Mol:FL5FFAGA0001
From Metabolomics.JP
(Difference between revisions)
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| − | Copyright: ARM project http://www.metabolome.jp/ | + | Copyright: ARM project http://www.metabolome.jp/ |
| − | 34 37 0 0 0 0 0 0 0 0999 V2000 | + | 34 37 0 0 0 0 0 0 0 0999 V2000 |
| − | -1.1686 -3.8663 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -1.1686 -3.8663 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -0.5481 -4.0325 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -0.5481 -4.0325 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -0.0940 -3.5783 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -0.0940 -3.5783 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -0.2601 -2.9578 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -0.2601 -2.9578 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -0.8807 -2.7916 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -0.8807 -2.7916 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -1.3349 -3.2458 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -1.3349 -3.2458 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 0.1940 -2.5036 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 0.1940 -2.5036 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 0.0278 -1.8832 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 0.0278 -1.8832 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -0.5927 -1.7169 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -0.5927 -1.7169 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -1.0469 -2.1711 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | -1.0469 -2.1711 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 0.6778 -2.6331 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | 0.6778 -2.6331 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -0.7589 -1.0966 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -0.7589 -1.0966 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -0.2959 -0.6337 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -0.2959 -0.6337 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -0.4654 -0.0013 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -0.4654 -0.0013 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -1.0978 0.1682 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -1.0978 0.1682 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -1.5607 -0.2948 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -1.5607 -0.2948 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -1.3913 -0.9272 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -1.3913 -0.9272 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -1.6227 -4.3203 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | -1.6227 -4.3203 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 0.5586 -1.5767 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | 0.5586 -1.5767 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 0.5263 -3.7444 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | 0.5263 -3.7444 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -1.3752 0.7439 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | -1.3752 0.7439 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 1.0798 -0.5234 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 | + | 1.0798 -0.5234 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 |
| − | 0.7790 -1.0444 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 | + | 0.7790 -1.0444 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 |
| − | 1.3575 -0.8791 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | 1.3575 -0.8791 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 1.9394 -1.0444 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 | + | 1.9394 -1.0444 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 |
| − | 2.2403 -0.5234 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 | + | 2.2403 -0.5234 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 |
| − | 1.6618 -0.6886 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 | + | 1.6618 -0.6886 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 |
| − | 0.8821 0.0200 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | 0.8821 0.0200 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 1.7034 -0.2141 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | 1.7034 -0.2141 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 2.2403 0.1686 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | 2.2403 0.1686 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -1.8164 -2.8289 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | -1.8164 -2.8289 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -2.5724 -2.1743 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -2.5724 -2.1743 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 2.2439 -1.2250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 2.2439 -1.2250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 2.5926 -1.9727 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | 2.5926 -1.9727 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 |
