Mol:FL5FECGS0032
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 |
| − | -1.1019 0.1839 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -1.1019 0.1839 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -1.1019 -0.4584 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -1.1019 -0.4584 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -0.5456 -0.7796 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -0.5456 -0.7796 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 0.0107 -0.4584 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 0.0107 -0.4584 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 0.0107 0.1839 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 0.0107 0.1839 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -0.5456 0.5051 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -0.5456 0.5051 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 0.5670 -0.7796 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 0.5670 -0.7796 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 1.1233 -0.4584 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 1.1233 -0.4584 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 1.1233 0.1839 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 1.1233 0.1839 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 0.5670 0.5051 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | 0.5670 0.5051 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 0.5670 -1.2805 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | 0.5670 -1.2805 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 1.6794 0.5050 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 1.6794 0.5050 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 2.2463 0.1776 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 2.2463 0.1776 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 2.8133 0.5050 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 2.8133 0.5050 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 2.8133 1.1597 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 2.8133 1.1597 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 2.2463 1.4870 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 2.2463 1.4870 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 1.6794 1.1597 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 1.6794 1.1597 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -0.5456 -1.4217 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | -0.5456 -1.4217 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 2.2463 2.1415 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | 2.2463 2.1415 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -1.6144 -0.9709 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | -1.6144 -0.9709 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -3.5913 -1.3453 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 | + | -3.5913 -1.3453 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 |
| − | -3.2201 -1.8353 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 | + | -3.2201 -1.8353 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 |
| − | -2.6856 -1.6274 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 | + | -2.6856 -1.6274 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 |
| − | -2.1698 -1.6218 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 | + | -2.1698 -1.6218 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 |
| − | -2.5446 -1.2470 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | -2.5446 -1.2470 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -3.0122 -1.4938 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 | + | -3.0122 -1.4938 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 |
| − | -4.1822 -1.2936 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | -4.1822 -1.2936 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -3.5705 -2.2965 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | -3.5705 -2.2965 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -2.3793 -2.1415 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | -2.3793 -2.1415 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -3.2101 -0.6273 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -3.2101 -0.6273 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -4.1657 -0.3327 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | -4.1657 -0.3327 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -1.4592 0.8027 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | -1.4592 0.8027 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -1.9592 1.6687 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -1.9592 1.6687 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 3.3906 1.4930 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | 3.3906 1.4930 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 4.1051 1.0805 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 4.1051 1.0805 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 1.9893 -0.9584 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | 1.9893 -0.9584 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 2.8554 -1.4583 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 2.8554 -1.4583 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 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 |
| − | 16 19 1 0 0 0 0 | + | 16 19 1 0 0 0 0 |
| − | 2 20 1 0 0 0 0 | + | 2 20 1 0 0 0 0 |
| − | 21 22 1 1 0 0 0 | + | 21 22 1 1 0 0 0 |
| − | 22 23 1 1 0 0 0 | + | 22 23 1 1 0 0 0 |
