Mol:FL7AAIGL0022
From Metabolomics.JP
(Difference between revisions)
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| − | Copyright: ARM project http://www.metabolome.jp/ | + | Copyright: ARM project http://www.metabolome.jp/ |
| − | 67 73 0 0 0 0 0 0 0 0999 V2000 | + | 67 73 0 0 0 0 0 0 0 0999 V2000 |
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| − | 0.1844 -4.9630 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | 0.1844 -4.9630 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -1.0437 -4.2176 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -1.0437 -4.2176 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
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| − | -2.1885 -4.9267 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -2.1885 -4.9267 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -2.6036 -4.2173 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -2.6036 -4.2173 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -3.4334 -4.2212 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -3.4334 -4.2212 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -3.8485 -4.9343 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -3.8485 -4.9343 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
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| − | -2.6035 -5.6397 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -2.6035 -5.6397 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -4.6393 -4.9343 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | -4.6393 -4.9343 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -3.7586 0.3116 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -3.7586 0.3116 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -4.9173 -0.2598 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | -4.9173 -0.2598 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 3.6253 2.0331 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | 3.6253 2.0331 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 4.9173 2.0330 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 4.9173 2.0330 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 2.2002 4.4844 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | 2.2002 4.4844 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 2.7705 5.6435 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 2.7705 5.6435 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 1 2 1 0 0 0 0 | + | 1 2 1 0 0 0 0 |
| − | 2 3 2 0 0 0 0 | + | 2 3 2 0 0 0 0 |
| − | 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 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 |
| − | 25 24 1 1 0 0 0 | + | 25 24 1 1 0 0 0 |
| − | 25 26 1 0 0 0 0 | + | 25 26 1 0 0 0 0 |
| − | 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 |
| − | 32 36 1 0 0 0 0 | + | 32 36 1 0 0 0 0 |
| − | 31 37 1 0 0 0 0 | + | 31 37 1 0 0 0 0 |
| − | 25 38 1 0 0 0 0 | + | 25 38 1 0 0 0 0 |
| − | 37 38 1 0 0 0 0 | + | 37 38 1 0 0 0 0 |
| − | 22 39 1 0 0 0 0 | + | 22 39 1 0 0 0 0 |
| − | 23 40 1 0 0 0 0 | + | 23 40 1 0 0 0 0 |
| − | 24 41 1 0 0 0 0 | + | 24 41 1 0 0 0 0 |
| − | 29 20 1 0 0 0 0 | + | 29 20 1 0 0 0 0 |
| − | 42 43 1 1 0 0 0 | + | 42 43 1 1 0 0 0 |
| − | 43 44 1 1 0 0 0 | + | 43 44 1 1 0 0 0 |
| − | 45 44 1 1 0 0 0 | + | 45 44 1 1 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 |
| − | 47 42 1 0 0 0 0 | + | 47 42 1 0 0 0 0 |
| − | 42 48 1 0 0 0 0 | + | 42 48 1 0 0 0 0 |
| − | 43 49 1 0 0 0 0 | + | 43 49 1 0 0 0 0 |
| − | 44 50 1 0 0 0 0 | + | 44 50 1 0 0 0 0 |
| − | 45 19 1 0 0 0 0 | + | 45 19 1 0 0 0 0 |
| − | 51 52 2 0 0 0 0 | + | 51 52 2 0 0 0 0 |
| − | 51 53 1 0 0 0 0 | + | 51 53 1 0 0 0 0 |
| − | 53 54 2 0 0 0 0 | + | 53 54 2 0 0 0 0 |
| − | 54 55 1 0 0 0 0 | + | 54 55 1 0 0 0 0 |
| − | 55 56 2 0 0 0 0 | + | 55 56 2 0 0 0 0 |
| − | 56 57 1 0 0 0 0 | + | 56 57 1 0 0 0 0 |
| − | 57 58 2 0 0 0 0 | + | 57 58 2 0 0 0 0 |
| − | 58 59 1 0 0 0 0 | + | 58 59 1 0 0 0 0 |
| − | 59 60 2 0 0 0 0 | + | 59 60 2 0 0 0 0 |
| − | 60 55 1 0 0 0 0 | + | 60 55 1 0 0 0 0 |
