Mol:FL5FEANSS004
From Metabolomics.JP
(Difference between revisions)
| Line 1: | Line 1: | ||
| − | + | ||
| − | + | ||
| − | Copyright: ARM project http://www.metabolome.jp/ | + | Copyright: ARM project http://www.metabolome.jp/ |
| − | 29 31 0 0 0 0 0 0 0 0999 V2000 | + | 29 31 0 0 0 0 0 0 0 0999 V2000 |
| − | -2.1294 0.1513 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -2.1294 0.1513 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -2.1294 -0.4911 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -2.1294 -0.4911 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -1.5731 -0.8123 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -1.5731 -0.8123 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -1.0168 -0.4911 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -1.0168 -0.4911 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -1.0168 0.1513 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -1.0168 0.1513 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -1.5731 0.4725 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -1.5731 0.4725 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -0.4605 -0.8123 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -0.4605 -0.8123 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 0.0958 -0.4911 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 0.0958 -0.4911 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 0.0958 0.1513 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 0.0958 0.1513 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -0.4605 0.4725 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | -0.4605 0.4725 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -0.4605 -1.3131 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | -0.4605 -1.3131 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 0.6519 0.4723 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 0.6519 0.4723 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 1.2189 0.1450 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 1.2189 0.1450 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 1.7859 0.4723 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 1.7859 0.4723 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 1.7859 1.1270 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 1.7859 1.1270 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 1.2189 1.4544 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 1.2189 1.4544 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 0.6519 1.1270 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 0.6519 1.1270 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -1.5731 -1.4544 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | -1.5731 -1.4544 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 1.8719 -0.7768 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | 1.8719 -0.7768 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 0.6519 -0.7915 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | 0.6519 -0.7915 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 1.2325 -0.7709 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 | + | 1.2325 -0.7709 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 1.2325 -0.2814 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | 1.2325 -0.2814 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 1.2325 -1.3147 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | 1.2325 -1.3147 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 2.3527 1.4543 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | 2.3527 1.4543 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 3.0671 1.0418 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 3.0671 1.0418 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -2.8439 -0.3996 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | -2.8439 -0.3996 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -2.1294 -0.8121 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -2.1294 -0.8121 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -2.3527 0.4702 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | -2.3527 0.4702 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -3.0671 0.8827 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -3.0671 0.8827 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 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 2 0 0 0 0 | + | 8 9 2 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 |
| − | 7 11 2 0 0 0 0 | + | 7 11 2 0 0 0 0 |
| − | 9 12 1 0 0 0 0 | + | 9 12 1 0 0 0 0 |
| − | 12 13 2 0 0 0 0 | + | 12 13 2 0 0 0 0 |
| − | 13 14 1 0 0 0 0 | + | 13 14 1 0 0 0 0 |
| − | 14 15 2 0 0 0 0 | + | 14 15 2 0 0 0 0 |
| − | 15 16 1 0 0 0 0 | + | 15 16 1 0 0 0 0 |
| − | 16 17 2 0 0 0 0 | + | 16 17 2 0 0 0 0 |
| − | 17 12 1 0 0 0 0 | + | 17 12 1 0 0 0 0 |
| − | 3 18 1 0 0 0 0 | + | 3 18 1 0 0 0 0 |
