Mol:FL5FFCGS0017
From Metabolomics.JP
(Difference between revisions)
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| − | Copyright: ARM project http://www.metabolome.jp/ | + | Copyright: ARM project http://www.metabolome.jp/ |
| − | 36 39 0 0 0 0 0 0 0 0999 V2000 | + | 36 39 0 0 0 0 0 0 0 0999 V2000 |
| − | -0.5721 -0.1368 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -0.5721 -0.1368 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -0.5721 -0.7791 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -0.5721 -0.7791 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -0.0158 -1.1003 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -0.0158 -1.1003 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 0.5405 -0.7791 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 0.5405 -0.7791 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 0.5405 -0.1368 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 0.5405 -0.1368 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -0.0158 0.1844 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -0.0158 0.1844 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 1.0968 -1.1003 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 1.0968 -1.1003 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 1.6531 -0.7791 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 1.6531 -0.7791 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 1.6531 -0.1368 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 1.6531 -0.1368 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 1.0968 0.1844 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | 1.0968 0.1844 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 1.0968 -1.6012 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | 1.0968 -1.6012 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 2.2092 0.1843 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 2.2092 0.1843 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 2.7761 -0.1431 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 2.7761 -0.1431 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 3.3431 0.1843 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 3.3431 0.1843 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 3.3431 0.8390 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 3.3431 0.8390 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 2.7761 1.1663 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 2.7761 1.1663 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 2.2092 0.8390 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 2.2092 0.8390 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -1.1282 0.1843 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | -1.1282 0.1843 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -0.0158 -1.7424 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | -0.0158 -1.7424 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 2.2092 -1.1002 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | 2.2092 -1.1002 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 4.3431 0.8390 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | 4.3431 0.8390 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -3.4499 0.1603 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 | + | -3.4499 0.1603 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 |
| − | -3.0230 -0.4032 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 | + | -3.0230 -0.4032 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 |
| − | -2.4082 -0.1641 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 | + | -2.4082 -0.1641 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 |
| − | -1.8150 -0.1577 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 | + | -1.8150 -0.1577 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 |
| − | -2.2460 0.2734 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | -2.2460 0.2734 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -2.8740 0.0479 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 | + | -2.8740 0.0479 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 |
| − | -3.9271 0.4360 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | -3.9271 0.4360 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -3.6885 -0.4356 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | -3.6885 -0.4356 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -2.0559 -0.7555 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | -2.0559 -0.7555 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 3.0596 1.7424 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | 3.0596 1.7424 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 3.5011 2.6396 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 3.5011 2.6396 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 0.2622 0.7574 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | 0.2622 0.7574 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 0.6987 1.6571 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 0.6987 1.6571 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -3.1093 0.7738 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -3.1093 0.7738 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -2.4397 1.5165 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | -2.4397 1.5165 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 |
| − | 3 19 1 0 0 0 0 | + | 3 19 1 0 0 0 0 |
| − | 8 20 1 0 0 0 0 | + | 8 20 1 0 0 0 0 |
