Mol:FL7AACGA0012
From Metabolomics.JP
(Difference between revisions)
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| − | Copyright: ARM project http://www.metabolome.jp/ | + | Copyright: ARM project http://www.metabolome.jp/ |
| − | 64 70 0 0 0 0 0 0 0 0999 V2000 | + | 64 70 0 0 0 0 0 0 0 0999 V2000 |
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| − | 3.2332 -1.1121 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | 3.2332 -1.1121 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
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| − | -1.5892 -2.7860 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | -1.5892 -2.7860 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
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| − | -3.1895 -0.9075 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | -3.1895 -0.9075 0.0000 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 |
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| − | 5 6 1 0 0 0 0 | + | 5 6 1 0 0 0 0 |
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| − | 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 |
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| − | 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 |
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| − | 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 |
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| − | 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 |
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| − | 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 |
| − | 28 29 1 0 0 0 0 | + | 28 29 1 0 0 0 0 |
| − | 29 30 1 1 0 0 0 | + | 29 30 1 1 0 0 0 |
| − | 30 31 1 1 0 0 0 | + | 30 31 1 1 0 0 0 |
| − | 32 31 1 1 0 0 0 | + | 32 31 1 1 0 0 0 |
| − | 32 33 1 0 0 0 0 | + | 32 33 1 0 0 0 0 |
| − | 33 28 1 0 0 0 0 | + | 33 28 1 0 0 0 0 |
| − | 28 34 1 0 0 0 0 | + | 28 34 1 0 0 0 0 |
| − | 33 35 1 0 0 0 0 | + | 33 35 1 0 0 0 0 |
| − | 31 36 1 0 0 0 0 | + | 31 36 1 0 0 0 0 |
| − | 25 37 1 0 0 0 0 | + | 25 37 1 0 0 0 0 |
| − | 36 37 1 0 0 0 0 | + | 36 37 1 0 0 0 0 |
| − | 22 38 1 0 0 0 0 | + | 22 38 1 0 0 0 0 |
| − | 23 39 1 0 0 0 0 | + | 23 39 1 0 0 0 0 |
| − | 24 40 1 0 0 0 0 | + | 24 40 1 0 0 0 0 |
| − | 29 20 1 0 0 0 0 | + | 29 20 1 0 0 0 0 |
| − | 15 41 1 0 0 0 0 | + | 15 41 1 0 0 0 0 |
| − | 42 43 2 0 0 0 0 | + | 42 43 2 0 0 0 0 |
| − | 42 44 1 0 0 0 0 | + | 42 44 1 0 0 0 0 |
| − | 44 45 2 0 0 0 0 | + | 44 45 2 0 0 0 0 |
| − | 45 46 1 0 0 0 0 | + | 45 46 1 0 0 0 0 |
| − | 46 47 2 0 0 0 0 | + | 46 47 2 0 0 0 0 |
| − | 47 48 1 0 0 0 0 | + | 47 48 1 0 0 0 0 |
| − | 48 49 2 0 0 0 0 | + | 48 49 2 0 0 0 0 |
| − | 49 50 1 0 0 0 0 | + | 49 50 1 0 0 0 0 |
| − | 50 51 2 0 0 0 0 | + | 50 51 2 0 0 0 0 |
| − | 51 46 1 0 0 0 0 | + | 51 46 1 0 0 0 0 |
| − | 49 52 1 0 0 0 0 | + | 49 52 1 0 0 0 0 |
| − | 53 54 1 1 0 0 0 | + | 53 54 1 1 0 0 0 |
| − | 54 55 1 1 0 0 0 | + | 54 55 1 1 0 0 0 |
| − | 56 55 1 1 0 0 0 | + | 56 55 1 1 0 0 0 |