| − | 21 22 2 0 0 0 0 | + | 21 22 2 0 0 0 0 |
| − | 21 23 2 0 0 0 0 | + | 21 23 2 0 0 0 0 |
| − | 20 21 1 0 0 0 0 | + | 20 21 1 0 0 0 0 |
| − | 19 21 1 0 0 0 0 | + | 19 21 1 0 0 0 0 |
| − | 8 20 1 0 0 0 0 | + | 8 20 1 0 0 0 0 |
| − | 15 24 1 0 0 0 0 | + | 15 24 1 0 0 0 0 |
| − | 24 25 1 0 0 0 0 | + | 24 25 1 0 0 0 0 |
| − | 2 26 1 0 0 0 0 | + | 2 26 1 0 0 0 0 |
| − | 26 27 1 0 0 0 0 | + | 26 27 1 0 0 0 0 |
| − | 1 28 1 0 0 0 0 | + | 1 28 1 0 0 0 0 |
| − | 28 29 1 0 0 0 0 | + | 28 29 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 24 25 | + | M SAL 1 2 24 25 |
| − | M SBL 1 1 26 | + | M SBL 1 1 26 |
| − | M SMT 1 OCH3 | + | M SMT 1 OCH3 |
| − | M SBV 1 26 -5.7041 5.0985 | + | M SBV 1 26 -5.7041 5.0985 |
| − | M STY 1 2 SUP | + | M STY 1 2 SUP |
| − | M SLB 1 2 2 | + | M SLB 1 2 2 |
| − | M SAL 2 2 26 27 | + | M SAL 2 2 26 27 |
| − | M SBL 2 1 28 | + | M SBL 2 1 28 |
| − | M SMT 2 ^OCH3 | + | M SMT 2 ^OCH3 |
| − | M SBV 2 28 -6.9854 4.8627 | + | M SBV 2 28 -6.9854 4.8627 |
| − | M STY 1 3 SUP | + | M STY 1 3 SUP |
| − | M SLB 1 3 3 | + | M SLB 1 3 3 |
| − | M SAL 3 2 28 29 | + | M SAL 3 2 28 29 |
| − | M SBL 3 1 30 | + | M SBL 3 1 30 |
| − | M SMT 3 ^OCH3 | + | M SMT 3 ^OCH3 |
| − | M SBV 3 30 -6.4942 5.0902 | + | M SBV 3 30 -6.4942 5.0902 |
| − | S SKP 8 | + | S SKP 8 |
| − | ID FL5FEANSS004 | + | ID FL5FEANSS004 |
| − | KNApSAcK_ID C00004955 | + | KNApSAcK_ID C00004955 |
| − | NAME Mikanin 3-O-sulfate | + | NAME Mikanin 3-O-sulfate |
| − | CAS_RN 129419-17-6 | + | CAS_RN 129419-17-6 |
| − | FORMULA C18H16O10S | + | FORMULA C18H16O10S |
| − | EXACTMASS 424.046417422 | + | EXACTMASS 424.046417422 |
| − | AVERAGEMASS 424.37964 | + | AVERAGEMASS 424.37964 |
| − | SMILES c(c3OC)c(O1)c(c(c3OC)O)C(C(OS(O)(=O)=O)=C1c(c2)ccc(OC)c2)=O | + | SMILES c(c3OC)c(O1)c(c(c3OC)O)C(C(OS(O)(=O)=O)=C1c(c2)ccc(OC)c2)=O |
M END | M END | ||
| − | |||
Latest revision as of 09:00, 14 March 2009
Copyright: ARM project http://www.metabolome.jp/
29 31 0 0 0 0 0 0 0 0999 V2000
-2.1294 0.1513 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1294 -0.4911 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5731 -0.8123 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0168 -0.4911 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0168 0.1513 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5731 0.4725 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4605 -0.8123 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0958 -0.4911 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0958 0.1513 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4605 0.4725 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.4605 -1.3131 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.6519 0.4723 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2189 0.1450 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7859 0.4723 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7859 1.1270 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2189 1.4544 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6519 1.1270 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5731 -1.4544 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.8719 -0.7768 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.6519 -0.7915 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.2325 -0.7709 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
1.2325 -0.2814 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.2325 -1.3147 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.3527 1.4543 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3.0671 1.0418 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8439 -0.3996 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.1294 -0.8121 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3527 0.4702 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.0671 0.8827 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 1 2 0 0 0 0
4 7 1 0 0 0 0
7 8 1 0 0 0 0
8 9 2 0 0 0 0
9 10 1 0 0 0 0
10 5 1 0 0 0 0
7 11 2 0 0 0 0
9 12 1 0 0 0 0
12 13 2 0 0 0 0
13 14 1 0 0 0 0
14 15 2 0 0 0 0
15 16 1 0 0 0 0
16 17 2 0 0 0 0
17 12 1 0 0 0 0
3 18 1 0 0 0 0
21 22 2 0 0 0 0
21 23 2 0 0 0 0
20 21 1 0 0 0 0
19 21 1 0 0 0 0
8 20 1 0 0 0 0
15 24 1 0 0 0 0
24 25 1 0 0 0 0
2 26 1 0 0 0 0
26 27 1 0 0 0 0
1 28 1 0 0 0 0
28 29 1 0 0 0 0
M STY 1 1 SUP
M SLB 1 1 1
M SAL 1 2 24 25
M SBL 1 1 26
M SMT 1 OCH3
M SBV 1 26 -5.7041 5.0985
M STY 1 2 SUP
M SLB 1 2 2
M SAL 2 2 26 27
M SBL 2 1 28
M SMT 2 ^OCH3
M SBV 2 28 -6.9854 4.8627
M STY 1 3 SUP
M SLB 1 3 3
M SAL 3 2 28 29
M SBL 3 1 30
M SMT 3 ^OCH3
M SBV 3 30 -6.4942 5.0902
S SKP 8
ID FL5FEANSS004
KNApSAcK_ID C00004955
NAME Mikanin 3-O-sulfate
CAS_RN 129419-17-6
FORMULA C18H16O10S
EXACTMASS 424.046417422
AVERAGEMASS 424.37964
SMILES c(c3OC)c(O1)c(c(c3OC)O)C(C(OS(O)(=O)=O)=C1c(c2)ccc(OC)c2)=O
M END
