Mol:FL5FCDGL0003
From Metabolomics.JP
(Difference between revisions)
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| − | Copyright: ARM project http://www.metabolome.jp/ | + | Copyright: ARM project http://www.metabolome.jp/ |
| − | 38 41 0 0 0 0 0 0 0 0999 V2000 | + | 38 41 0 0 0 0 0 0 0 0999 V2000 |
| − | -3.4139 0.4798 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -3.4139 0.4798 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -3.4139 -0.1625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -3.4139 -0.1625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -2.8576 -0.4837 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -2.8576 -0.4837 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -2.3013 -0.1625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -2.3013 -0.1625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -2.3013 0.4798 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -2.3013 0.4798 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -2.8576 0.8010 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -2.8576 0.8010 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -1.7450 -0.4837 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -1.7450 -0.4837 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -1.1887 -0.1625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -1.1887 -0.1625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -1.1887 0.4798 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -1.1887 0.4798 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -1.7450 0.8010 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | -1.7450 0.8010 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -1.7450 -0.9846 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | -1.7450 -0.9846 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -0.6326 0.8009 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -0.6326 0.8009 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -0.0657 0.4735 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -0.0657 0.4735 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 0.5013 0.8009 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 0.5013 0.8009 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 0.5013 1.4556 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 0.5013 1.4556 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -0.0657 1.7829 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -0.0657 1.7829 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -0.6326 1.4556 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -0.6326 1.4556 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -0.5406 -0.7128 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | -0.5406 -0.7128 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 0.4077 -1.3724 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 | + | 0.4077 -1.3724 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 |
| − | -0.3677 -1.3725 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 | + | -0.3677 -1.3725 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 |
| − | 0.1896 -1.9115 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | 0.1896 -1.9115 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 0.3800 -2.6676 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 | + | 0.3800 -2.6676 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 |
| − | 1.1554 -2.6676 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 | + | 1.1554 -2.6676 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 |
| − | 0.5982 -2.1285 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 | + | 0.5982 -2.1285 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 |
| − | 0.8915 -0.7957 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | 0.8915 -0.7957 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 1.1358 -2.1284 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | 1.1358 -2.1284 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 1.3200 -3.2819 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | 1.3200 -3.2819 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 1.3673 1.9556 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | 1.3673 1.9556 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -2.8576 -1.1259 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | -2.8576 -1.1259 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 0.6945 -3.2122 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 0.6945 -3.2122 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 0.2889 -4.0131 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | 0.2889 -4.0131 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 0.7014 -4.7276 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 0.7014 -4.7276 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 1.4812 -4.7276 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | 1.4812 -4.7276 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 0.2889 -5.4420 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 0.2889 -5.4420 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 0.2178 2.3590 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | 0.2178 2.3590 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 0.6593 3.2562 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 0.6593 3.2562 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -4.2170 0.4280 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | -4.2170 0.4280 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -4.9922 0.7102 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -4.9922 0.7102 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 |
