Mol:FLIA1CGS0006
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 |
| − | -1.5562 0.8866 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | -1.5562 0.8866 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -0.9999 0.5654 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -0.9999 0.5654 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -0.4436 0.8866 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -0.4436 0.8866 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 0.1125 0.5655 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 0.1125 0.5655 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 0.1125 -0.1004 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 0.1125 -0.1004 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 0.6893 -0.4334 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 0.6893 -0.4334 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 1.2660 -0.1004 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 1.2660 -0.1004 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 1.2660 0.5655 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 1.2660 0.5655 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 0.6893 0.8985 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | 0.6893 0.8985 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -0.9997 -0.0766 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -0.9997 -0.0766 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -0.4436 -0.3977 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -0.4436 -0.3977 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 0.6893 -1.0989 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | 0.6893 -1.0989 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 1.8423 -0.4332 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 1.8423 -0.4332 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 1.8423 -1.0698 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 1.8423 -1.0698 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 2.3937 -1.3881 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 2.3937 -1.3881 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 2.9450 -1.0698 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 2.9450 -1.0698 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 2.9450 -0.4332 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 2.9450 -0.4332 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 2.3937 -0.1149 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 2.3937 -0.1149 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -3.6601 0.6828 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 | + | -3.6601 0.6828 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 |
| − | -3.3138 0.2258 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 | + | -3.3138 0.2258 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 |
| − | -2.8153 0.4197 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 | + | -2.8153 0.4197 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 |
| − | -2.2956 0.4139 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 | + | -2.2956 0.4139 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 |
| − | -2.6837 0.7745 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | -2.6837 0.7745 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -3.1931 0.5917 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 | + | -3.1931 0.5917 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 |
| − | -3.3906 1.6886 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | -3.3906 1.6886 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -3.8536 0.1995 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | -3.8536 0.1995 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -2.5296 -0.0599 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | -2.5296 -0.0599 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 3.4964 -0.1149 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | 3.4964 -0.1149 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -3.4523 1.1789 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -3.4523 1.1789 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -4.1281 1.6521 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | -4.1281 1.6521 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 3.8110 -1.5698 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | 3.8110 -1.5698 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 4.6771 -2.0698 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 4.6771 -2.0698 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 -2.9099 1.1677 | + | M SVB 2 32 -2.9099 1.1677 |
| − | 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 3.1391 -1.2761 | + | M SVB 1 34 3.1391 -1.2761 |
| − | S SKP 8 | + | S SKP 8 |
| − | ID FLIA1CGS0006 | + | ID FLIA1CGS0006 |
| − | KNApSAcK_ID C00010160 | + | KNApSAcK_ID C00010160 |
| − | NAME Calycosin 7-O-galactoside | + | NAME Calycosin 7-O-galactoside |
| − | CAS_RN 114272-30-9 | + | CAS_RN 114272-30-9 |
| − | 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
-1.5562 0.8866 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.9999 0.5654 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4436 0.8866 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1125 0.5655 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1125 -0.1004 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6893 -0.4334 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2660 -0.1004 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2660 0.5655 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6893 0.8985 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.9997 -0.0766 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4436 -0.3977 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6893 -1.0989 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.8423 -0.4332 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8423 -1.0698 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3937 -1.3881 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9450 -1.0698 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9450 -0.4332 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3937 -0.1149 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6601 0.6828 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.3138 0.2258 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.8153 0.4197 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.2956 0.4139 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.6837 0.7745 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.1931 0.5917 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0
-3.3906 1.6886 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.8536 0.1995 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.5296 -0.0599 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3.4964 -0.1149 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.4523 1.1789 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1281 1.6521 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3.8110 -1.5698 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
4.6771 -2.0698 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 -2.9099 1.1677
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 3.1391 -1.2761
S SKP 8
ID FLIA1CGS0006
KNApSAcK_ID C00010160
NAME Calycosin 7-O-galactoside
CAS_RN 114272-30-9
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
