Mol:FL5FCENSS001
From Metabolomics.JP
(Difference between revisions)
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| − | Copyright: ARM project http://www.metabolome.jp/ | + | Copyright: ARM project http://www.metabolome.jp/ |
| − | 28 30 0 0 0 0 0 0 0 0999 V2000 | + | 28 30 0 0 0 0 0 0 0 0999 V2000 |
| − | -2.4080 -0.2371 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -2.4080 -0.2371 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -2.4080 -0.8794 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -2.4080 -0.8794 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -1.8517 -1.2006 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -1.8517 -1.2006 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -1.2954 -0.8794 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -1.2954 -0.8794 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -1.2954 -0.2371 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -1.2954 -0.2371 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -1.8517 0.0841 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -1.8517 0.0841 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -0.7391 -1.2006 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -0.7391 -1.2006 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -0.1828 -0.8794 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -0.1828 -0.8794 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -0.1828 -0.2371 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -0.1828 -0.2371 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -0.7391 0.0841 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | -0.7391 0.0841 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -0.7391 -1.7014 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | -0.7391 -1.7014 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 0.3733 0.0840 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 0.3733 0.0840 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 0.9403 -0.2433 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 0.9403 -0.2433 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 1.5073 0.0840 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 1.5073 0.0840 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 1.5073 0.7387 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 1.5073 0.7387 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 0.9403 1.0660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 0.9403 1.0660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 0.3733 0.7387 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 0.3733 0.7387 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 0.9403 1.7427 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | 0.9403 1.7427 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -1.8511 -1.7427 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | -1.8511 -1.7427 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 0.1637 -1.3954 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | 0.1637 -1.3954 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 1.1605 -2.0934 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | 1.1605 -2.0934 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 0.6402 -1.7218 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 | + | 0.6402 -1.7218 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 0.9209 -1.3208 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | 0.9209 -1.3208 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 0.3283 -2.1671 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | 0.3283 -2.1671 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -2.7465 0.4142 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | -2.7465 0.4142 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -3.2077 1.3015 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -3.2077 1.3015 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 2.0320 1.1911 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | 2.0320 1.1911 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 2.7465 0.7786 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 2.7465 0.7786 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 |
| − | 16 18 1 0 0 0 0 | + | 16 18 1 0 0 0 0 |
| − | 19 3 1 0 0 0 0 | + | 19 3 1 0 0 0 0 |
| − | 22 23 2 0 0 0 0 | + | 22 23 2 0 0 0 0 |
| − | 22 24 2 0 0 0 0 | + | 22 24 2 0 0 0 0 |
| − | 21 22 1 0 0 0 0 | + | 21 22 1 0 0 0 0 |
| − | 20 22 1 0 0 0 0 | + | 20 22 1 0 0 0 0 |
| − | 8 20 1 0 0 0 0 | + | 8 20 1 0 0 0 0 |
| − | 1 25 1 0 0 0 0 | + | 1 25 1 0 0 0 0 |
| − | 25 26 1 0 0 0 0 | + | 25 26 1 0 0 0 0 |
| − | 15 27 1 0 0 0 0 | + | 15 27 1 0 0 0 0 |
| − | 27 28 1 0 0 0 0 | + | 27 28 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 27 28 | + | M SAL 2 2 27 28 |
| − | M SBL 2 1 29 | + | M SBL 2 1 29 |
| − | M SMT 2 OCH3 | + | M SMT 2 OCH3 |
| − | M SVB 2 29 2.032 1.1911 | + | M SVB 2 29 2.032 1.1911 |
| − | M STY 1 1 SUP | + | M STY 1 1 SUP |
| − | M SLB 1 1 1 | + | M SLB 1 1 1 |
| − | M SAL 1 2 25 26 | + | M SAL 1 2 25 26 |
| − | M SBL 1 1 27 | + | M SBL 1 1 27 |
| − | M SMT 1 OCH3 | + | M SMT 1 OCH3 |
| − | M SVB 1 27 -2.7465 0.4142 | + | M SVB 1 27 -2.7465 0.4142 |
| − | S SKP 8 | + | S SKP 8 |
| − | ID FL5FCENSS001 | + | ID FL5FCENSS001 |
| − | KNApSAcK_ID C00004975 | + | KNApSAcK_ID C00004975 |
| − | NAME Ombuin 3-O-sulfate | + | NAME Ombuin 3-O-sulfate |
| − | CAS_RN 112106-74-8 | + | CAS_RN 112106-74-8 |
| − | FORMULA C17H14O10S | + | FORMULA C17H14O10S |
| − | EXACTMASS 410.030767358 | + | EXACTMASS 410.030767358 |
| − | AVERAGEMASS 410.35306 | + | AVERAGEMASS 410.35306 |
| − | SMILES COc(c3)cc(O1)c(c(O)3)C(=O)C(OS(O)(=O)=O)=C1c(c2)cc(O)c(OC)c2 | + | SMILES COc(c3)cc(O1)c(c(O)3)C(=O)C(OS(O)(=O)=O)=C1c(c2)cc(O)c(OC)c2 |
M END | M END | ||
| − | |||
Latest revision as of 09:00, 14 March 2009
Copyright: ARM project http://www.metabolome.jp/
28 30 0 0 0 0 0 0 0 0999 V2000
-2.4080 -0.2371 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4080 -0.8794 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8517 -1.2006 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2954 -0.8794 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2954 -0.2371 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8517 0.0841 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7391 -1.2006 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1828 -0.8794 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1828 -0.2371 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7391 0.0841 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.7391 -1.7014 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.3733 0.0840 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9403 -0.2433 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5073 0.0840 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5073 0.7387 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9403 1.0660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3733 0.7387 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9403 1.7427 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.8511 -1.7427 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.1637 -1.3954 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.1605 -2.0934 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.6402 -1.7218 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
0.9209 -1.3208 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.3283 -2.1671 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.7465 0.4142 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.2077 1.3015 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0320 1.1911 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.7465 0.7786 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
16 18 1 0 0 0 0
19 3 1 0 0 0 0
22 23 2 0 0 0 0
22 24 2 0 0 0 0
21 22 1 0 0 0 0
20 22 1 0 0 0 0
8 20 1 0 0 0 0
1 25 1 0 0 0 0
25 26 1 0 0 0 0
15 27 1 0 0 0 0
27 28 1 0 0 0 0
M STY 1 2 SUP
M SLB 1 2 2
M SAL 2 2 27 28
M SBL 2 1 29
M SMT 2 OCH3
M SVB 2 29 2.032 1.1911
M STY 1 1 SUP
M SLB 1 1 1
M SAL 1 2 25 26
M SBL 1 1 27
M SMT 1 OCH3
M SVB 1 27 -2.7465 0.4142
S SKP 8
ID FL5FCENSS001
KNApSAcK_ID C00004975
NAME Ombuin 3-O-sulfate
CAS_RN 112106-74-8
FORMULA C17H14O10S
EXACTMASS 410.030767358
AVERAGEMASS 410.35306
SMILES COc(c3)cc(O1)c(c(O)3)C(=O)C(OS(O)(=O)=O)=C1c(c2)cc(O)c(OC)c2
M END
