Mol:FLIA1CGS0003
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 |
| − | -1.4617 1.0316 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | -1.4617 1.0316 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -0.9054 0.7104 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -0.9054 0.7104 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -0.3491 1.0316 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -0.3491 1.0316 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 0.2070 0.7105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 0.2070 0.7105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 0.2070 0.0446 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 0.2070 0.0446 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 0.7837 -0.2884 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 0.7837 -0.2884 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 1.3605 0.0446 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 1.3605 0.0446 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 1.3605 0.7105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 1.3605 0.7105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 0.7837 1.0435 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | 0.7837 1.0435 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -0.9052 0.0684 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -0.9052 0.0684 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -0.3491 -0.2527 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -0.3491 -0.2527 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 0.7837 -0.9539 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | 0.7837 -0.9539 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 1.9368 -0.2882 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 1.9368 -0.2882 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 1.9368 -0.9248 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 1.9368 -0.9248 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 2.4882 -1.2431 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 2.4882 -1.2431 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 3.0395 -0.9248 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 3.0395 -0.9248 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 3.0395 -0.2882 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 3.0395 -0.2882 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 2.4882 0.0301 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 2.4882 0.0301 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -3.4343 0.9078 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 | + | -3.4343 0.9078 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 |
| − | -3.0631 0.4179 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 | + | -3.0631 0.4179 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 |
| − | -2.5286 0.6258 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 | + | -2.5286 0.6258 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 |
| − | -2.0128 0.6313 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 | + | -2.0128 0.6313 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 |
| − | -2.3876 1.0062 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | -2.3876 1.0062 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -2.8552 0.7594 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 | + | -2.8552 0.7594 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 |
| − | -4.0252 0.9596 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | -4.0252 0.9596 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -3.4134 -0.0433 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | -3.4134 -0.0433 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -2.2223 0.1116 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | -2.2223 0.1116 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 3.5909 0.0301 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | 3.5909 0.0301 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -3.5478 1.3017 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -3.5478 1.3017 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -3.8299 2.0770 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | -3.8299 2.0770 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 3.9055 -1.4248 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | 3.9055 -1.4248 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 4.7716 -1.9248 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 4.7716 -1.9248 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 |
| − | 17 28 1 0 0 0 0 | + | 17 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 -3.2537 1.5436 | + | M SVB 2 32 -3.2537 1.5436 |
| − | 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 3.2336 -1.1311 | + | M SVB 1 34 3.2336 -1.1311 |
| − | S SKP 8 | + | S SKP 8 |
| − | ID FLIA1CGS0003 | + | ID FLIA1CGS0003 |
| − | KNApSAcK_ID C00010087 | + | KNApSAcK_ID C00010087 |
| − | NAME Calycosin 7-O-glucoside | + | NAME Calycosin 7-O-glucoside |
| − | CAS_RN 20633-67-4 | + | CAS_RN 20633-67-4 |
| − | FORMULA C22H22O10 | + | FORMULA C22H22O10 |
| − | EXACTMASS 446.121296924 | + | EXACTMASS 446.121296924 |
| − | AVERAGEMASS 446.40408 | + | AVERAGEMASS 446.40408 |
| − | SMILES [C@@H](Oc(c4)ccc(c43)C(C(=CO3)c(c2)ccc(c2O)OC)=O)([C@@H](O)1)OC(CO)[C@H](O)[C@@H]1O | + | SMILES [C@@H](Oc(c4)ccc(c43)C(C(=CO3)c(c2)ccc(c2O)OC)=O)([C@@H](O)1)OC(CO)[C@H](O)[C@@H]1O |
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
-1.4617 1.0316 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.9054 0.7104 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3491 1.0316 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2070 0.7105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2070 0.0446 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7837 -0.2884 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3605 0.0446 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3605 0.7105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7837 1.0435 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.9052 0.0684 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3491 -0.2527 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7837 -0.9539 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.9368 -0.2882 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9368 -0.9248 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4882 -1.2431 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0395 -0.9248 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0395 -0.2882 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4882 0.0301 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4343 0.9078 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.0631 0.4179 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.5286 0.6258 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.0128 0.6313 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.3876 1.0062 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.8552 0.7594 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0
-4.0252 0.9596 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.4134 -0.0433 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.2223 0.1116 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3.5909 0.0301 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.5478 1.3017 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8299 2.0770 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3.9055 -1.4248 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
4.7716 -1.9248 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
17 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 -3.2537 1.5436
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 3.2336 -1.1311
S SKP 8
ID FLIA1CGS0003
KNApSAcK_ID C00010087
NAME Calycosin 7-O-glucoside
CAS_RN 20633-67-4
FORMULA C22H22O10
EXACTMASS 446.121296924
AVERAGEMASS 446.40408
SMILES [C@@H](Oc(c4)ccc(c43)C(C(=CO3)c(c2)ccc(c2O)OC)=O)([C@@H](O)1)OC(CO)[C@H](O)[C@@H]1O
M END