| − | 8 19 1 0 0 0 0 | + | 8 19 1 0 0 0 0 |
| − | 3 20 1 0 0 0 0 | + | 3 20 1 0 0 0 0 |
| − | 21 15 1 0 0 0 0 | + | 21 15 1 0 0 0 0 |
| − | 22 23 1 0 0 0 0 | + | 22 23 1 0 0 0 0 |
| − | 23 24 1 1 0 0 0 | + | 23 24 1 1 0 0 0 |
| − | 24 25 1 1 0 0 0 | + | 24 25 1 1 0 0 0 |
| − | 26 25 1 1 0 0 0 | + | 26 25 1 1 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 |
| − | 27 29 1 0 0 0 0 | + | 27 29 1 0 0 0 0 |
| − | 26 30 1 0 0 0 0 | + | 26 30 1 0 0 0 0 |
| − | 23 19 1 0 0 0 0 | + | 23 19 1 0 0 0 0 |
| − | 6 31 1 0 0 0 0 | + | 6 31 1 0 0 0 0 |
| − | 31 32 1 0 0 0 0 | + | 31 32 1 0 0 0 0 |
| − | 25 33 1 0 0 0 0 | + | 25 33 1 0 0 0 0 |
| − | 33 34 1 0 0 0 0 | + | 33 34 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 33 34 | + | M SAL 2 2 33 34 |
| − | M SBL 2 1 36 | + | M SBL 2 1 36 |
| − | M SMT 2 CH2OH | + | M SMT 2 CH2OH |
| − | M SVB 2 36 2.2924 -1.0177 | + | M SVB 2 36 2.2924 -1.0177 |
| − | 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 -1.6164 1.0007 | + | M SVB 1 34 -1.6164 1.0007 |
| − | S SKP 8 | + | S SKP 8 |
| − | ID FL5FFAGA0001 | + | ID FL5FFAGA0001 |
| − | KNApSAcK_ID C00005355 | + | KNApSAcK_ID C00005355 |
| − | NAME Sexangularetin 3-galactoside | + | NAME Sexangularetin 3-galactoside |
| − | CAS_RN 94035-83-3 | + | CAS_RN 94035-83-3 |
| − | FORMULA C22H22O12 | + | FORMULA C22H22O12 |
| − | EXACTMASS 478.111126168 | + | EXACTMASS 478.111126168 |
| − | AVERAGEMASS 478.40288000000004 | + | AVERAGEMASS 478.40288000000004 |
| − | SMILES O(C(=C3c(c4)ccc(c4)O)C(=O)c(c(O3)2)c(O)cc(c2OC)O)[C@H](O1)C(O)C([C@H]([C@@H](CO)1)O)O | + | SMILES O(C(=C3c(c4)ccc(c4)O)C(=O)c(c(O3)2)c(O)cc(c2OC)O)[C@H](O1)C(O)C([C@H]([C@@H](CO)1)O)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/
34 37 0 0 0 0 0 0 0 0999 V2000
-1.1686 -3.8663 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5481 -4.0325 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0940 -3.5783 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2601 -2.9578 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8807 -2.7916 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3349 -3.2458 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1940 -2.5036 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0278 -1.8832 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5927 -1.7169 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0469 -2.1711 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.6778 -2.6331 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.7589 -1.0966 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2959 -0.6337 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4654 -0.0013 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0978 0.1682 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5607 -0.2948 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3913 -0.9272 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6227 -4.3203 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.5586 -1.5767 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.5263 -3.7444 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.3752 0.7439 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.0798 -0.5234 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0
0.7790 -1.0444 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
1.3575 -0.8791 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.9394 -1.0444 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
2.2403 -0.5234 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
1.6618 -0.6886 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0
0.8821 0.0200 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.7034 -0.2141 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.2403 0.1686 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.8164 -2.8289 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.5724 -2.1743 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2439 -1.2250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5926 -1.9727 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
8 19 1 0 0 0 0
3 20 1 0 0 0 0
21 15 1 0 0 0 0
22 23 1 0 0 0 0
23 24 1 1 0 0 0
24 25 1 1 0 0 0
26 25 1 1 0 0 0
26 27 1 0 0 0 0
27 22 1 0 0 0 0
22 28 1 0 0 0 0
27 29 1 0 0 0 0
26 30 1 0 0 0 0
23 19 1 0 0 0 0
6 31 1 0 0 0 0
31 32 1 0 0 0 0
25 33 1 0 0 0 0
33 34 1 0 0 0 0
M STY 1 2 SUP
M SLB 1 2 2
M SAL 2 2 33 34
M SBL 2 1 36
M SMT 2 CH2OH
M SVB 2 36 2.2924 -1.0177
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 -1.6164 1.0007
S SKP 8
ID FL5FFAGA0001
KNApSAcK_ID C00005355
NAME Sexangularetin 3-galactoside
CAS_RN 94035-83-3
FORMULA C22H22O12
EXACTMASS 478.111126168
AVERAGEMASS 478.40288000000004
SMILES O(C(=C3c(c4)ccc(c4)O)C(=O)c(c(O3)2)c(O)cc(c2OC)O)[C@H](O1)C(O)C([C@H]([C@@H](CO)1)O)O
M END