| − | 24 23 1 1 0 0 0 | + | 24 23 1 1 0 0 0 |
| − | 24 25 1 0 0 0 0 | + | 24 25 1 0 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 |
| − | 22 28 1 0 0 0 0 | + | 22 28 1 0 0 0 0 |
| − | 23 29 1 0 0 0 0 | + | 23 29 1 0 0 0 0 |
| − | 24 20 1 0 0 0 0 | + | 24 20 1 0 0 0 0 |
| − | 26 30 1 0 0 0 0 | + | 26 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 |
| − | 8 36 1 0 0 0 0 | + | 8 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 30 31 | + | M SAL 4 2 30 31 |
| − | M SBL 4 1 33 | + | M SBL 4 1 33 |
| − | M SMT 4 CH2OH | + | M SMT 4 CH2OH |
| − | M SVB 4 33 -3.2101 -0.6273 | + | M SVB 4 33 -3.2101 -0.6273 |
| − | M STY 1 3 SUP | + | M STY 1 3 SUP |
| − | M SLB 1 3 3 | + | M SLB 1 3 3 |
| − | M SAL 3 2 36 37 | + | M SAL 3 2 36 37 |
| − | M SBL 3 1 39 | + | M SBL 3 1 39 |
| − | M SMT 3 OCH3 | + | M SMT 3 OCH3 |
| − | M SVB 3 39 1.3221 -0.6647 | + | M SVB 3 39 1.3221 -0.6647 |
| − | M STY 1 2 SUP | + | M STY 1 2 SUP |
| − | M SLB 1 2 2 | + | M SLB 1 2 2 |
| − | M SAL 2 2 34 35 | + | M SAL 2 2 34 35 |
| − | M SBL 2 1 37 | + | M SBL 2 1 37 |
| − | M SMT 2 OCH3 | + | M SMT 2 OCH3 |
| − | M SVB 2 37 3.3906 1.493 | + | M SVB 2 37 3.3906 1.493 |
| − | M STY 1 1 SUP | + | M STY 1 1 SUP |
| − | M SLB 1 1 1 | + | M SLB 1 1 1 |
| − | M SAL 1 2 32 33 | + | M SAL 1 2 32 33 |
| − | M SBL 1 1 35 | + | M SBL 1 1 35 |
| − | M SMT 1 OCH3 | + | M SMT 1 OCH3 |
| − | M SVB 1 35 -1.4592 0.8027 | + | M SVB 1 35 -1.4592 0.8027 |
| − | S SKP 8 | + | S SKP 8 |
| − | ID FL5FECGS0032 | + | ID FL5FECGS0032 |
| − | KNApSAcK_ID C00005678 | + | KNApSAcK_ID C00005678 |
| − | NAME Oxyayanin B 6-glucoside | + | NAME Oxyayanin B 6-glucoside |
| − | CAS_RN 71827-16-2 | + | CAS_RN 71827-16-2 |
| − | FORMULA C24H26O13 | + | FORMULA C24H26O13 |
| − | EXACTMASS 522.137340918 | + | EXACTMASS 522.137340918 |
| − | AVERAGEMASS 522.45544 | + | AVERAGEMASS 522.45544 |
| − | SMILES C(C([C@H](O)1)O[C@@H](Oc(c4O)c(OC)cc(c43)OC(=C(OC)C3=O)c(c2)ccc(c2O)OC)[C@H]([C@H]1O)O)O | + | SMILES C(C([C@H](O)1)O[C@@H](Oc(c4O)c(OC)cc(c43)OC(=C(OC)C3=O)c(c2)ccc(c2O)OC)[C@H]([C@H]1O)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
-1.1019 0.1839 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1019 -0.4584 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5456 -0.7796 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0107 -0.4584 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0107 0.1839 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5456 0.5051 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5670 -0.7796 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1233 -0.4584 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1233 0.1839 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5670 0.5051 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.5670 -1.2805 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.6794 0.5050 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2463 0.1776 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8133 0.5050 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8133 1.1597 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2463 1.4870 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6794 1.1597 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5456 -1.4217 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.2463 2.1415 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.6144 -0.9709 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.5913 -1.3453 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.2201 -1.8353 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.6856 -1.6274 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.1698 -1.6218 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.5446 -1.2470 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.0122 -1.4938 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0
-4.1822 -1.2936 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.5705 -2.2965 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.3793 -2.1415 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.2101 -0.6273 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1657 -0.3327 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.4592 0.8027 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.9592 1.6687 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3906 1.4930 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
4.1051 1.0805 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9893 -0.9584 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.8554 -1.4583 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 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
16 19 1 0 0 0 0
2 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
24 25 1 0 0 0 0
25 26 1 0 0 0 0
26 21 1 0 0 0 0
21 27 1 0 0 0 0
22 28 1 0 0 0 0
23 29 1 0 0 0 0
24 20 1 0 0 0 0
26 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
8 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 30 31
M SBL 4 1 33
M SMT 4 CH2OH
M SVB 4 33 -3.2101 -0.6273
M STY 1 3 SUP
M SLB 1 3 3
M SAL 3 2 36 37
M SBL 3 1 39
M SMT 3 OCH3
M SVB 3 39 1.3221 -0.6647
M STY 1 2 SUP
M SLB 1 2 2
M SAL 2 2 34 35
M SBL 2 1 37
M SMT 2 OCH3
M SVB 2 37 3.3906 1.493
M STY 1 1 SUP
M SLB 1 1 1
M SAL 1 2 32 33
M SBL 1 1 35
M SMT 1 OCH3
M SVB 1 35 -1.4592 0.8027
S SKP 8
ID FL5FECGS0032
KNApSAcK_ID C00005678
NAME Oxyayanin B 6-glucoside
CAS_RN 71827-16-2
FORMULA C24H26O13
EXACTMASS 522.137340918
AVERAGEMASS 522.45544
SMILES C(C([C@H](O)1)O[C@@H](Oc(c4O)c(OC)cc(c43)OC(=C(OC)C3=O)c(c2)ccc(c2O)OC)[C@H]([C@H]1O)O)O
M END
