Mol:FL63AAGS0004
From Metabolomics.JP
(Difference between revisions)
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| − | Copyright: ARM project http://www.metabolome.jp/ | + | Copyright: ARM project http://www.metabolome.jp/ |
| − | 31 34 0 0 0 0 0 0 0 0999 V2000 | + | 31 34 0 0 0 0 0 0 0 0999 V2000 |
| − | -2.7582 0.1598 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -2.7582 0.1598 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -2.7582 -0.4383 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -2.7582 -0.4383 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -2.2403 -0.7374 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -2.2403 -0.7374 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -1.7223 -0.4383 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -1.7223 -0.4383 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -1.7223 0.1598 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -1.7223 0.1598 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -2.2403 0.4589 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -2.2403 0.4589 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -1.2043 -0.7374 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -1.2043 -0.7374 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -0.6863 -0.4383 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 | + | -0.6863 -0.4383 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 |
| − | -0.6863 0.1598 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 | + | -0.6863 0.1598 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 |
| − | -1.2043 0.4589 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | -1.2043 0.4589 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -0.1683 0.4589 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -0.1683 0.4589 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 0.3540 0.1573 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 0.3540 0.1573 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 0.8763 0.4589 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 0.8763 0.4589 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 0.8763 1.0620 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 0.8763 1.0620 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 0.3540 1.3635 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 0.3540 1.3635 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -0.1683 1.0620 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -0.1683 1.0620 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 1.3762 1.3506 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | 1.3762 1.3506 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -3.2762 0.4589 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | -3.2762 0.4589 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -0.1683 -0.7374 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | -0.1683 -0.7374 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -2.2403 -1.3341 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | -2.2403 -1.3341 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 1.1590 -0.5464 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 | + | 1.1590 -0.5464 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 |
| − | 0.8908 -1.0110 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 | + | 0.8908 -1.0110 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 |
| − | 1.4066 -0.8636 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | 1.4066 -0.8636 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 1.9255 -1.0110 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 | + | 1.9255 -1.0110 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 |
| − | 2.1938 -0.5464 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 | + | 2.1938 -0.5464 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 |
| − | 1.6780 -0.6938 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 | + | 1.6780 -0.6938 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 |
| − | 0.6745 -0.3700 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | 0.6745 -0.3700 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 1.7150 -0.2706 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | 1.7150 -0.2706 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 3.1357 -0.2106 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | 3.1357 -0.2106 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 2.7807 -1.5294 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 2.7807 -1.5294 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 2.7593 -2.5292 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | 2.7593 -2.5292 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 1 2 2 0 0 0 0 | + | 1 2 2 0 0 0 0 |
| − | 2 3 1 0 0 0 0 | + | 2 3 1 0 0 0 0 |
| − | 3 4 2 0 0 0 0 | + | 3 4 2 0 0 0 0 |
| − | 4 5 1 0 0 0 0 | + | 4 5 1 0 0 0 0 |
| − | 5 6 2 0 0 0 0 | + | 5 6 2 0 0 0 0 |