| − | 19 20 1 0 0 0 0 | + | 19 20 1 0 0 0 0 |
| − | 20 21 1 1 0 0 0 | + | 20 21 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 19 1 0 0 0 0 | + | 24 19 1 0 0 0 0 |
| − | 19 25 1 0 0 0 0 | + | 19 25 1 0 0 0 0 |
| − | 24 26 1 0 0 0 0 | + | 24 26 1 0 0 0 0 |
| − | 23 27 1 0 0 0 0 | + | 23 27 1 0 0 0 0 |
| − | 20 18 1 0 0 0 0 | + | 20 18 1 0 0 0 0 |
| − | 18 8 1 0 0 0 0 | + | 18 8 1 0 0 0 0 |
| − | 22 21 1 1 0 0 0 | + | 22 21 1 1 0 0 0 |
| − | 15 28 1 0 0 0 0 | + | 15 28 1 0 0 0 0 |
| − | 3 29 1 0 0 0 0 | + | 3 29 1 0 0 0 0 |
| − | 22 30 1 0 0 0 0 | + | 22 30 1 0 0 0 0 |
| − | 30 31 1 0 0 0 0 | + | 30 31 1 0 0 0 0 |
| − | 31 32 1 0 0 0 0 | + | 31 32 1 0 0 0 0 |
| − | 32 33 2 0 0 0 0 | + | 32 33 2 0 0 0 0 |
| − | 32 34 1 0 0 0 0 | + | 32 34 1 0 0 0 0 |
| − | 16 35 1 0 0 0 0 | + | 16 35 1 0 0 0 0 |
| − | 35 36 1 0 0 0 0 | + | 35 36 1 0 0 0 0 |
| − | 1 37 1 0 0 0 0 | + | 1 37 1 0 0 0 0 |
| − | 37 38 1 0 0 0 0 | + | 37 38 1 0 0 0 0 |
| − | M STY 1 2 SUP | + | M STY 1 2 SUP |
| − | M SLB 1 2 2 | + | M SLB 1 2 2 |
| − | M SAL 2 2 37 38 | + | M SAL 2 2 37 38 |
| − | M SBL 2 1 40 | + | M SBL 2 1 40 |
| − | M SMT 2 OCH3 | + | M SMT 2 OCH3 |
| − | M SVB 2 40 -3.9698 1.0617 | + | M SVB 2 40 -3.9698 1.0617 |
| − | M STY 1 1 SUP | + | M STY 1 1 SUP |
| − | M SLB 1 1 1 | + | M SLB 1 1 1 |
| − | M SAL 1 2 35 36 | + | M SAL 1 2 35 36 |
| − | M SBL 1 1 38 | + | M SBL 1 1 38 |
| − | M SMT 1 OCH3 | + | M SMT 1 OCH3 |
| − | M SVB 1 38 0.2178 2.359 | + | M SVB 1 38 0.2178 2.359 |
| − | S SKP 8 | + | S SKP 8 |
| − | ID FL5FCDGL0003 | + | ID FL5FCDGL0003 |
| − | KNApSAcK_ID C00006018 | + | KNApSAcK_ID C00006018 |
| − | NAME Rhamnazin 3-(6''-acetylglucoside) | + | NAME Rhamnazin 3-(6''-acetylglucoside) |
| − | CAS_RN 108886-00-6 | + | CAS_RN 108886-00-6 |
| − | FORMULA C25H26O13 | + | FORMULA C25H26O13 |
| − | EXACTMASS 534.137340918 | + | EXACTMASS 534.137340918 |
| − | AVERAGEMASS 534.46614 | + | AVERAGEMASS 534.46614 |
| − | SMILES O(C)c(c4)cc(c(c43)C(C(=C(O3)c(c2)cc(OC)c(c2)O)O[C@H](O1)C(O)C(O)[C@@H](O)[C@H]1COC(C)=O)=O)O | + | SMILES O(C)c(c4)cc(c(c43)C(C(=C(O3)c(c2)cc(OC)c(c2)O)O[C@H](O1)C(O)C(O)[C@@H](O)[C@H]1COC(C)=O)=O)O |
M END | M END | ||
| − | |||
Latest revision as of 09:00, 14 March 2009
Copyright: ARM project http://www.metabolome.jp/
38 41 0 0 0 0 0 0 0 0999 V2000
-3.4139 0.4798 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4139 -0.1625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8576 -0.4837 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3013 -0.1625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3013 0.4798 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8576 0.8010 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7450 -0.4837 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1887 -0.1625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1887 0.4798 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7450 0.8010 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.7450 -0.9846 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.6326 0.8009 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0657 0.4735 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5013 0.8009 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5013 1.4556 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0657 1.7829 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6326 1.4556 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5406 -0.7128 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.4077 -1.3724 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0
-0.3677 -1.3725 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
0.1896 -1.9115 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.3800 -2.6676 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
1.1554 -2.6676 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
0.5982 -2.1285 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0
0.8915 -0.7957 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.1358 -2.1284 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.3200 -3.2819 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.3673 1.9556 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.8576 -1.1259 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.6945 -3.2122 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2889 -4.0131 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.7014 -4.7276 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4812 -4.7276 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.2889 -5.4420 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2178 2.3590 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.6593 3.2562 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2170 0.4280 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.9922 0.7102 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
19 20 1 0 0 0 0
20 21 1 1 0 0 0
23 22 1 1 0 0 0
23 24 1 0 0 0 0
24 19 1 0 0 0 0
19 25 1 0 0 0 0
24 26 1 0 0 0 0
23 27 1 0 0 0 0
20 18 1 0 0 0 0
18 8 1 0 0 0 0
22 21 1 1 0 0 0
15 28 1 0 0 0 0
3 29 1 0 0 0 0
22 30 1 0 0 0 0
30 31 1 0 0 0 0
31 32 1 0 0 0 0
32 33 2 0 0 0 0
32 34 1 0 0 0 0
16 35 1 0 0 0 0
35 36 1 0 0 0 0
1 37 1 0 0 0 0
37 38 1 0 0 0 0
M STY 1 2 SUP
M SLB 1 2 2
M SAL 2 2 37 38
M SBL 2 1 40
M SMT 2 OCH3
M SVB 2 40 -3.9698 1.0617
M STY 1 1 SUP
M SLB 1 1 1
M SAL 1 2 35 36
M SBL 1 1 38
M SMT 1 OCH3
M SVB 1 38 0.2178 2.359
S SKP 8
ID FL5FCDGL0003
KNApSAcK_ID C00006018
NAME Rhamnazin 3-(6''-acetylglucoside)
CAS_RN 108886-00-6
FORMULA C25H26O13
EXACTMASS 534.137340918
AVERAGEMASS 534.46614
SMILES O(C)c(c4)cc(c(c43)C(C(=C(O3)c(c2)cc(OC)c(c2)O)O[C@H](O1)C(O)C(O)[C@@H](O)[C@H]1COC(C)=O)=O)O
M END
