Mol:FLIAAAGS0006
From Metabolomics.JP
(Difference between revisions)
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| − | Copyright: ARM project http://www.metabolome.jp/ | + | Copyright: ARM project http://www.metabolome.jp/ |
| − | 41 45 0 0 0 0 0 0 0 0999 V2000 | + | 41 45 0 0 0 0 0 0 0 0999 V2000 |
| − | -3.7529 1.5305 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | -3.7529 1.5305 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -3.1966 1.2094 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -3.1966 1.2094 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -2.6403 1.5305 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -2.6403 1.5305 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -2.0842 1.2095 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -2.0842 1.2095 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -2.0842 0.5435 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -2.0842 0.5435 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -1.5074 0.2105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -1.5074 0.2105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -0.9307 0.5435 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -0.9307 0.5435 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -0.9307 1.2095 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -0.9307 1.2095 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -1.5074 1.5425 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | -1.5074 1.5425 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -3.1964 0.5673 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -3.1964 0.5673 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -2.6403 0.2463 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -2.6403 0.2463 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -1.5074 -0.4550 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | -1.5074 -0.4550 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -0.3544 0.2108 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -0.3544 0.2108 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -0.3544 -0.4259 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -0.3544 -0.4259 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 0.1970 -0.7442 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 0.1970 -0.7442 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 0.7483 -0.4259 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 0.7483 -0.4259 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 0.7483 0.2108 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 0.7483 0.2108 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 0.1970 0.5291 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 0.1970 0.5291 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 1.2215 -0.8519 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | 1.2215 -0.8519 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -2.6403 -0.3858 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | -2.6403 -0.3858 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 1.7951 -0.4676 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 | + | 1.7951 -0.4676 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 |
| − | 2.1413 -0.9247 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | 2.1413 -0.9247 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 2.6399 -0.7308 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 | + | 2.6399 -0.7308 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 |
| − | 3.1596 -0.7365 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 | + | 3.1596 -0.7365 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 |
| − | 2.7714 -0.3759 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 | + | 2.7714 -0.3759 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 |
| − | 2.2621 -0.5588 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 | + | 2.2621 -0.5588 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 |
| − | 2.1511 0.1516 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | 2.1511 0.1516 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 3.0904 0.0043 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | 3.0904 0.0043 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 3.5852 -0.8914 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | 3.5852 -0.8914 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 2.4084 1.1293 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | 2.4084 1.1293 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 2.1547 0.6900 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 | + | 2.1547 0.6900 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 |
| − | 2.6425 0.8294 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 | + | 2.6425 0.8294 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 |
| − | 3.1332 0.6900 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 | + | 3.1332 0.6900 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 |
| − | 3.3869 1.1293 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 | + | 3.3869 1.1293 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 |
| − | 2.8991 0.9900 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 | + | 2.8991 0.9900 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 |
| − | 3.0999 1.3378 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 3.0999 1.3378 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 4.3288 1.4651 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | 4.3288 1.4651 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 4.1332 0.6900 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | 4.1332 0.6900 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 2.5858 1.4770 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | 2.5858 1.4770 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 3.0036 -1.5425 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 3.0036 -1.5425 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 2.1786 -1.5425 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | 2.1786 -1.5425 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 7 1 0 0 0 0 | + | 6 7 1 0 0 0 0 |
| − | 7 8 2 0 0 0 0 | + | 7 8 2 0 0 0 0 |
| − | 8 9 1 0 0 0 0 | + | 8 9 1 0 0 0 0 |
| − | 9 4 1 0 0 0 0 | + | 9 4 1 0 0 0 0 |
