Mol:FL2F3CGS0001
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 |
| − | -0.7681 -0.1937 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -0.7681 -0.1937 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -0.7681 -0.8360 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -0.7681 -0.8360 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -0.2118 -1.1572 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -0.2118 -1.1572 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 0.3445 -0.8360 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 0.3445 -0.8360 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 0.3445 -0.1937 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 0.3445 -0.1937 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -0.2118 0.1275 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -0.2118 0.1275 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 0.9008 -1.1572 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 0.9008 -1.1572 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 1.4571 -0.8360 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 1.4571 -0.8360 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 1.4571 -0.1937 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 1.4571 -0.1937 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 0.9008 0.1275 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | 0.9008 0.1275 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 2.0132 0.1274 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 2.0132 0.1274 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 2.5802 -0.1999 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 2.5802 -0.1999 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 3.1472 0.1274 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 3.1472 0.1274 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 3.1472 0.7821 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 3.1472 0.7821 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 2.5802 1.1094 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 2.5802 1.1094 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 2.0132 0.7821 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 2.0132 0.7821 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 0.9008 -1.7010 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | 0.9008 -1.7010 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 3.7140 1.1093 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | 3.7140 1.1093 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -1.3242 0.1274 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | -1.3242 0.1274 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 2.5257 1.7010 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | 2.5257 1.7010 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -3.3269 -0.0292 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -3.3269 -0.0292 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -2.9806 -0.4862 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -2.9806 -0.4862 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -2.4820 -0.2923 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -2.4820 -0.2923 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -1.9624 -0.2981 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -1.9624 -0.2981 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -2.3505 0.0625 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | -2.3505 0.0625 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -2.8598 -0.1203 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -2.8598 -0.1203 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -3.7140 -0.2527 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | -3.7140 -0.2527 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -3.5204 -0.5125 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | -3.5204 -0.5125 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -2.1964 -0.7719 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | -2.1964 -0.7719 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -0.2118 0.7696 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | -0.2118 0.7696 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -2.6367 0.2311 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -2.6367 0.2311 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -3.4336 0.4447 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | -3.4336 0.4447 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 1 0 0 0 0 | + | 8 9 1 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 |
| − | 9 11 1 0 0 0 0 | + | 9 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 |
| − | 1 19 1 0 0 0 0 | + | 1 19 1 0 0 0 0 |
| − | 20 15 1 0 0 0 0 | + | 20 15 1 0 0 0 0 |
| − | 21 22 1 1 0 0 0 | + | 21 22 1 1 0 0 0 |
| − | 22 23 1 1 0 0 0 | + | 22 23 1 1 0 0 0 |
| − | 24 23 1 1 0 0 0 | + | 24 23 1 1 0 0 0 |
| − | 24 25 1 0 0 0 0 | + | 24 25 1 0 0 0 0 |
| − | 25 26 1 0 0 0 0 | + | 25 26 1 0 0 0 0 |
| − | 26 21 1 0 0 0 0 | + | 26 21 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 29 1 0 0 0 0 | + | 23 29 1 0 0 0 0 |
| − | 24 19 1 0 0 0 0 | + | 24 19 1 0 0 0 0 |
| − | 6 30 1 0 0 0 0 | + | 6 30 1 0 0 0 0 |
| − | 26 31 1 0 0 0 0 | + | 26 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 SBV 1 34 -6.2952 6.5722 | + | M SBV 1 34 -6.2952 6.5722 |
| − | S SKP 8 | + | S SKP 8 |
| − | ID FL2F3CGS0001 | + | ID FL2F3CGS0001 |
| − | KNApSAcK_ID C00008282 | + | KNApSAcK_ID C00008282 |
| − | NAME Isookaninglucoside | + | NAME Isookaninglucoside |
| − | CAS_RN 577-38-8 | + | CAS_RN 577-38-8 |
| − | FORMULA C21H22O11 | + | FORMULA C21H22O11 |
| − | EXACTMASS 450.116211546 | + | EXACTMASS 450.116211546 |
| − | AVERAGEMASS 450.39278 | + | AVERAGEMASS 450.39278 |
| − | SMILES c(c1)c(C(C2)Oc(c3O)c(ccc3OC(O4)C(O)C(O)C(O)C4CO)C(=O)2)cc(c(O)1)O | + | SMILES c(c1)c(C(C2)Oc(c3O)c(ccc3OC(O4)C(O)C(O)C(O)C4CO)C(=O)2)cc(c(O)1)O |
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
-0.7681 -0.1937 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7681 -0.8360 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2118 -1.1572 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3445 -0.8360 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3445 -0.1937 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2118 0.1275 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9008 -1.1572 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4571 -0.8360 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4571 -0.1937 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9008 0.1275 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.0132 0.1274 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5802 -0.1999 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1472 0.1274 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1472 0.7821 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5802 1.1094 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0132 0.7821 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9008 -1.7010 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3.7140 1.1093 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.3242 0.1274 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.5257 1.7010 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.3269 -0.0292 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9806 -0.4862 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4820 -0.2923 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9624 -0.2981 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3505 0.0625 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.8598 -0.1203 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7140 -0.2527 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.5204 -0.5125 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.1964 -0.7719 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.2118 0.7696 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.6367 0.2311 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4336 0.4447 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 1 0 0 0 0
9 10 1 0 0 0 0
10 5 1 0 0 0 0
9 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
1 19 1 0 0 0 0
20 15 1 0 0 0 0
21 22 1 1 0 0 0
22 23 1 1 0 0 0
24 23 1 1 0 0 0
24 25 1 0 0 0 0
25 26 1 0 0 0 0
26 21 1 0 0 0 0
21 27 1 0 0 0 0
22 28 1 0 0 0 0
23 29 1 0 0 0 0
24 19 1 0 0 0 0
6 30 1 0 0 0 0
26 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 SBV 1 34 -6.2952 6.5722
S SKP 8
ID FL2F3CGS0001
KNApSAcK_ID C00008282
NAME Isookaninglucoside
CAS_RN 577-38-8
FORMULA C21H22O11
EXACTMASS 450.116211546
AVERAGEMASS 450.39278
SMILES c(c1)c(C(C2)Oc(c3O)c(ccc3OC(O4)C(O)C(O)C(O)C4CO)C(=O)2)cc(c(O)1)O
M END