| − | 6 1 1 0 0 0 0 | + | 6 1 1 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 1 0 0 0 0 | + | 8 9 1 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 |
| − | 9 11 1 6 0 0 0 | + | 9 11 1 6 0 0 0 |
| − | 11 12 2 0 0 0 0 | + | 11 12 2 0 0 0 0 |
| − | 12 13 1 0 0 0 0 | + | 12 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 11 1 0 0 0 0 | + | 16 11 1 0 0 0 0 |
| − | 17 14 1 0 0 0 0 | + | 17 14 1 0 0 0 0 |
| − | 1 18 1 0 0 0 0 | + | 1 18 1 0 0 0 0 |
| − | 8 19 1 6 0 0 0 | + | 8 19 1 6 0 0 0 |
| − | 3 20 1 0 0 0 0 | + | 3 20 1 0 0 0 0 |
| − | 21 22 1 0 0 0 0 | + | 21 22 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 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 |
| − | 26 28 1 0 0 0 0 | + | 26 28 1 0 0 0 0 |
| − | 22 19 1 0 0 0 0 | + | 22 19 1 0 0 0 0 |
| − | 25 29 1 0 0 0 0 | + | 25 29 1 0 0 0 0 |
| − | 24 30 1 0 0 0 0 | + | 24 30 1 0 0 0 0 |
| − | 30 31 1 0 0 0 0 | + | 30 31 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 30 31 | + | M SAL 1 2 30 31 |
| − | M SBL 1 1 33 | + | M SBL 1 1 33 |
| − | M SMT 1 CH2OH | + | M SMT 1 CH2OH |
| − | M SVB 1 33 2.5618 -0.951 | + | M SVB 1 33 2.5618 -0.951 |
| − | S SKP 8 | + | S SKP 8 |
| − | ID FL63AAGS0004 | + | ID FL63AAGS0004 |
| − | KNApSAcK_ID C00008833 | + | KNApSAcK_ID C00008833 |
| − | NAME Epiafzelechin 3-O-beta-D-glucopyranoside | + | NAME Epiafzelechin 3-O-beta-D-glucopyranoside |
| − | CAS_RN 114637-87-5 | + | CAS_RN 114637-87-5 |
| − | FORMULA C21H24O10 | + | FORMULA C21H24O10 |
| − | EXACTMASS 436.136946988 | + | EXACTMASS 436.136946988 |
| − | AVERAGEMASS 436.40926 | + | AVERAGEMASS 436.40926 |
| − | SMILES C([C@@H]1O[C@@H]([C@H]3c(c4)ccc(O)c4)Cc(c2O3)c(cc(O)c2)O)(O)C(O)[C@@H](O)[C@H](O1)CO | + | SMILES C([C@@H]1O[C@@H]([C@H]3c(c4)ccc(O)c4)Cc(c2O3)c(cc(O)c2)O)(O)C(O)[C@@H](O)[C@H](O1)CO |
M END | M END | ||
| − | |||
Latest revision as of 09:00, 14 March 2009
Copyright: ARM project http://www.metabolome.jp/
31 34 0 0 0 0 0 0 0 0999 V2000
-2.7582 0.1598 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7582 -0.4383 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2403 -0.7374 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7223 -0.4383 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7223 0.1598 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2403 0.4589 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2043 -0.7374 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6863 -0.4383 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.6863 0.1598 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.2043 0.4589 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.1683 0.4589 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3540 0.1573 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8763 0.4589 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8763 1.0620 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3540 1.3635 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1683 1.0620 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3762 1.3506 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.2762 0.4589 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.1683 -0.7374 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.2403 -1.3341 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.1590 -0.5464 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0
0.8908 -1.0110 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
1.4066 -0.8636 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.9255 -1.0110 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
2.1938 -0.5464 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
1.6780 -0.6938 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0
0.6745 -0.3700 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.7150 -0.2706 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3.1357 -0.2106 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.7807 -1.5294 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7593 -2.5292 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1 2 2 0 0 0 0
2 3 1 0 0 0 0
3 4 2 0 0 0 0
4 5 1 0 0 0 0
5 6 2 0 0 0 0
6 1 1 0 0 0 0
4 7 1 0 0 0 0
7 8 1 0 0 0 0
8 9 1 0 0 0 0
9 10 1 0 0 0 0
10 5 1 0 0 0 0
9 11 1 6 0 0 0
11 12 2 0 0 0 0
12 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 11 1 0 0 0 0
17 14 1 0 0 0 0
1 18 1 0 0 0 0
8 19 1 6 0 0 0
3 20 1 0 0 0 0
21 22 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 21 1 0 0 0 0
21 27 1 0 0 0 0
26 28 1 0 0 0 0
22 19 1 0 0 0 0
25 29 1 0 0 0 0
24 30 1 0 0 0 0
30 31 1 0 0 0 0
M STY 1 1 SUP
M SLB 1 1 1
M SAL 1 2 30 31
M SBL 1 1 33
M SMT 1 CH2OH
M SVB 1 33 2.5618 -0.951
S SKP 8
ID FL63AAGS0004
KNApSAcK_ID C00008833
NAME Epiafzelechin 3-O-beta-D-glucopyranoside
CAS_RN 114637-87-5
FORMULA C21H24O10
EXACTMASS 436.136946988
AVERAGEMASS 436.40926
SMILES C([C@@H]1O[C@@H]([C@H]3c(c4)ccc(O)c4)Cc(c2O3)c(cc(O)c2)O)(O)C(O)[C@@H](O)[C@H](O1)CO
M END
