Mol:FL5FAAGI0008
From Metabolomics.JP
(Difference between revisions)
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| − | Copyright: ARM project http://www.metabolome.jp/ | + | Copyright: ARM project http://www.metabolome.jp/ |
| − | 47 51 0 0 0 0 0 0 0 0999 V2000 | + | 47 51 0 0 0 0 0 0 0 0999 V2000 |
| − | -0.7394 0.5043 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -0.7394 0.5043 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -0.7394 -0.1380 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -0.7394 -0.1380 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -0.1831 -0.4592 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -0.1831 -0.4592 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 0.3732 -0.1380 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 0.3732 -0.1380 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 0.3732 0.5043 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 0.3732 0.5043 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -0.1831 0.8255 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -0.1831 0.8255 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 0.9295 -0.4592 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 0.9295 -0.4592 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 1.4858 -0.1380 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 1.4858 -0.1380 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 1.4858 0.5043 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 1.4858 0.5043 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 0.9295 0.8255 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | 0.9295 0.8255 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 0.9295 -0.9600 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | 0.9295 -0.9600 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 2.0419 0.8254 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 2.0419 0.8254 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 2.6088 0.4981 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 2.6088 0.4981 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 3.1758 0.8254 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 3.1758 0.8254 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 3.1758 1.4801 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 3.1758 1.4801 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 2.6088 1.8074 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 2.6088 1.8074 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 2.0419 1.4801 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 2.0419 1.4801 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -1.2955 0.8254 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | -1.2955 0.8254 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 3.7426 1.8073 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | 3.7426 1.8073 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 1.8799 -0.5269 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | 1.8799 -0.5269 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -0.1831 -1.1013 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | -0.1831 -1.1013 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -0.1831 1.4676 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -0.1831 1.4676 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -0.7392 1.7887 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -0.7392 1.7887 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -0.7392 2.4308 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -0.7392 2.4308 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -0.1831 2.7519 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -0.1831 2.7519 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -1.2953 2.7519 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -1.2953 2.7519 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 2.6274 -1.9607 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 2.6274 -1.9607 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 3.1628 -2.2698 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 3.1628 -2.2698 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 2.9929 -1.6753 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 2.9929 -1.6753 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 3.1628 -1.0773 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | 3.1628 -1.0773 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 2.6274 -0.7681 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 2.6274 -0.7681 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 2.7972 -1.3626 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 2.7972 -1.3626 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 3.4538 -1.3626 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | 3.4538 -1.3626 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 2.7649 -2.4739 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | 2.7649 -2.4739 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 3.0336 -2.7519 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | 3.0336 -2.7519 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 3.5215 -1.9805 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 3.5215 -1.9805 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -3.2288 0.7489 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -3.2288 0.7489 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -2.8576 0.2589 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -2.8576 0.2589 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -2.3231 0.4668 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -2.3231 0.4668 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -1.8074 0.4723 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -1.8074 0.4723 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -2.1821 0.8472 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | -2.1821 0.8472 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -2.6497 0.6004 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -2.6497 0.6004 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -3.7426 0.4522 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | -3.7426 0.4522 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -3.4362 0.2307 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | -3.4362 0.2307 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -2.0169 -0.0474 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | -2.0169 -0.0474 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -3.0482 1.3846 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -3.0482 1.3846 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -2.2513 1.1710 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | -2.2513 1.1710 0.0000 O 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 1 0 0 0 0 | + | 7 8 1 0 0 0 0 |
| − | 8 9 2 0 0 0 0 | + | 8 9 2 0 0 0 0 |
| − | 9 10 1 0 0 0 0 | + | 9 10 1 0 0 0 0 |
| − | 10 5 1 0 0 0 0 | + | 10 5 1 0 0 0 0 |
| − | 7 11 2 0 0 0 0 | + | 7 11 2 0 0 0 0 |
| − | 9 12 1 0 0 0 0 | + | 9 12 1 0 0 0 0 |
| − | 12 13 2 0 0 0 0 | + | 12 13 2 0 0 0 0 |
| − | 13 14 1 0 0 0 0 | + | 13 14 1 0 0 0 0 |
| − | 14 15 2 0 0 0 0 | + | 14 15 2 0 0 0 0 |
| − | 15 16 1 0 0 0 0 | + | 15 16 1 0 0 0 0 |
| − | 16 17 2 0 0 0 0 | + | 16 17 2 0 0 0 0 |
| − | 17 12 1 0 0 0 0 | + | 17 12 1 0 0 0 0 |
| − | 1 18 1 0 0 0 0 | + | 1 18 1 0 0 0 0 |
| − | 15 19 1 0 0 0 0 | + | 15 19 1 0 0 0 0 |
| − | 8 20 1 0 0 0 0 | + | 8 20 1 0 0 0 0 |
| − | 3 21 1 0 0 0 0 | + | 3 21 1 0 0 0 0 |
| − | 6 22 1 0 0 0 0 | + | 6 22 1 0 0 0 0 |
| − | 22 23 1 0 0 0 0 | + | 22 23 1 0 0 0 0 |
| − | 23 24 2 0 0 0 0 | + | 23 24 2 0 0 0 0 |
| − | 24 25 1 0 0 0 0 | + | 24 25 1 0 0 0 0 |
| − | 24 26 1 0 0 0 0 | + | 24 26 1 0 0 0 0 |
| − | 28 27 1 1 0 0 0 | + | 28 27 1 1 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 |
| − | 30 31 1 0 0 0 0 | + | 30 31 1 0 0 0 0 |
| − | 31 32 1 1 0 0 0 | + | 31 32 1 1 0 0 0 |
| − | 32 27 1 1 0 0 0 | + | 32 27 1 1 0 0 0 |
| − | 32 33 1 0 0 0 0 | + | 32 33 1 0 0 0 0 |
| − | 27 34 1 0 0 0 0 | + | 27 34 1 0 0 0 0 |
| − | 28 35 1 0 0 0 0 | + | 28 35 1 0 0 0 0 |
| − | 29 36 1 0 0 0 0 | + | 29 36 1 0 0 0 0 |
| − | 31 20 1 0 0 0 0 | + | 31 20 1 0 0 0 0 |
| − | 37 38 1 1 0 0 0 | + | 37 38 1 1 0 0 0 |
| − | 38 39 1 1 0 0 0 | + | 38 39 1 1 0 0 0 |
| − | 40 39 1 1 0 0 0 | + | 40 39 1 1 0 0 0 |
| − | 40 41 1 0 0 0 0 | + | 40 41 1 0 0 0 0 |
| − | 41 42 1 0 0 0 0 | + | 41 42 1 0 0 0 0 |
| − | 42 37 1 0 0 0 0 | + | 42 37 1 0 0 0 0 |
| − | 37 43 1 0 0 0 0 | + | 37 43 1 0 0 0 0 |
| − | 38 44 1 0 0 0 0 | + | 38 44 1 0 0 0 0 |
| − | 39 45 1 0 0 0 0 | + | 39 45 1 0 0 0 0 |
| − | 40 18 1 0 0 0 0 | + | 40 18 1 0 0 0 0 |
| − | 42 46 1 0 0 0 0 | + | 42 46 1 0 0 0 0 |
| − | 46 47 1 0 0 0 0 | + | 46 47 1 0 0 0 0 |
| − | M STY 1 1 SUP | + | M STY 1 1 SUP |
| − | M SLB 1 1 1 | + | M SLB 1 1 1 |
| − | M SAL 1 2 46 47 | + | M SAL 1 2 46 47 |
| − | M SBL 1 1 50 | + | M SBL 1 1 50 |
| − | M SMT 1 ^CH2OH | + | M SMT 1 ^CH2OH |
| − | M SBV 1 50 -5.7538 5.1454 | + | M SBV 1 50 -5.7538 5.1454 |
| − | S SKP 8 | + | S SKP 8 |
| − | ID FL5FAAGI0008 | + | ID FL5FAAGI0008 |
| − | KNApSAcK_ID C00005811 | + | KNApSAcK_ID C00005811 |
| − | NAME Epimedoside A | + | NAME Epimedoside A |
| − | CAS_RN 39012-04-9 | + | CAS_RN 39012-04-9 |
| − | FORMULA C32H38O15 | + | FORMULA C32H38O15 |
