Mol:FL63ADGS0001
From Metabolomics.JP
(Difference between revisions)
| Line 1: | Line 1: | ||
| − | + | ||
| − | + | ||
| − | Copyright: ARM project http://www.metabolome.jp/ | + | Copyright: ARM project http://www.metabolome.jp/ |
| − | 33 36 0 0 0 0 0 0 0 0999 V2000 | + | 33 36 0 0 0 0 0 0 0 0999 V2000 |
| − | -0.3791 -0.1364 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -0.3791 -0.1364 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -0.3791 -0.7345 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -0.3791 -0.7345 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 0.1389 -1.0336 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 0.1389 -1.0336 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 0.6569 -0.7345 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 0.6569 -0.7345 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 0.6569 -0.1364 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 0.6569 -0.1364 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 0.1389 0.1626 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 0.1389 0.1626 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 1.1749 -1.0336 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 1.1749 -1.0336 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 1.6929 -0.7345 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 | + | 1.6929 -0.7345 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 |
| − | 1.6929 -0.1364 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 | + | 1.6929 -0.1364 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 |
| − | 1.1749 0.1626 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | 1.1749 0.1626 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 2.2109 0.1626 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 2.2109 0.1626 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 2.7332 -0.1389 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 2.7332 -0.1389 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 3.2555 0.1626 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 3.2555 0.1626 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 3.2555 0.7657 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 3.2555 0.7657 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 2.7332 1.0673 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 2.7332 1.0673 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 2.2109 0.7657 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 2.2109 0.7657 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 4.2555 0.7657 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | 4.2555 0.7657 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -0.8971 0.1626 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | -0.8971 0.1626 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 2.2109 -1.0336 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | 2.2109 -1.0336 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -3.0953 -0.0363 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 | + | -3.0953 -0.0363 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 |
| − | -2.7241 -0.5262 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 | + | -2.7241 -0.5262 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 |
| − | -2.1896 -0.3184 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 | + | -2.1896 -0.3184 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 |
| − | -1.6739 -0.3128 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 | + | -1.6739 -0.3128 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 |
| − | -2.0486 0.0620 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | -2.0486 0.0620 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -2.5162 -0.1847 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 | + | -2.5162 -0.1847 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 |
| − | -3.7554 -0.2131 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | -3.7554 -0.2131 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -3.3027 -0.5544 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | -3.3027 -0.5544 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -1.8833 -0.8325 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | -1.8833 -0.8325 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 0.1389 -1.6304 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | 0.1389 -1.6304 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 2.9940 1.6304 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | 2.9940 1.6304 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 3.4143 2.5378 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 3.4143 2.5378 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -2.7224 0.7352 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -2.7224 0.7352 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -3.6768 1.0337 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | -3.6768 1.0337 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 1 1 0 0 0 0 | + | 6 1 1 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 6 0 0 0 | + | 9 11 1 6 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 |
