Mol:FLNAACGS0001
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 |
| − | -0.4879 1.6231 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -0.4879 1.6231 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 0.0684 1.9443 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 0.0684 1.9443 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 0.6245 1.6232 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 0.6245 1.6232 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 0.6245 0.9572 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 0.6245 0.9572 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 1.2012 0.6243 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 1.2012 0.6243 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 1.7780 0.9572 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 1.7780 0.9572 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 1.7780 1.6232 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 1.7780 1.6232 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 1.2012 1.9562 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | 1.2012 1.9562 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -0.4879 0.9811 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -0.4879 0.9811 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 0.0684 0.6600 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 0.0684 0.6600 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 1.2012 -0.0412 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 1.2012 -0.0412 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 0.6483 -0.3605 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 0.6483 -0.3605 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 0.6483 -0.9989 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 0.6483 -0.9989 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 1.2012 -1.3182 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 1.2012 -1.3182 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 1.7542 -0.9989 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 1.7542 -0.9989 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 1.7542 -0.3605 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 1.7542 -0.3605 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 2.3543 1.9559 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | 2.3543 1.9559 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 1.2012 -1.9562 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | 1.2012 -1.9562 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 0.0707 0.0085 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | 0.0707 0.0085 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -1.7083 -0.3088 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 | + | -1.7083 -0.3088 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 |
| − | -1.3501 -0.7816 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 | + | -1.3501 -0.7816 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 |
| − | -0.8343 -0.5811 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 | + | -0.8343 -0.5811 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 |
| − | -0.3366 -0.5757 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 | + | -0.3366 -0.5757 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 |
| − | -0.6983 -0.2139 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | -0.6983 -0.2139 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -1.2252 -0.4031 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 | + | -1.2252 -0.4031 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 |
| − | -2.3543 -0.4819 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | -2.3543 -0.4819 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -1.9085 -0.8088 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | -1.9085 -0.8088 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -0.5388 -1.0772 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | -0.5388 -1.0772 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 2.3067 -1.3179 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | 2.3067 -1.3179 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -1.0440 1.9441 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | -1.0440 1.9441 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -2.1625 -0.0546 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -2.1625 -0.0546 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -2.3293 0.9314 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | -2.3293 0.9314 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 7 1 0 0 0 0 | + | 6 7 1 0 0 0 0 |
| − | 7 8 1 0 0 0 0 | + | 7 8 1 0 0 0 0 |
| − | 8 3 1 0 0 0 0 | + | 8 3 1 0 0 0 0 |