| − | 2 10 1 0 0 0 0 | + | 2 10 1 0 0 0 0 |
| − | 10 11 2 0 0 0 0 | + | 10 11 2 0 0 0 0 |
| − | 11 5 1 0 0 0 0 | + | 11 5 1 0 0 0 0 |
| − | 6 12 2 0 0 0 0 | + | 6 12 2 0 0 0 0 |
| − | 7 13 1 0 0 0 0 | + | 7 13 1 0 0 0 0 |
| − | 13 14 2 0 0 0 0 | + | 13 14 2 0 0 0 0 |
| − | 14 15 1 0 0 0 0 | + | 14 15 1 0 0 0 0 |
| − | 15 16 2 0 0 0 0 | + | 15 16 2 0 0 0 0 |
| − | 16 17 1 0 0 0 0 | + | 16 17 1 0 0 0 0 |
| − | 17 18 2 0 0 0 0 | + | 17 18 2 0 0 0 0 |
| − | 18 13 1 0 0 0 0 | + | 18 13 1 0 0 0 0 |
| − | 19 16 1 0 0 0 0 | + | 19 16 1 0 0 0 0 |
| − | 11 20 1 0 0 0 0 | + | 11 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 |
| − | 26 27 1 0 0 0 0 | + | 26 27 1 0 0 0 0 |
| − | 25 28 1 0 0 0 0 | + | 25 28 1 0 0 0 0 |
| − | 24 29 1 0 0 0 0 | + | 24 29 1 0 0 0 0 |
| − | 21 19 1 0 0 0 0 | + | 21 19 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 33 1 1 0 0 0 | + | 32 33 1 1 0 0 0 |
| − | 34 33 1 1 0 0 0 | + | 34 33 1 1 0 0 0 |
| − | 34 35 1 0 0 0 0 | + | 34 35 1 0 0 0 0 |
| − | 35 30 1 0 0 0 0 | + | 35 30 1 0 0 0 0 |
| − | 35 36 1 0 0 0 0 | + | 35 36 1 0 0 0 0 |
| − | 34 37 1 0 0 0 0 | + | 34 37 1 0 0 0 0 |
| − | 33 38 1 0 0 0 0 | + | 33 38 1 0 0 0 0 |
| − | 32 39 1 0 0 0 0 | + | 32 39 1 0 0 0 0 |
| − | 31 27 1 0 0 0 0 | + | 31 27 1 0 0 0 0 |
| − | 23 40 1 0 0 0 0 | + | 23 40 1 0 0 0 0 |
| − | 40 41 1 0 0 0 0 | + | 40 41 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 40 41 | + | M SAL 1 2 40 41 |
| − | M SBL 1 1 44 | + | M SBL 1 1 44 |
| − | M SMT 1 CH2OH | + | M SMT 1 CH2OH |
| − | M SVB 1 44 3.0036 -1.5425 | + | M SVB 1 44 3.0036 -1.5425 |
| − | S SKP 8 | + | S SKP 8 |
| − | ID FLIAAAGS0006 | + | ID FLIAAAGS0006 |
| − | KNApSAcK_ID C00010108 | + | KNApSAcK_ID C00010108 |
| − | NAME Genistein 4'-O-neohesperidoside;Sophorabioside | + | NAME Genistein 4'-O-neohesperidoside;Sophorabioside |
| − | CAS_RN 2945-88-2 | + | CAS_RN 2945-88-2 |
| − | FORMULA C27H30O14 | + | FORMULA C27H30O14 |
| − | EXACTMASS 578.163555668 | + | EXACTMASS 578.163555668 |
| − | AVERAGEMASS 578.5187000000001 | + | AVERAGEMASS 578.5187000000001 |
| − | SMILES O([C@@H]2CO)[C@@H](Oc(c3)ccc(C(C(=O)4)=COc(c5)c(c(O)cc(O)5)4)c3)C(C(O)[C@H]2O)O[C@@H](O1)[C@H]([C@H](O)[C@H](O)C(C)1)O | + | SMILES O([C@@H]2CO)[C@@H](Oc(c3)ccc(C(C(=O)4)=COc(c5)c(c(O)cc(O)5)4)c3)C(C(O)[C@H]2O)O[C@@H](O1)[C@H]([C@H](O)[C@H](O)C(C)1)O |
M END | M END | ||
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Latest revision as of 09:00, 14 March 2009
Copyright: ARM project http://www.metabolome.jp/
41 45 0 0 0 0 0 0 0 0999 V2000
-3.7529 1.5305 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.1966 1.2094 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6403 1.5305 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0842 1.2095 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0842 0.5435 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5074 0.2105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9307 0.5435 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9307 1.2095 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5074 1.5425 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.1964 0.5673 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6403 0.2463 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5074 -0.4550 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.3544 0.2108 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3544 -0.4259 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1970 -0.7442 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7483 -0.4259 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7483 0.2108 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1970 0.5291 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2215 -0.8519 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.6403 -0.3858 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.7951 -0.4676 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
2.1413 -0.9247 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.6399 -0.7308 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
3.1596 -0.7365 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
2.7714 -0.3759 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0
2.2621 -0.5588 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0
2.1511 0.1516 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3.0904 0.0043 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3.5852 -0.8914 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.4084 1.1293 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.1547 0.6900 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
2.6425 0.8294 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
3.1332 0.6900 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
3.3869 1.1293 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
2.8991 0.9900 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0
3.0999 1.3378 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3288 1.4651 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
4.1332 0.6900 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.5858 1.4770 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3.0036 -1.5425 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1786 -1.5425 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 7 1 0 0 0 0
7 8 2 0 0 0 0
8 9 1 0 0 0 0
9 4 1 0 0 0 0
2 10 1 0 0 0 0
10 11 2 0 0 0 0
11 5 1 0 0 0 0
6 12 2 0 0 0 0
7 13 1 0 0 0 0
13 14 2 0 0 0 0
14 15 1 0 0 0 0
15 16 2 0 0 0 0
16 17 1 0 0 0 0
17 18 2 0 0 0 0
18 13 1 0 0 0 0
19 16 1 0 0 0 0
11 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
26 27 1 0 0 0 0
25 28 1 0 0 0 0
24 29 1 0 0 0 0
21 19 1 0 0 0 0
30 31 1 0 0 0 0
31 32 1 1 0 0 0
32 33 1 1 0 0 0
34 33 1 1 0 0 0
34 35 1 0 0 0 0
35 30 1 0 0 0 0
35 36 1 0 0 0 0
34 37 1 0 0 0 0
33 38 1 0 0 0 0
32 39 1 0 0 0 0
31 27 1 0 0 0 0
23 40 1 0 0 0 0
40 41 1 0 0 0 0
M STY 1 1 SUP
M SLB 1 1 1
M SAL 1 2 40 41
M SBL 1 1 44
M SMT 1 CH2OH
M SVB 1 44 3.0036 -1.5425
S SKP 8
ID FLIAAAGS0006
KNApSAcK_ID C00010108
NAME Genistein 4'-O-neohesperidoside;Sophorabioside
CAS_RN 2945-88-2
FORMULA C27H30O14
EXACTMASS 578.163555668
AVERAGEMASS 578.5187000000001
SMILES O([C@@H]2CO)[C@@H](Oc(c3)ccc(C(C(=O)4)=COc(c5)c(c(O)cc(O)5)4)c3)C(C(O)[C@H]2O)O[C@@H](O1)[C@H]([C@H](O)[C@H](O)C(C)1)O
M END