| − | 17 14 1 0 0 0 0 | + | 17 14 1 0 0 0 0 |
| − | 1 18 1 0 0 0 0 | + | 1 18 1 0 0 0 0 |
| − | 8 19 1 6 0 0 0 | + | 8 19 1 6 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 18 1 0 0 0 0 | + | 23 18 1 0 0 0 0 |
| − | 3 29 1 0 0 0 0 | + | 3 29 1 0 0 0 0 |
| − | 15 30 1 0 0 0 0 | + | 15 30 1 0 0 0 0 |
| − | 30 31 1 0 0 0 0 | + | 30 31 1 0 0 0 0 |
| − | 25 32 1 0 0 0 0 | + | 25 32 1 0 0 0 0 |
| − | 32 33 1 0 0 0 0 | + | 32 33 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 32 33 | + | M SAL 2 2 32 33 |
| − | M SBL 2 1 35 | + | M SBL 2 1 35 |
| − | M SMT 2 CH2OH | + | M SMT 2 CH2OH |
| − | M SVB 2 35 -2.7224 0.7352 | + | M SVB 2 35 -2.7224 0.7352 |
| − | M STY 1 1 SUP | + | M STY 1 1 SUP |
| − | M SLB 1 1 1 | + | M SLB 1 1 1 |
| − | M SAL 1 2 30 31 | + | M SAL 1 2 30 31 |
| − | M SBL 1 1 33 | + | M SBL 1 1 33 |
| − | M SMT 1 OCH3 | + | M SMT 1 OCH3 |
| − | M SVB 1 33 2.994 1.6304 | + | M SVB 1 33 2.994 1.6304 |
| − | S SKP 8 | + | S SKP 8 |
| − | ID FL63ADGS0001 | + | ID FL63ADGS0001 |
| − | KNApSAcK_ID C00008861 | + | KNApSAcK_ID C00008861 |
| − | NAME Symplocoside | + | NAME Symplocoside |
| − | CAS_RN 76502-76-6 | + | CAS_RN 76502-76-6 |
| − | FORMULA C22H26O11 | + | FORMULA C22H26O11 |
| − | EXACTMASS 466.147511674 | + | EXACTMASS 466.147511674 |
| − | AVERAGEMASS 466.43524 | + | AVERAGEMASS 466.43524 |
| − | SMILES O(c(c1O)cc([C@H]([C@@H]4O)Oc(c2)c(C4)c(cc2O[C@@H]([C@H]3O)OC(CO)[C@@H]([C@@H]3O)O)O)cc1)C | + | SMILES O(c(c1O)cc([C@H]([C@@H]4O)Oc(c2)c(C4)c(cc2O[C@@H]([C@H]3O)OC(CO)[C@@H]([C@@H]3O)O)O)cc1)C |
M END | M END | ||
| − | |||
Latest revision as of 09:00, 14 March 2009
Copyright: ARM project http://www.metabolome.jp/
33 36 0 0 0 0 0 0 0 0999 V2000
-0.3791 -0.1364 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3791 -0.7345 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1389 -1.0336 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6569 -0.7345 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6569 -0.1364 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1389 0.1626 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1749 -1.0336 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6929 -0.7345 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
1.6929 -0.1364 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
1.1749 0.1626 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.2109 0.1626 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7332 -0.1389 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2555 0.1626 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2555 0.7657 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7332 1.0673 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2109 0.7657 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2555 0.7657 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.8971 0.1626 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.2109 -1.0336 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.0953 -0.0363 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.7241 -0.5262 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.1896 -0.3184 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.6739 -0.3128 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.0486 0.0620 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.5162 -0.1847 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0
-3.7554 -0.2131 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.3027 -0.5544 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.8833 -0.8325 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.1389 -1.6304 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.9940 1.6304 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3.4143 2.5378 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7224 0.7352 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6768 1.0337 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 1 1 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 6 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
17 14 1 0 0 0 0
1 18 1 0 0 0 0
8 19 1 6 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 18 1 0 0 0 0
3 29 1 0 0 0 0
15 30 1 0 0 0 0
30 31 1 0 0 0 0
25 32 1 0 0 0 0
32 33 1 0 0 0 0
M STY 1 2 SUP
M SLB 1 2 2
M SAL 2 2 32 33
M SBL 2 1 35
M SMT 2 CH2OH
M SVB 2 35 -2.7224 0.7352
M STY 1 1 SUP
M SLB 1 1 1
M SAL 1 2 30 31
M SBL 1 1 33
M SMT 1 OCH3
M SVB 1 33 2.994 1.6304
S SKP 8
ID FL63ADGS0001
KNApSAcK_ID C00008861
NAME Symplocoside
CAS_RN 76502-76-6
FORMULA C22H26O11
EXACTMASS 466.147511674
AVERAGEMASS 466.43524
SMILES O(c(c1O)cc([C@H]([C@@H]4O)Oc(c2)c(C4)c(cc2O[C@@H]([C@H]3O)OC(CO)[C@@H]([C@@H]3O)O)O)cc1)C
M END
