Mol:FL5FECGS0033
From Metabolomics.JP
(Difference between revisions)
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| − | Copyright: ARM project http://www.metabolome.jp/ | + | Copyright: ARM project http://www.metabolome.jp/ |
| − | 37 40 0 0 0 0 0 0 0 0999 V2000 | + | 37 40 0 0 0 0 0 0 0 0999 V2000 |
| − | -2.4124 -1.1476 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -2.4124 -1.1476 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -2.4124 -1.7900 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -2.4124 -1.7900 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -1.8561 -2.1112 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -1.8561 -2.1112 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -1.2998 -1.7900 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -1.2998 -1.7900 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -1.2998 -1.1476 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -1.2998 -1.1476 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -1.8561 -0.8264 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -1.8561 -0.8264 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -0.7435 -2.1112 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -0.7435 -2.1112 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -0.1872 -1.7900 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -0.1872 -1.7900 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -0.1872 -1.1476 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -0.1872 -1.1476 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -0.7435 -0.8264 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | -0.7435 -0.8264 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -0.7435 -3.1112 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | -0.7435 -3.1112 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 0.5133 -0.7028 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 0.5133 -0.7028 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 1.0802 -1.0301 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 1.0802 -1.0301 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 1.6472 -0.7028 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 1.6472 -0.7028 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 1.6472 -0.0481 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 1.6472 -0.0481 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 1.0802 0.2792 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 1.0802 0.2792 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 0.5133 -0.0481 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 0.5133 -0.0481 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -1.8561 -2.7533 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | -1.8561 -2.7533 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 1.0802 0.9337 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | 1.0802 0.9337 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -0.2750 2.5765 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 | + | -0.2750 2.5765 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 |
| − | -0.4170 2.0467 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 | + | -0.4170 2.0467 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 |
| − | 0.0565 1.7698 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 | + | 0.0565 1.7698 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 |
| − | 0.3307 1.2948 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 | + | 0.3307 1.2948 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 |
| − | 0.4727 1.8246 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | 0.4727 1.8246 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -0.0008 2.1015 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 | + | -0.0008 2.1015 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 |
| − | -0.2750 2.9302 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | -0.2750 2.9302 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -0.8082 1.9419 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | -0.8082 1.9419 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -0.2689 1.4967 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | -0.2689 1.4967 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -2.9685 -2.1110 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | -2.9685 -2.1110 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 0.2112 -2.6324 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | 0.2112 -2.6324 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 0.6387 -3.5364 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 0.6387 -3.5364 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -2.7696 -0.5289 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | -2.7696 -0.5289 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -3.2696 0.3371 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -3.2696 0.3371 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 2.2540 0.3022 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | 2.2540 0.3022 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 2.9685 -0.1103 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 2.9685 -0.1103 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 0.6650 2.3356 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 0.6650 2.3356 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 0.8494 3.3184 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | 0.8494 3.3184 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 |
| − | 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 |
| − | 3 18 1 0 0 0 0 | + | 3 18 1 0 0 0 0 |
| − | 4 3 1 0 0 0 0 | + | 4 3 1 0 0 0 0 |
| − | 16 19 1 0 0 0 0 | + | 16 19 1 0 0 0 0 |
| − | 20 21 1 1 0 0 0 | + | 20 21 1 1 0 0 0 |
| − | 21 22 1 1 0 0 0 | + | 21 22 1 1 0 0 0 |
| − | 23 22 1 1 0 0 0 | + | 23 22 1 1 0 0 0 |
| − | 23 24 1 0 0 0 0 | + | 23 24 1 0 0 0 0 |
| − | 24 25 1 0 0 0 0 | + | 24 25 1 0 0 0 0 |
| − | 25 20 1 0 0 0 0 | + | 25 20 1 0 0 0 0 |