| − | 1 9 1 0 0 0 0 | + | 1 9 1 0 0 0 0 |
| − | 9 10 2 0 0 0 0 | + | 9 10 2 0 0 0 0 |
| − | 10 4 1 0 0 0 0 | + | 10 4 1 0 0 0 0 |
| − | 5 11 1 0 0 0 0 | + | 5 11 1 0 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 |
| − | 7 17 2 0 0 0 0 | + | 7 17 2 0 0 0 0 |
| − | 14 18 1 0 0 0 0 | + | 14 18 1 0 0 0 0 |
| − | 10 19 1 0 0 0 0 | + | 10 19 1 0 0 0 0 |
| − | 20 21 1 1 0 0 0 | + | 20 21 1 1 0 0 0 |
| − | 21 22 1 1 0 0 0 | + | 21 22 1 1 0 0 0 |
| − | 23 22 1 1 0 0 0 | + | 23 22 1 1 0 0 0 |
| − | 23 24 1 0 0 0 0 | + | 23 24 1 0 0 0 0 |
| − | 24 25 1 0 0 0 0 | + | 24 25 1 0 0 0 0 |
| − | 25 20 1 0 0 0 0 | + | 25 20 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 28 1 0 0 0 0 | + | 22 28 1 0 0 0 0 |
| − | 23 19 1 0 0 0 0 | + | 23 19 1 0 0 0 0 |
| − | 15 29 1 0 0 0 0 | + | 15 29 1 0 0 0 0 |
| − | 1 30 1 0 0 0 0 | + | 1 30 1 0 0 0 0 |
| − | 25 31 1 0 0 0 0 | + | 25 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 34 | + | M SBL 1 1 34 |
| − | M SMT 1 CH2OH | + | M SMT 1 CH2OH |
| − | M SVB 1 34 -1.617 -0.0064 | + | M SVB 1 34 -1.617 -0.0064 |
| − | S SKP 8 | + | S SKP 8 |
| − | ID FLNAACGS0001 | + | ID FLNAACGS0001 |
| − | KNApSAcK_ID C00010248 | + | KNApSAcK_ID C00010248 |
| − | NAME 5,7,3',4'-Tetrahydroxy-4-phenylcoumarin 5-O-glucoside | + | NAME 5,7,3',4'-Tetrahydroxy-4-phenylcoumarin 5-O-glucoside |
| − | CAS_RN 116329-89-6 | + | CAS_RN 116329-89-6 |
| − | FORMULA C21H20O11 | + | FORMULA C21H20O11 |
| − | EXACTMASS 448.100561482 | + | EXACTMASS 448.100561482 |
| − | AVERAGEMASS 448.3769 | + | AVERAGEMASS 448.3769 |
| − | SMILES [C@@H]([C@@H]1Oc(c23)cc(O)cc2OC(=O)C=C(c(c4)cc(c(O)c4)O)3)(O)[C@@H](O)[C@@H](O)C(O1)CO | + | SMILES [C@@H]([C@@H]1Oc(c23)cc(O)cc2OC(=O)C=C(c(c4)cc(c(O)c4)O)3)(O)[C@@H](O)[C@@H](O)C(O1)CO |
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
-0.4879 1.6231 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0684 1.9443 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6245 1.6232 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6245 0.9572 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2012 0.6243 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7780 0.9572 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7780 1.6232 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2012 1.9562 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.4879 0.9811 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0684 0.6600 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2012 -0.0412 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6483 -0.3605 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6483 -0.9989 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2012 -1.3182 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7542 -0.9989 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7542 -0.3605 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3543 1.9559 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.2012 -1.9562 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.0707 0.0085 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.7083 -0.3088 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.3501 -0.7816 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.8343 -0.5811 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.3366 -0.5757 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.6983 -0.2139 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.2252 -0.4031 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0
-2.3543 -0.4819 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.9085 -0.8088 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.5388 -1.0772 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.3067 -1.3179 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.0440 1.9441 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.1625 -0.0546 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3293 0.9314 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 7 1 0 0 0 0
7 8 1 0 0 0 0
8 3 1 0 0 0 0
1 9 1 0 0 0 0
9 10 2 0 0 0 0
10 4 1 0 0 0 0
5 11 1 0 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
7 17 2 0 0 0 0
14 18 1 0 0 0 0
10 19 1 0 0 0 0
20 21 1 1 0 0 0
21 22 1 1 0 0 0
23 22 1 1 0 0 0
23 24 1 0 0 0 0
24 25 1 0 0 0 0
25 20 1 0 0 0 0
20 26 1 0 0 0 0
21 27 1 0 0 0 0
22 28 1 0 0 0 0
23 19 1 0 0 0 0
15 29 1 0 0 0 0
1 30 1 0 0 0 0
25 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 34
M SMT 1 CH2OH
M SVB 1 34 -1.617 -0.0064
S SKP 8
ID FLNAACGS0001
KNApSAcK_ID C00010248
NAME 5,7,3',4'-Tetrahydroxy-4-phenylcoumarin 5-O-glucoside
CAS_RN 116329-89-6
FORMULA C21H20O11
EXACTMASS 448.100561482
AVERAGEMASS 448.3769
SMILES [C@@H]([C@@H]1Oc(c23)cc(O)cc2OC(=O)C=C(c(c4)cc(c(O)c4)O)3)(O)[C@@H](O)[C@@H](O)C(O1)CO
M END