| − | 15 21 1 0 0 0 0 | + | 15 21 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 27 1 0 0 0 0 | + | 26 27 1 0 0 0 0 |
| − | 27 22 1 0 0 0 0 | + | 27 22 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 30 1 0 0 0 0 | + | 24 30 1 0 0 0 0 |
| − | 25 18 1 0 0 0 0 | + | 25 18 1 0 0 0 0 |
| − | 16 31 1 0 0 0 0 | + | 16 31 1 0 0 0 0 |
| − | 31 32 1 0 0 0 0 | + | 31 32 1 0 0 0 0 |
| − | 6 33 1 0 0 0 0 | + | 6 33 1 0 0 0 0 |
| − | 33 34 1 0 0 0 0 | + | 33 34 1 0 0 0 0 |
| − | 27 35 1 0 0 0 0 | + | 27 35 1 0 0 0 0 |
| − | 35 36 1 0 0 0 0 | + | 35 36 1 0 0 0 0 |
| − | M STY 1 3 SUP | + | M STY 1 3 SUP |
| − | M SLB 1 3 3 | + | M SLB 1 3 3 |
| − | M SAL 3 2 35 36 | + | M SAL 3 2 35 36 |
| − | M SBL 3 1 38 | + | M SBL 3 1 38 |
| − | M SMT 3 CH2OH | + | M SMT 3 CH2OH |
| − | M SVB 3 38 -3.1093 0.7738 | + | M SVB 3 38 -3.1093 0.7738 |
| − | M STY 1 2 SUP | + | M STY 1 2 SUP |
| − | M SLB 1 2 2 | + | M SLB 1 2 2 |
| − | M SAL 2 2 33 34 | + | M SAL 2 2 33 34 |
| − | M SBL 2 1 36 | + | M SBL 2 1 36 |
| − | M SMT 2 OCH3 | + | M SMT 2 OCH3 |
| − | M SVB 2 36 0.2622 0.7574 | + | M SVB 2 36 0.2622 0.7574 |
| − | M STY 1 1 SUP | + | M STY 1 1 SUP |
| − | M SLB 1 1 1 | + | M SLB 1 1 1 |
| − | M SAL 1 2 31 32 | + | M SAL 1 2 31 32 |
| − | M SBL 1 1 34 | + | M SBL 1 1 34 |
| − | M SMT 1 OCH3 | + | M SMT 1 OCH3 |
| − | M SVB 1 34 3.0596 1.7424 | + | M SVB 1 34 3.0596 1.7424 |
| − | S SKP 8 | + | S SKP 8 |
| − | ID FL5FFCGS0017 | + | ID FL5FFCGS0017 |
| − | KNApSAcK_ID C00005717 | + | KNApSAcK_ID C00005717 |
| − | NAME Limocitrin 7-glucoside | + | NAME Limocitrin 7-glucoside |
| − | CAS_RN 119628-58-9 | + | CAS_RN 119628-58-9 |
| − | FORMULA C23H24O13 | + | FORMULA C23H24O13 |
| − | EXACTMASS 508.121690854 | + | EXACTMASS 508.121690854 |
| − | AVERAGEMASS 508.42886 | + | AVERAGEMASS 508.42886 |
| − | SMILES O(c(c1)c(O)ccc1C(=C4O)Oc(c(C4=O)3)c(OC)c(cc3O)O[C@@H]([C@@H](O)2)OC(CO)[C@@H]([C@@H]2O)O)C | + | SMILES O(c(c1)c(O)ccc1C(=C4O)Oc(c(C4=O)3)c(OC)c(cc3O)O[C@@H]([C@@H](O)2)OC(CO)[C@@H]([C@@H]2O)O)C |
M END | M END | ||
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Latest revision as of 09:00, 14 March 2009
Copyright: ARM project http://www.metabolome.jp/
36 39 0 0 0 0 0 0 0 0999 V2000
-0.5721 -0.1368 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5721 -0.7791 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0158 -1.1003 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5405 -0.7791 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5405 -0.1368 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0158 0.1844 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0968 -1.1003 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6531 -0.7791 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6531 -0.1368 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0968 0.1844 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.0968 -1.6012 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.2092 0.1843 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7761 -0.1431 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3431 0.1843 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3431 0.8390 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7761 1.1663 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2092 0.8390 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1282 0.1843 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.0158 -1.7424 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.2092 -1.1002 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
4.3431 0.8390 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.4499 0.1603 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.0230 -0.4032 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.4082 -0.1641 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.8150 -0.1577 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.2460 0.2734 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.8740 0.0479 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0
-3.9271 0.4360 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.6885 -0.4356 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.0559 -0.7555 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3.0596 1.7424 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3.5011 2.6396 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2622 0.7574 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.6987 1.6571 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1093 0.7738 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4397 1.5165 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
3 19 1 0 0 0 0
8 20 1 0 0 0 0
15 21 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 27 1 0 0 0 0
27 22 1 0 0 0 0
22 28 1 0 0 0 0
23 29 1 0 0 0 0
24 30 1 0 0 0 0
25 18 1 0 0 0 0
16 31 1 0 0 0 0
31 32 1 0 0 0 0
6 33 1 0 0 0 0
33 34 1 0 0 0 0
27 35 1 0 0 0 0
35 36 1 0 0 0 0
M STY 1 3 SUP
M SLB 1 3 3
M SAL 3 2 35 36
M SBL 3 1 38
M SMT 3 CH2OH
M SVB 3 38 -3.1093 0.7738
M STY 1 2 SUP
M SLB 1 2 2
M SAL 2 2 33 34
M SBL 2 1 36
M SMT 2 OCH3
M SVB 2 36 0.2622 0.7574
M STY 1 1 SUP
M SLB 1 1 1
M SAL 1 2 31 32
M SBL 1 1 34
M SMT 1 OCH3
M SVB 1 34 3.0596 1.7424
S SKP 8
ID FL5FFCGS0017
KNApSAcK_ID C00005717
NAME Limocitrin 7-glucoside
CAS_RN 119628-58-9
FORMULA C23H24O13
EXACTMASS 508.121690854
AVERAGEMASS 508.42886
SMILES O(c(c1)c(O)ccc1C(=C4O)Oc(c(C4=O)3)c(OC)c(cc3O)O[C@@H]([C@@H](O)2)OC(CO)[C@@H]([C@@H]2O)O)C
M END