| − | 20 26 1 0 0 0 0 | + | 20 26 1 0 0 0 0 |
| − | 21 27 1 0 0 0 0 | + | 21 27 1 0 0 0 0 |
| − | 22 28 1 0 0 0 0 | + | 22 28 1 0 0 0 0 |
| − | 19 23 1 0 0 0 0 | + | 19 23 1 0 0 0 0 |
| − | 2 29 1 0 0 0 0 | + | 2 29 1 0 0 0 0 |
| − | 8 30 1 0 0 0 0 | + | 8 30 1 0 0 0 0 |
| − | 30 31 1 0 0 0 0 | + | 30 31 1 0 0 0 0 |
| − | 1 32 1 0 0 0 0 | + | 1 32 1 0 0 0 0 |
| − | 32 33 1 0 0 0 0 | + | 32 33 1 0 0 0 0 |
| − | 15 34 1 0 0 0 0 | + | 15 34 1 0 0 0 0 |
| − | 34 35 1 0 0 0 0 | + | 34 35 1 0 0 0 0 |
| − | 25 36 1 0 0 0 0 | + | 25 36 1 0 0 0 0 |
| − | 36 37 1 0 0 0 0 | + | 36 37 1 0 0 0 0 |
| − | M STY 1 4 SUP | + | M STY 1 4 SUP |
| − | M SLB 1 4 4 | + | M SLB 1 4 4 |
| − | M SAL 4 2 36 37 | + | M SAL 4 2 36 37 |
| − | M SBL 4 1 39 | + | M SBL 4 1 39 |
| − | M SMT 4 CH2OH | + | M SMT 4 CH2OH |
| − | M SVB 4 39 0.665 2.3356 | + | M SVB 4 39 0.665 2.3356 |
| − | M STY 1 3 SUP | + | M STY 1 3 SUP |
| − | M SLB 1 3 3 | + | M SLB 1 3 3 |
| − | M SAL 3 2 34 35 | + | M SAL 3 2 34 35 |
| − | M SBL 3 1 37 | + | M SBL 3 1 37 |
| − | M SMT 3 OCH3 | + | M SMT 3 OCH3 |
| − | M SVB 3 37 2.254 0.3022 | + | M SVB 3 37 2.254 0.3022 |
| − | M STY 1 2 SUP | + | M STY 1 2 SUP |
| − | M SLB 1 2 2 | + | M SLB 1 2 2 |
| − | M SAL 2 2 32 33 | + | M SAL 2 2 32 33 |
| − | M SBL 2 1 35 | + | M SBL 2 1 35 |
| − | M SMT 2 OCH3 | + | M SMT 2 OCH3 |
| − | M SVB 2 35 -2.7696 -0.5289 | + | M SVB 2 35 -2.7696 -0.5289 |
| − | M STY 1 1 SUP | + | M STY 1 1 SUP |
| − | M SLB 1 1 1 | + | M SLB 1 1 1 |
| − | M SAL 1 2 30 31 | + | M SAL 1 2 30 31 |
| − | M SBL 1 1 33 | + | M SBL 1 1 33 |
| − | M SMT 1 OCH3 | + | M SMT 1 OCH3 |
| − | M SVB 1 33 0.2112 -2.6324 | + | M SVB 1 33 0.2112 -2.6324 |
| − | S SKP 8 | + | S SKP 8 |
| − | ID FL5FECGS0033 | + | ID FL5FECGS0033 |
| − | KNApSAcK_ID C00005679 | + | KNApSAcK_ID C00005679 |
| − | NAME Oxyayanin B 3'-glucoside | + | NAME Oxyayanin B 3'-glucoside |
| − | CAS_RN 71827-12-8 | + | CAS_RN 71827-12-8 |
| − | FORMULA C24H26O13 | + | FORMULA C24H26O13 |
| − | EXACTMASS 522.137340918 | + | EXACTMASS 522.137340918 |
| − | AVERAGEMASS 522.45544 | + | AVERAGEMASS 522.45544 |
| − | SMILES COc(c4O)cc(O1)c(c4O)C(C(OC)=C1c(c2)ccc(OC)c2O[C@H](O3)[C@H]([C@@H](O)[C@H](C3CO)O)O)=O | + | SMILES COc(c4O)cc(O1)c(c4O)C(C(OC)=C1c(c2)ccc(OC)c2O[C@H](O3)[C@H]([C@@H](O)[C@H](C3CO)O)O)=O |
M END | M END | ||
| − | |||
Latest revision as of 09:00, 14 March 2009
Copyright: ARM project http://www.metabolome.jp/
37 40 0 0 0 0 0 0 0 0999 V2000
-2.4124 -1.1476 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4124 -1.7900 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8561 -2.1112 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2998 -1.7900 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2998 -1.1476 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8561 -0.8264 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7435 -2.1112 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1872 -1.7900 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1872 -1.1476 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7435 -0.8264 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.7435 -3.1112 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.5133 -0.7028 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0802 -1.0301 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6472 -0.7028 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6472 -0.0481 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0802 0.2792 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5133 -0.0481 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8561 -2.7533 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.0802 0.9337 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.2750 2.5765 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.4170 2.0467 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
0.0565 1.7698 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
0.3307 1.2948 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
0.4727 1.8246 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.0008 2.1015 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0
-0.2750 2.9302 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.8082 1.9419 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.2689 1.4967 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.9685 -2.1110 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.2112 -2.6324 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.6387 -3.5364 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7696 -0.5289 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.2696 0.3371 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2540 0.3022 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.9685 -0.1103 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6650 2.3356 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8494 3.3184 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
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
3 18 1 0 0 0 0
4 3 1 0 0 0 0
16 19 1 0 0 0 0
20 21 1 1 0 0 0
21 22 1 1 0 0 0
23 22 1 1 0 0 0
23 24 1 0 0 0 0
24 25 1 0 0 0 0
25 20 1 0 0 0 0
20 26 1 0 0 0 0
21 27 1 0 0 0 0
22 28 1 0 0 0 0
19 23 1 0 0 0 0
2 29 1 0 0 0 0
8 30 1 0 0 0 0
30 31 1 0 0 0 0
1 32 1 0 0 0 0
32 33 1 0 0 0 0
15 34 1 0 0 0 0
34 35 1 0 0 0 0
25 36 1 0 0 0 0
36 37 1 0 0 0 0
M STY 1 4 SUP
M SLB 1 4 4
M SAL 4 2 36 37
M SBL 4 1 39
M SMT 4 CH2OH
M SVB 4 39 0.665 2.3356
M STY 1 3 SUP
M SLB 1 3 3
M SAL 3 2 34 35
M SBL 3 1 37
M SMT 3 OCH3
M SVB 3 37 2.254 0.3022
M STY 1 2 SUP
M SLB 1 2 2
M SAL 2 2 32 33
M SBL 2 1 35
M SMT 2 OCH3
M SVB 2 35 -2.7696 -0.5289
M STY 1 1 SUP
M SLB 1 1 1
M SAL 1 2 30 31
M SBL 1 1 33
M SMT 1 OCH3
M SVB 1 33 0.2112 -2.6324
S SKP 8
ID FL5FECGS0033
KNApSAcK_ID C00005679
NAME Oxyayanin B 3'-glucoside
CAS_RN 71827-12-8
FORMULA C24H26O13
EXACTMASS 522.137340918
AVERAGEMASS 522.45544
SMILES COc(c4O)cc(O1)c(c4O)C(C(OC)=C1c(c2)ccc(OC)c2O[C@H](O3)[C@H]([C@@H](O)[C@H](C3CO)O)O)=O
M END
