0 |
| − | 53 55 1 0 0 0 0 | + | 53 55 1 0 0 0 0 |
| − | 55 56 1 0 0 0 0 | + | 55 56 1 0 0 0 0 |
| − | 56 57 2 0 0 0 0 | + | 56 57 2 0 0 0 0 |
| − | 51 56 1 0 0 0 0 | + | 51 56 1 0 0 0 0 |
| − | 44 18 1 0 0 0 0 | + | 44 18 1 0 0 0 0 |
| − | S SKP 8 | + | S SKP 8 |
| − | ID FL7AAHGL0020 | + | ID FL7AAHGL0020 |
| − | KNApSAcK_ID C00014859 | + | KNApSAcK_ID C00014859 |
| − | NAME Petunidin 3,7-di-(6-malonylglucoside) | + | NAME Petunidin 3,7-di-(6-malonylglucoside) |
| − | CAS_RN 775562-26-0 | + | CAS_RN 775562-26-0 |
| − | FORMULA C34H37O23 | + | FORMULA C34H37O23 |
| − | EXACTMASS 813.17256249 | + | EXACTMASS 813.17256249 |
| − | AVERAGEMASS 813.64378 | + | AVERAGEMASS 813.64378 |
| − | SMILES C(C5O)(O)C(O)C(OC5COC(=O)CC(O)=O)Oc(c4)cc(c(c41)cc(OC(C3O)OC(C(O)C3O)COC(CC(O)=O)=O)c(c(c2)cc(c(O)c(OC)2)O)[o+1]1)O | + | SMILES C(C5O)(O)C(O)C(OC5COC(=O)CC(O)=O)Oc(c4)cc(c(c41)cc(OC(C3O)OC(C(O)C3O)COC(CC(O)=O)=O)c(c(c2)cc(c(O)c(OC)2)O)[o+1]1)O |
M END | M END | ||
| − | |||
Latest revision as of 09:00, 14 March 2009
Copyright: ARM project http://www.metabolome.jp/
57 61 0 0 0 0 0 0 0 0999 V2000
-0.5370 1.4484 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5370 0.6234 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1775 0.2109 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8920 0.6234 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8920 1.4484 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1775 1.8609 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6064 0.2109 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3209 0.6234 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3209 1.4484 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6064 1.8609 0.0000 O 0 3 0 0 0 0 0 0 0 0 0 0
3.0974 1.8967 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8119 1.4842 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5264 1.8967 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5264 2.7217 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8119 3.1342 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0974 2.7217 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.1666 3.0913 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.1169 1.7832 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.1775 -0.5518 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.9711 0.2480 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
5.2182 1.4973 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
5.9503 1.9200 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5403 -1.8358 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3383 -2.0463 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7521 -1.3322 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4720 -0.9287 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6740 -0.7182 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.2601 -1.4322 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3419 -1.6697 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.5433 -2.6063 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.9563 -2.2688 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.6466 -1.0812 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1653 -1.3616 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3.8119 3.9246 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
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0.4429 -2.6738 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
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8 20 1 0 0 0 0
13 21 1 0 0 0 0
21 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
25 29 1 0 0 0 0
23 30 1 0 0 0 0
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28 32 1 0 0 0 0
32 33 1 0 0 0 0
26 20 1 0 0 0 0
15 34 1 0 0 0 0
35 36 2 0 0 0 0
36 37 1 0 0 0 0
36 38 1 0 0 0 0
38 39 1 0 0 0 0
39 40 2 0 0 0 0
33 39 1 0 0 0 0
41 42 1 1 0 0 0
42 43 1 1 0 0 0
44 43 1 1 0 0 0
44 45 1 0 0 0 0
45 46 1 0 0 0 0
46 41 1 0 0 0 0
43 47 1 0 0 0 0
41 48 1 0 0 0 0
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46 50 1 0 0 0 0
50 51 1 0 0 0 0
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53 54 1 0 0 0 0
53 55 1 0 0 0 0
55 56 1 0 0 0 0
56 57 2 0 0 0 0
51 56 1 0 0 0 0
44 18 1 0 0 0 0
S SKP 8
ID FL7AAHGL0020
KNApSAcK_ID C00014859
NAME Petunidin 3,7-di-(6-malonylglucoside)
CAS_RN 775562-26-0
FORMULA C34H37O23
EXACTMASS 813.17256249
AVERAGEMASS 813.64378
SMILES C(C5O)(O)C(O)C(OC5COC(=O)CC(O)=O)Oc(c4)cc(c(c41)cc(OC(C3O)OC(C(O)C3O)COC(CC(O)=O)=O)c(c(c2)cc(c(O)c(OC)2)O)[o+1]1)O
M END