| − | 58 61 1 0 0 0 0 | + | 58 61 1 0 0 0 0 |
| − | 51 39 1 0 0 0 0 | + | 51 39 1 0 0 0 0 |
| − | 62 63 1 0 0 0 0 | + | 62 63 1 0 0 0 0 |
| − | 47 62 1 0 0 0 0 | + | 47 62 1 0 0 0 0 |
| − | 64 65 1 0 0 0 0 | + | 64 65 1 0 0 0 0 |
| − | 13 64 1 0 0 0 0 | + | 13 64 1 0 0 0 0 |
| − | 66 67 1 0 0 0 0 | + | 66 67 1 0 0 0 0 |
| − | 15 66 1 0 0 0 0 | + | 15 66 1 0 0 0 0 |
| − | M CHG 1 10 1 | + | M CHG 1 10 1 |
| − | M STY 1 1 SUP | + | M STY 1 1 SUP |
| − | M SLB 1 1 1 | + | M SLB 1 1 1 |
| − | M SAL 1 2 62 63 | + | M SAL 1 2 62 63 |
| − | M SBL 1 1 69 | + | M SBL 1 1 69 |
| − | M SMT 1 ^ CH2OH | + | M SMT 1 ^ CH2OH |
| − | M SBV 1 69 0.6300 -0.6300 | + | M SBV 1 69 0.6300 -0.6300 |
| − | M STY 1 2 SUP | + | M STY 1 2 SUP |
| − | M SLB 1 2 2 | + | M SLB 1 2 2 |
| − | M SAL 2 2 64 65 | + | M SAL 2 2 64 65 |
| − | M SBL 2 1 71 | + | M SBL 2 1 71 |
| − | M SMT 2 OCH3 | + | M SMT 2 OCH3 |
| − | M SBV 2 71 -0.6929 0.4000 | + | M SBV 2 71 -0.6929 0.4000 |
| − | M STY 1 3 SUP | + | M STY 1 3 SUP |
| − | M SLB 1 3 3 | + | M SLB 1 3 3 |
| − | M SAL 3 2 66 67 | + | M SAL 3 2 66 67 |
| − | M SBL 3 1 73 | + | M SBL 3 1 73 |
| − | M SMT 3 OCH3 | + | M SMT 3 OCH3 |
| − | M SBV 3 73 0.0000 -0.7828 | + | M SBV 3 73 0.0000 -0.7828 |
| − | S SKP 5 | + | S SKP 5 |
| − | ID FL7AAIGL0022 | + | ID FL7AAIGL0022 |
| − | FORMULA C44H51O23 | + | FORMULA C44H51O23 |
| − | EXACTMASS 947.282112938 | + | EXACTMASS 947.282112938 |
| − | AVERAGEMASS 947.86194 | + | AVERAGEMASS 947.86194 |
| − | SMILES OC(C(OC(=O)C=Cc(c7)ccc(O)c7)6)C(C(OC6C)OCC(C(O)5)OC(C(C5O)O)Oc(c2c(c4)cc(OC)c(O)c4OC)cc(c(OC(O3)C(O)C(O)C(C3CO)O)1)c([o+1]2)cc(O)c1)O | + | SMILES OC(C(OC(=O)C=Cc(c7)ccc(O)c7)6)C(C(OC6C)OCC(C(O)5)OC(C(C5O)O)Oc(c2c(c4)cc(OC)c(O)c4OC)cc(c(OC(O3)C(O)C(O)C(C3CO)O)1)c([o+1]2)cc(O)c1)O |
M END | M END | ||
| − | |||
Latest revision as of 09:00, 14 March 2009
Copyright: ARM project http://www.metabolome.jp/
67 73 0 0 0 0 0 0 0 0999 V2000
-2.1253 2.0183 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1253 1.1884 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4066 0.7735 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6880 1.1885 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6881 2.0183 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4066 2.4332 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0306 0.7735 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7493 1.1884 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7493 2.0182 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0306 2.4332 0.0000 O 0 3 0 0 0 0 0 0 0 0 0 0
1.4676 2.4330 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2002 2.0101 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9325 2.4331 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9325 3.2787 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2002 3.7016 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4676 3.2787 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8437 2.4330 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3.6147 3.6726 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.4067 -0.0560 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.5688 0.7300 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.1073 -3.0386 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7608 -3.6386 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4271 -3.4482 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0975 -3.6386 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4441 -3.0386 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7776 -3.2289 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.3515 -3.0386 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4016 -0.0293 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7087 -0.0294 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2067 -0.5113 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.3769 -1.1869 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0700 -1.1870 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5719 -0.7051 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1128 0.4870 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3.3480 -0.7051 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3.2548 -1.8767 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.7032 -1.7244 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2907 -2.3432 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.1045 -3.4363 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.8641 -4.0113 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.0975 -4.2426 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.8767 -0.1265 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3970 -0.7594 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7065 -0.4908 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0402 -0.4838 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5244 0.0004 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.1286 -0.3184 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.5549 -0.3083 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.0643 -0.7594 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.9754 -0.9129 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.2480 -4.2139 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1844 -4.9630 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.0437 -4.2176 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4424 -4.9213 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1885 -4.9267 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6036 -4.2173 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4334 -4.2212 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8485 -4.9343 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4334 -5.6435 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6035 -5.6397 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.6393 -4.9343 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.7586 0.3116 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.9173 -0.2598 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3.6253 2.0331 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
4.9173 2.0330 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2002 4.4844 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.7705 5.6435 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0 0 0 0
2 3 2 0 0 0 0
3 4 1 0 0 0 0
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
8 9 1 0 0 0 0
9 10 2 0 0 0 0
10 5 1 0 0 0 0
9 11 1 0 0 0 0
11 12 2 0 0 0 0
12 13 1 0 0 0 0
13 14 2 0 0 0 0
14 15 1 0 0 0 0
15 16 2 0 0 0 0
16 11 1 0 0 0 0
1 17 1 0 0 0 0
14 18 1 0 0 0 0
3 19 1 0 0 0 0
20 8 1 0 0 0 0
21 22 1 0 0 0 0
22 23 1 1 0 0 0
23 24 1 1 0 0 0
25 24 1 1 0 0 0
25 26 1 0 0 0 0
26 21 1 0 0 0 0
21 27 1 0 0 0 0
28 29 1 0 0 0 0
29 30 1 1 0 0 0
30 31 1 1 0 0 0
32 31 1 1 0 0 0
32 33 1 0 0 0 0
33 28 1 0 0 0 0
28 34 1 0 0 0 0
33 35 1 0 0 0 0
32 36 1 0 0 0 0
31 37 1 0 0 0 0
25 38 1 0 0 0 0
37 38 1 0 0 0 0
22 39 1 0 0 0 0
23 40 1 0 0 0 0
24 41 1 0 0 0 0
29 20 1 0 0 0 0
42 43 1 1 0 0 0
43 44 1 1 0 0 0
45 44 1 1 0 0 0
45 46 1 0 0 0 0
46 47 1 0 0 0 0
47 42 1 0 0 0 0
42 48 1 0 0 0 0
43 49 1 0 0 0 0
44 50 1 0 0 0 0
45 19 1 0 0 0 0
51 52 2 0 0 0 0
51 53 1 0 0 0 0
53 54 2 0 0 0 0
54 55 1 0 0 0 0
55 56 2 0 0 0 0
56 57 1 0 0 0 0
57 58 2 0 0 0 0
58 59 1 0 0 0 0
59 60 2 0 0 0 0
60 55 1 0 0 0 0
58 61 1 0 0 0 0
51 39 1 0 0 0 0
62 63 1 0 0 0 0
47 62 1 0 0 0 0
64 65 1 0 0 0 0
13 64 1 0 0 0 0
66 67 1 0 0 0 0
15 66 1 0 0 0 0
M CHG 1 10 1
M STY 1 1 SUP
M SLB 1 1 1
M SAL 1 2 62 63
M SBL 1 1 69
M SMT 1 ^ CH2OH
M SBV 1 69 0.6300 -0.6300
M STY 1 2 SUP
M SLB 1 2 2
M SAL 2 2 64 65
M SBL 2 1 71
M SMT 2 OCH3
M SBV 2 71 -0.6929 0.4000
M STY 1 3 SUP
M SLB 1 3 3
M SAL 3 2 66 67
M SBL 3 1 73
M SMT 3 OCH3
M SBV 3 73 0.0000 -0.7828
S SKP 5
ID FL7AAIGL0022
FORMULA C44H51O23
EXACTMASS 947.282112938
AVERAGEMASS 947.86194
SMILES OC(C(OC(=O)C=Cc(c7)ccc(O)c7)6)C(C(OC6C)OCC(C(O)5)OC(C(C5O)O)Oc(c2c(c4)cc(OC)c(O)c4OC)cc(c(OC(O3)C(O)C(O)C(C3CO)O)1)c([o+1]2)cc(O)c1)O
M END
