Mol:FLIAABGS0001
From Metabolomics.JP
(Difference between revisions)
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| − | Copyright: ARM project http://www.metabolome.jp/ | + | Copyright: ARM project http://www.metabolome.jp/ |
| − | 32 35 0 0 0 0 0 0 0 0999 V2000 | + | 32 35 0 0 0 0 0 0 0 0999 V2000 |
| − | -1.4594 1.0715 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | -1.4594 1.0715 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -0.9031 0.7503 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -0.9031 0.7503 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -0.3468 1.0715 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -0.3468 1.0715 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 0.2093 0.7504 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 0.2093 0.7504 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 0.2093 0.0845 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 0.2093 0.0845 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 0.7861 -0.2485 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 0.7861 -0.2485 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 1.3628 0.0845 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 1.3628 0.0845 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 1.3628 0.7504 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 1.3628 0.7504 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 0.7861 1.0834 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | 0.7861 1.0834 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -0.9029 0.1083 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -0.9029 0.1083 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -0.3468 -0.2127 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -0.3468 -0.2127 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 0.7861 -0.9140 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | 0.7861 -0.9140 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 1.9391 -0.2483 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 1.9391 -0.2483 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 1.9391 -0.8849 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 1.9391 -0.8849 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 2.4905 -1.2032 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 2.4905 -1.2032 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 3.0418 -0.8849 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 3.0418 -0.8849 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 3.0418 -0.2483 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 3.0418 -0.2483 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 2.4905 0.0701 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 2.4905 0.0701 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -3.5633 0.8677 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 | + | -3.5633 0.8677 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 |
| − | -3.2170 0.4107 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 | + | -3.2170 0.4107 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 |
| − | -2.7184 0.6046 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 | + | -2.7184 0.6046 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 |
| − | -2.1988 0.5989 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 | + | -2.1988 0.5989 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 |
| − | -2.5869 0.9595 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | -2.5869 0.9595 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -3.0963 0.7766 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 | + | -3.0963 0.7766 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 |
| − | -3.9503 1.0912 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | -3.9503 1.0912 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -3.5438 -0.0196 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | -3.5438 -0.0196 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -2.4328 0.1250 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | -2.4328 0.1250 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -0.3573 -0.8534 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | -0.3573 -0.8534 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -3.3658 1.5037 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -3.3658 1.5037 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -2.7275 2.2735 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | -2.7275 2.2735 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 3.9078 -1.3849 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | 3.9078 -1.3849 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 4.7738 -1.8849 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 4.7738 -1.8849 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 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 20 1 1 0 0 0 | + | 19 20 1 1 0 0 0 |
| − | 20 21 1 1 0 0 0 | + | 20 21 1 1 0 0 0 |
| − | 22 21 1 1 0 0 0 | + | 22 21 1 1 0 0 0 |
| − | 22 23 1 0 0 0 0 | + | 22 23 1 0 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 |
| − | 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 1 1 0 0 0 0 | + | 22 1 1 0 0 0 0 |
| − | 11 28 1 0 0 0 0 | + | 11 28 1 0 0 0 0 |
| − | 24 29 1 0 0 0 0 | + | 24 29 1 0 0 0 0 |
| − | 29 30 1 0 0 0 0 | + | 29 30 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 |
| − | M STY 1 2 SUP | + | M STY 1 2 SUP |
| − | M SLB 1 2 2 | + | M SLB 1 2 2 |
| − | M SAL 2 2 29 30 | + | M SAL 2 2 29 30 |
| − | M SBL 2 1 32 | + | M SBL 2 1 32 |
| − | M SMT 2 CH2OH | + | M SMT 2 CH2OH |
| − | M SVB 2 32 -3.3658 1.5037 | + | M SVB 2 32 -3.3658 1.5037 |
| − | 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 3.2359 -1.0912 | + | M SVB 1 34 3.2359 -1.0912 |
| − | S SKP 8 | + | S SKP 8 |
| − | ID FLIAABGS0001 | + | ID FLIAABGS0001 |
| − | KNApSAcK_ID C00010112 | + | KNApSAcK_ID C00010112 |
| − | NAME Biochanin A 7-O-glucoside;Astroside;Sissotrin | + | NAME Biochanin A 7-O-glucoside;Astroside;Sissotrin |
| − | CAS_RN 5928-26-7 | + | CAS_RN 5928-26-7 |
| − | FORMULA C22H22O10 | + | FORMULA C22H22O10 |
| − | EXACTMASS 446.121296924 | + | EXACTMASS 446.121296924 |
| − | AVERAGEMASS 446.40408 | + | AVERAGEMASS 446.40408 |
| − | SMILES [C@H]([C@@H]1O)([C@H](C(O[C@H]1Oc(c2)cc(c(C3=O)c(OC=C(c(c4)ccc(c4)OC)3)2)O)CO)O)O | + | SMILES [C@H]([C@@H]1O)([C@H](C(O[C@H]1Oc(c2)cc(c(C3=O)c(OC=C(c(c4)ccc(c4)OC)3)2)O)CO)O)O |
M END | M END | ||
| − | |||
Latest revision as of 09:00, 14 March 2009
Copyright: ARM project http://www.metabolome.jp/
32 35 0 0 0 0 0 0 0 0999 V2000
-1.4594 1.0715 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.9031 0.7503 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3468 1.0715 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2093 0.7504 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2093 0.0845 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7861 -0.2485 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3628 0.0845 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3628 0.7504 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7861 1.0834 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.9029 0.1083 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3468 -0.2127 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7861 -0.9140 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.9391 -0.2483 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9391 -0.8849 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4905 -1.2032 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0418 -0.8849 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0418 -0.2483 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4905 0.0701 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5633 0.8677 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.2170 0.4107 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.7184 0.6046 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.1988 0.5989 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.5869 0.9595 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.0963 0.7766 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0
-3.9503 1.0912 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.5438 -0.0196 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.4328 0.1250 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.3573 -0.8534 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.3658 1.5037 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7275 2.2735 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3.9078 -1.3849 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
4.7738 -1.8849 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 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 20 1 1 0 0 0
20 21 1 1 0 0 0
22 21 1 1 0 0 0
22 23 1 0 0 0 0
23 24 1 0 0 0 0
24 19 1 0 0 0 0
19 25 1 0 0 0 0
20 26 1 0 0 0 0
21 27 1 0 0 0 0
22 1 1 0 0 0 0
11 28 1 0 0 0 0
24 29 1 0 0 0 0
29 30 1 0 0 0 0
16 31 1 0 0 0 0
31 32 1 0 0 0 0
M STY 1 2 SUP
M SLB 1 2 2
M SAL 2 2 29 30
M SBL 2 1 32
M SMT 2 CH2OH
M SVB 2 32 -3.3658 1.5037
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 3.2359 -1.0912
S SKP 8
ID FLIAABGS0001
KNApSAcK_ID C00010112
NAME Biochanin A 7-O-glucoside;Astroside;Sissotrin
CAS_RN 5928-26-7
FORMULA C22H22O10
EXACTMASS 446.121296924
AVERAGEMASS 446.40408
SMILES [C@H]([C@@H]1O)([C@H](C(O[C@H]1Oc(c2)cc(c(C3=O)c(OC=C(c(c4)ccc(c4)OC)3)2)O)CO)O)O
M END