| − | EXACTMASS 662.221070546 | + | EXACTMASS 662.221070546 |
| − | AVERAGEMASS 662.6351199999999 | + | AVERAGEMASS 662.6351199999999 |
| − | SMILES C(C(O)1)(O)C(Oc(c5)c(CC=C(C)C)c(c3c5O)OC(c(c4)ccc(c4)O)=C(C3=O)OC(C2O)OC(C)C(O)C2O)OC(C(O)1)CO | + | SMILES C(C(O)1)(O)C(Oc(c5)c(CC=C(C)C)c(c3c5O)OC(c(c4)ccc(c4)O)=C(C3=O)OC(C2O)OC(C)C(O)C2O)OC(C(O)1)CO |
M END | M END | ||
| − | |||
Latest revision as of 09:00, 14 March 2009
Copyright: ARM project http://www.metabolome.jp/
47 51 0 0 0 0 0 0 0 0999 V2000
-0.7394 0.5043 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7394 -0.1380 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1831 -0.4592 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3732 -0.1380 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3732 0.5043 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1831 0.8255 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9295 -0.4592 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4858 -0.1380 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4858 0.5043 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9295 0.8255 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.9295 -0.9600 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.0419 0.8254 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6088 0.4981 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1758 0.8254 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1758 1.4801 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6088 1.8074 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0419 1.4801 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2955 0.8254 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3.7426 1.8073 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.8799 -0.5269 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.1831 -1.1013 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.1831 1.4676 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7392 1.7887 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7392 2.4308 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1831 2.7519 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2953 2.7519 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6274 -1.9607 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1628 -2.2698 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9929 -1.6753 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1628 -1.0773 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.6274 -0.7681 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7972 -1.3626 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4538 -1.3626 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.7649 -2.4739 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3.0336 -2.7519 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3.5215 -1.9805 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2288 0.7489 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8576 0.2589 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3231 0.4668 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8074 0.4723 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1821 0.8472 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.6497 0.6004 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7426 0.4522 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.4362 0.2307 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.0169 -0.0474 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.0482 1.3846 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2513 1.1710 0.0000 O 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 1 0 0 0 0
8 9 2 0 0 0 0
9 10 1 0 0 0 0
10 5 1 0 0 0 0
7 11 2 0 0 0 0
9 12 1 0 0 0 0
12 13 2 0 0 0 0
13 14 1 0 0 0 0
14 15 2 0 0 0 0
15 16 1 0 0 0 0
16 17 2 0 0 0 0
17 12 1 0 0 0 0
1 18 1 0 0 0 0
15 19 1 0 0 0 0
8 20 1 0 0 0 0
3 21 1 0 0 0 0
6 22 1 0 0 0 0
22 23 1 0 0 0 0
23 24 2 0 0 0 0
24 25 1 0 0 0 0
24 26 1 0 0 0 0
28 27 1 1 0 0 0
28 29 1 0 0 0 0
29 30 1 0 0 0 0
30 31 1 0 0 0 0
31 32 1 1 0 0 0
32 27 1 1 0 0 0
32 33 1 0 0 0 0
27 34 1 0 0 0 0
28 35 1 0 0 0 0
29 36 1 0 0 0 0
31 20 1 0 0 0 0
37 38 1 1 0 0 0
38 39 1 1 0 0 0
40 39 1 1 0 0 0
40 41 1 0 0 0 0
41 42 1 0 0 0 0
42 37 1 0 0 0 0
37 43 1 0 0 0 0
38 44 1 0 0 0 0
39 45 1 0 0 0 0
40 18 1 0 0 0 0
42 46 1 0 0 0 0
46 47 1 0 0 0 0
M STY 1 1 SUP
M SLB 1 1 1
M SAL 1 2 46 47
M SBL 1 1 50
M SMT 1 ^CH2OH
M SBV 1 50 -5.7538 5.1454
S SKP 8
ID FL5FAAGI0008
KNApSAcK_ID C00005811
NAME Epimedoside A
CAS_RN 39012-04-9
FORMULA C32H38O15
EXACTMASS 662.221070546
AVERAGEMASS 662.6351199999999
SMILES C(C(O)1)(O)C(Oc(c5)c(CC=C(C)C)c(c3c5O)OC(c(c4)ccc(c4)O)=C(C3=O)OC(C2O)OC(C)C(O)C2O)OC(C(O)1)CO
M END