| − | 56 57 1 0 0 0 0 | + | 56 57 1 0 0 0 0 |
| − | 57 58 1 0 0 0 0 | + | 57 58 1 0 0 0 0 |
| − | 58 53 1 0 0 0 0 | + | 58 53 1 0 0 0 0 |
| − | 53 59 1 0 0 0 0 | + | 53 59 1 0 0 0 0 |
| − | 54 60 1 0 0 0 0 | + | 54 60 1 0 0 0 0 |
| − | 55 61 1 0 0 0 0 | + | 55 61 1 0 0 0 0 |
| − | 58 62 1 0 0 0 0 | + | 58 62 1 0 0 0 0 |
| − | 56 19 1 0 0 0 0 | + | 56 19 1 0 0 0 0 |
| − | 62 63 1 0 0 0 0 | + | 62 63 1 0 0 0 0 |
| − | 63 42 1 0 0 0 0 | + | 63 42 1 0 0 0 0 |
| − | 32 64 1 0 0 0 0 | + | 32 64 1 0 0 0 0 |
| − | M CHG 1 10 1 | + | M CHG 1 10 1 |
| − | S SKP 5 | + | S SKP 5 |
| − | ID FL7AACGA0012 | + | ID FL7AACGA0012 |
| − | FORMULA C42H47O22 | + | FORMULA C42H47O22 |
| − | EXACTMASS 903.255898188 | + | EXACTMASS 903.255898188 |
| − | AVERAGEMASS 903.80938 | + | AVERAGEMASS 903.80938 |
| − | SMILES C(C(O)1)(C(OCC(O2)C(C(O)C(O)C2Oc(c4)c([o+1]c(c7)c4c(cc7O)OC(O5)C(O)C(C(C(COC(=O)C=Cc(c6)ccc(O)c6)5)O)O)c(c3)ccc(O)c3O)O)OC(C)C(O)1)O | + | SMILES C(C(O)1)(C(OCC(O2)C(C(O)C(O)C2Oc(c4)c([o+1]c(c7)c4c(cc7O)OC(O5)C(O)C(C(C(COC(=O)C=Cc(c6)ccc(O)c6)5)O)O)c(c3)ccc(O)c3O)O)OC(C)C(O)1)O |
M END | M END | ||
| − | |||
Latest revision as of 09:00, 14 March 2009
Copyright: ARM project http://www.metabolome.jp/
64 70 0 0 0 0 0 0 0 0999 V2000
-1.7747 0.1543 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
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-0.3318 0.1542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
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0.3897 -1.0953 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1112 -0.6788 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1112 0.1542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3897 0.5708 0.0000 O 0 3 0 0 0 0 0 0 0 0 0 0
1.8324 0.5708 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5677 0.1461 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3031 0.5707 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3030 1.4198 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5676 1.8443 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8324 1.4199 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
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4.3248 -2.9331 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
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4.1888 0.0336 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
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47 48 1 0 0 0 0
48 49 2 0 0 0 0
49 50 1 0 0 0 0
50 51 2 0 0 0 0
51 46 1 0 0 0 0
49 52 1 0 0 0 0
53 54 1 1 0 0 0
54 55 1 1 0 0 0
56 55 1 1 0 0 0
56 57 1 0 0 0 0
57 58 1 0 0 0 0
58 53 1 0 0 0 0
53 59 1 0 0 0 0
54 60 1 0 0 0 0
55 61 1 0 0 0 0
58 62 1 0 0 0 0
56 19 1 0 0 0 0
62 63 1 0 0 0 0
63 42 1 0 0 0 0
32 64 1 0 0 0 0
M CHG 1 10 1
S SKP 5
ID FL7AACGA0012
FORMULA C42H47O22
EXACTMASS 903.255898188
AVERAGEMASS 903.80938
SMILES C(C(O)1)(C(OCC(O2)C(C(O)C(O)C2Oc(c4)c([o+1]c(c7)c4c(cc7O)OC(O5)C(O)C(C(C(COC(=O)C=Cc(c6)ccc(O)c6)5)O)O)c(c3)ccc(O)c3O)O)OC(C)C(O)1)O
M END
