Mol:FL7AAAGL0071
From Metabolomics.JP
(Difference between revisions)
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| − | Copyright: ARM project http://www.metabolome.jp/ | + | Copyright: ARM project http://www.metabolome.jp/ |
| − | 62 68 0 0 0 0 0 0 0 0999 V2000 | + | 62 68 0 0 0 0 0 0 0 0999 V2000 |
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| − | -5.3160 1.6122 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -5.3160 1.6122 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -5.7286 2.3269 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | -5.7286 2.3269 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
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| − | -6.6839 2.7037 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -6.6839 2.7037 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -7.1638 2.9807 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | -7.1638 2.9807 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -7.8037 1.8614 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | -7.8037 1.8614 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
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| − | 40 41 1 0 0 0 0 | + | 40 41 1 0 0 0 0 |
| − | 34 20 1 0 0 0 0 | + | 34 20 1 0 0 0 0 |
| − | 42 43 1 0 0 0 0 | + | 42 43 1 0 0 0 0 |
| − | 43 44 2 0 0 0 0 | + | 43 44 2 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 |
| − | 47 48 2 0 0 0 0 | + | 47 48 2 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 |
| − | 50 45 1 0 0 0 0 | + | 50 45 1 0 0 0 0 |
| − | 48 51 1 0 0 0 0 | + | 48 51 1 0 0 0 0 |
| − | 42 27 1 0 0 0 0 | + | 42 27 1 0 0 0 0 |
| − | 45 43 1 0 0 0 0 | + | 45 43 1 0 0 0 0 |
| − | 52 53 1 1 0 0 0 | + | 52 53 1 1 0 0 0 |
| − | 53 54 1 1 0 0 0 | + | 53 54 1 1 0 0 0 |
| − | 55 54 1 1 0 0 0 | + | 55 54 1 1 0 0 0 |
| − | 55 56 1 0 0 0 0 | + | 55 56 1 0 0 0 0 |
| − | 56 57 1 0 0 0 0 | + | 56 57 1 0 0 0 0 |
| − | 57 52 1 0 0 0 0 | + | 57 52 1 0 0 0 0 |
| − | 57 58 1 0 0 0 0 | + | 57 58 1 0 0 0 0 |
| − | 58 59 1 0 0 0 0 | + | 58 59 1 0 0 0 0 |
| − | 52 60 1 0 0 0 0 | + | 52 60 1 0 0 0 0 |
| − | 53 61 1 0 0 0 0 | + | 53 61 1 0 0 0 0 |
| − | 54 62 1 0 0 0 0 | + | 54 62 1 0 0 0 0 |
| − | 51 55 1 0 0 0 0 | + | 51 55 1 0 0 0 0 |
| − | S SKP 8 | + | S SKP 8 |
| − | ID FL7AAAGL0071 | + | ID FL7AAAGL0071 |
| − | KNApSAcK_ID C00014850 | + | KNApSAcK_ID C00014850 |
| − | NAME Pelargonidin 3-glucoside-7-(6-(4-(glucosyl)-p-hydroxybenzoyl)glucoside) | + | NAME Pelargonidin 3-glucoside-7-(6-(4-(glucosyl)-p-hydroxybenzoyl)glucoside) |
| − | CAS_RN 215237-91-5 | + | CAS_RN 215237-91-5 |
| − | FORMULA C40H45O22 | + | FORMULA C40H45O22 |
| − | EXACTMASS 877.240248124 | + | EXACTMASS 877.240248124 |
| − | AVERAGEMASS 877.7721 | + | AVERAGEMASS 877.7721 |
| − | SMILES C(O1)(COC(=O)c(c7)ccc(c7)OC(O6)C(C(C(O)C6CO)O)O)C(C(C(O)C1Oc(c2)cc(c(c3)c2[o+1]c(c(c5)ccc(c5)O)c3OC(O4)C(O)C(O)C(O)C4CO)O)O)O | + | SMILES C(O1)(COC(=O)c(c7)ccc(c7)OC(O6)C(C(C(O)C6CO)O)O)C(C(C(O)C1Oc(c2)cc(c(c3)c2[o+1]c(c(c5)ccc(c5)O)c3OC(O4)C(O)C(O)C(O)C4CO)O)O)O |
M END | M END | ||
| − | |||
Latest revision as of 09:00, 14 March 2009
Copyright: ARM project http://www.metabolome.jp/
62 68 0 0 0 0 0 0 0 0999 V2000
2.1001 0.6000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1001 -0.2250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8146 -0.6375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5290 -0.2250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5290 0.6000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8146 1.0125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2435 -0.6375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.9580 -0.2250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.9580 0.6000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2435 1.0125 0.0000 O 0 3 0 0 0 0 0 0 0 0 0 0
5.7345 1.0484 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.4490 0.6359 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.1635 1.0484 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.1635 1.8734 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.4490 2.2859 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.7345 1.8734 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.8037 2.2430 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.5201 0.9349 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.8146 -1.4002 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
5.6082 -0.6004 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.1330 1.0411 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7203 0.3264 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0780 0.5355 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8715 0.3087 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4589 1.0234 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.3395 0.8144 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
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4.5195 -2.4151 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.2147 -2.8599 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.8273 -2.3069 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.6362 -2.1434 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.9411 -1.6985 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
5.3284 -2.2514 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
21 22 1 1 0 0 0
22 23 1 1 0 0 0
24 23 1 1 0 0 0
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26 27 1 0 0 0 0
21 28 1 0 0 0 0
22 29 1 0 0 0 0
23 30 1 0 0 0 0
18 24 1 0 0 0 0
31 32 1 1 0 0 0
32 33 1 1 0 0 0
34 33 1 1 0 0 0
34 35 1 0 0 0 0
35 36 1 0 0 0 0
36 31 1 0 0 0 0
33 37 1 0 0 0 0
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S SKP 8
ID FL7AAAGL0071
KNApSAcK_ID C00014850
NAME Pelargonidin 3-glucoside-7-(6-(4-(glucosyl)-p-hydroxybenzoyl)glucoside)
CAS_RN 215237-91-5
FORMULA C40H45O22
EXACTMASS 877.240248124
AVERAGEMASS 877.7721
SMILES C(O1)(COC(=O)c(c7)ccc(c7)OC(O6)C(C(C(O)C6CO)O)O)C(C(C(O)C1Oc(c2)cc(c(c3)c2[o+1]c(c(c5)ccc(c5)O)c3OC(O4)C(O)C(O)C(O)C4CO)O)O)O
M END
