Mol:FLIA1CGS0001
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 36 0 0 0 0 0 0 0 0999 V2000 | + | 32 36 0 0 0 0 0 0 0 0999 V2000 |
| − | -1.2440 1.2260 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | -1.2440 1.2260 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -0.6877 0.9048 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -0.6877 0.9048 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -0.1314 1.2260 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -0.1314 1.2260 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 0.4247 0.9050 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 0.4247 0.9050 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 0.4247 0.2390 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 0.4247 0.2390 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 1.0015 -0.0940 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 1.0015 -0.0940 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 1.5782 0.2390 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 1.5782 0.2390 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 1.5782 0.9050 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 1.5782 0.9050 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 1.0015 1.2379 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | 1.0015 1.2379 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -0.6875 0.2628 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -0.6875 0.2628 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -0.1314 -0.0582 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -0.1314 -0.0582 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 1.0015 -0.7595 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | 1.0015 -0.7595 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 2.1545 -0.0937 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 2.1545 -0.0937 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 2.1545 -0.7304 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 2.1545 -0.7304 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 2.7059 -1.0487 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 2.7059 -1.0487 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 3.2572 -0.7304 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 3.2572 -0.7304 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 3.2572 -0.0937 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 3.2572 -0.0937 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 2.7059 0.2246 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 2.7059 0.2246 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -3.2165 1.1023 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -3.2165 1.1023 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -2.8454 0.6123 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -2.8454 0.6123 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -2.3109 0.8202 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -2.3109 0.8202 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -1.7951 0.8257 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -1.7951 0.8257 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -2.1699 1.2006 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | -2.1699 1.2006 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -2.6375 0.9538 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -2.6375 0.9538 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -3.7304 0.8056 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | -3.7304 0.8056 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -3.4240 0.5842 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | -3.4240 0.5842 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -2.0046 0.3061 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | -2.0046 0.3061 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 2.8383 -1.6714 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | 2.8383 -1.6714 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 3.4714 -1.7380 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 3.4714 -1.7380 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 3.7304 -1.1564 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | 3.7304 -1.1564 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -3.0359 1.7380 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -3.0359 1.7380 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -2.2390 1.5245 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | -2.2390 1.5245 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 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 |
| − | 15 28 1 0 0 0 0 | + | 15 28 1 0 0 0 0 |
| − | 28 29 1 0 0 0 0 | + | 28 29 1 0 0 0 0 |
| − | 29 30 1 0 0 0 0 | + | 29 30 1 0 0 0 0 |
| − | 30 16 1 0 0 0 0 | + | 30 16 1 0 0 0 0 |
| − | 24 31 1 0 0 0 0 | + | 24 31 1 0 0 0 0 |
| − | 31 32 1 0 0 0 0 | + | 31 32 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 31 32 | + | M SAL 1 2 31 32 |
| − | M SBL 1 1 35 | + | M SBL 1 1 35 |
| − | M SMT 1 ^CH2OH | + | M SMT 1 ^CH2OH |
| − | M SBV 1 35 -4.8546 5.7257 | + | M SBV 1 35 -4.8546 5.7257 |
| − | S SKP 8 | + | S SKP 8 |
| − | ID FLIA1CGS0001 | + | ID FLIA1CGS0001 |
| − | KNApSAcK_ID C00010085 | + | KNApSAcK_ID C00010085 |
| − | NAME Pseudobaptigenin 7-O-glucoside;Rothindin | + | NAME Pseudobaptigenin 7-O-glucoside;Rothindin |
| − | CAS_RN 63347-43-3 | + | CAS_RN 63347-43-3 |
| − | FORMULA C22H20O10 | + | FORMULA C22H20O10 |
| − | EXACTMASS 444.10564686 | + | EXACTMASS 444.10564686 |
| − | AVERAGEMASS 444.3882 | + | AVERAGEMASS 444.3882 |
| − | SMILES c(O5)(c4OC5)cc(cc4)C(C(=O)1)=COc(c2)c(ccc2OC(C(O)3)OC(CO)C(O)C3O)1 | + | SMILES c(O5)(c4OC5)cc(cc4)C(C(=O)1)=COc(c2)c(ccc2OC(C(O)3)OC(CO)C(O)C3O)1 |
M END | M END | ||
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Latest revision as of 09:00, 14 March 2009
Copyright: ARM project http://www.metabolome.jp/
32 36 0 0 0 0 0 0 0 0999 V2000
-1.2440 1.2260 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.6877 0.9048 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1314 1.2260 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4247 0.9050 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4247 0.2390 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0015 -0.0940 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5782 0.2390 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5782 0.9050 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0015 1.2379 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.6875 0.2628 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1314 -0.0582 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0015 -0.7595 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.1545 -0.0937 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1545 -0.7304 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7059 -1.0487 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2572 -0.7304 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2572 -0.0937 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7059 0.2246 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2165 1.1023 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8454 0.6123 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3109 0.8202 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7951 0.8257 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1699 1.2006 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.6375 0.9538 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7304 0.8056 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.4240 0.5842 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.0046 0.3061 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.8383 -1.6714 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3.4714 -1.7380 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7304 -1.1564 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.0359 1.7380 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2390 1.5245 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 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
15 28 1 0 0 0 0
28 29 1 0 0 0 0
29 30 1 0 0 0 0
30 16 1 0 0 0 0
24 31 1 0 0 0 0
31 32 1 0 0 0 0
M STY 1 1 SUP
M SLB 1 1 1
M SAL 1 2 31 32
M SBL 1 1 35
M SMT 1 ^CH2OH
M SBV 1 35 -4.8546 5.7257
S SKP 8
ID FLIA1CGS0001
KNApSAcK_ID C00010085
NAME Pseudobaptigenin 7-O-glucoside;Rothindin
CAS_RN 63347-43-3
FORMULA C22H20O10
EXACTMASS 444.10564686
AVERAGEMASS 444.3882
SMILES c(O5)(c4OC5)cc(cc4)C(C(=O)1)=COc(c2)c(ccc2OC(C(O)3)OC(CO)C(O)C3O)1
M END
