Mol:FL3FACGS0010
From Metabolomics.JP
(Difference between revisions)
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| − | 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 |
| − | -0.7110 -0.2059 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -0.7110 -0.2059 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -0.7110 -1.0153 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -0.7110 -1.0153 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -0.0098 -1.4201 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -0.0098 -1.4201 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 0.6911 -1.0153 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 0.6911 -1.0153 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 0.6911 -0.2059 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 0.6911 -0.2059 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -0.0098 0.1990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -0.0098 0.1990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 1.3923 -1.4201 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 1.3923 -1.4201 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 2.0934 -1.0153 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 2.0934 -1.0153 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 2.0934 -0.2059 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 2.0934 -0.2059 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 1.3923 0.1990 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | 1.3923 0.1990 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 1.3924 -2.2614 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | 1.3924 -2.2614 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 2.7942 0.1989 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 2.7942 0.1989 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 3.5087 -0.2138 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 3.5087 -0.2138 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 4.2232 0.1989 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 4.2232 0.1989 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 4.2232 1.0239 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 4.2232 1.0239 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 3.5087 1.4364 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 3.5087 1.4364 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 2.7942 1.0239 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 2.7942 1.0239 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -1.5184 0.2604 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | -1.5184 0.2604 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -0.0098 -2.2280 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | -0.0098 -2.2280 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 3.5087 2.2614 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | 3.5087 2.2614 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 4.9377 1.4364 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | 4.9377 1.4364 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -4.7062 0.4573 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -4.7062 0.4573 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -4.1051 -0.3361 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -4.1051 -0.3361 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -3.2395 0.0005 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -3.2395 0.0005 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -2.4044 0.0094 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -2.4044 0.0094 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -3.0113 0.6165 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | -3.0113 0.6165 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -3.7685 0.2168 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -3.7685 0.2168 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -4.6258 0.7960 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | -4.6258 0.7960 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -4.9377 -0.3006 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | -4.9377 -0.3006 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -2.4742 -0.5859 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | -2.4742 -0.5859 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -4.1980 1.1619 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -4.1980 1.1619 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -3.8692 2.0655 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | -3.8692 2.0655 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -4.5968 0.0665 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | -4.5968 0.0665 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 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 |
| − | 18 1 1 0 0 0 0 | + | 18 1 1 0 0 0 0 |
| − | 3 19 1 0 0 0 0 | + | 3 19 1 0 0 0 0 |
| − | 16 20 1 0 0 0 0 | + | 16 20 1 0 0 0 0 |
| − | 15 21 1 0 0 0 0 | + | 15 21 1 0 0 0 0 |
| − | 22 23 1 1 0 0 0 | + | 22 23 1 1 0 0 0 |
| − | 23 24 1 1 0 0 0 | + | 23 24 1 1 0 0 0 |
| − | 25 24 1 1 0 0 0 | + | 25 24 1 1 0 0 0 |
| − | 25 26 1 0 0 0 0 | + | 25 26 1 0 0 0 0 |
| − | 26 27 1 0 0 0 0 | + | 26 27 1 0 0 0 0 |
| − | 27 22 1 0 0 0 0 | + | 27 22 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 30 1 0 0 0 0 | + | 24 30 1 0 0 0 0 |
| − | 25 18 1 0 0 0 0 | + | 25 18 1 0 0 0 0 |
| − | 31 32 2 0 0 0 0 | + | 31 32 2 0 0 0 0 |
| − | 31 33 1 0 0 0 0 | + | 31 33 1 0 0 0 0 |
| − | 27 31 1 0 0 0 0 | + | 27 31 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 3 31 32 33 | + | M SAL 1 3 31 32 33 |
| − | M SBL 1 1 36 | + | M SBL 1 1 36 |
| − | M SMT 1 ^ COOH | + | M SMT 1 ^ COOH |
| − | M SBV 1 36 0.4295 -0.9450 | + | M SBV 1 36 0.4295 -0.9450 |
| − | S SKP 5 | + | S SKP 5 |
| − | ID FL3FACGS0010 | + | ID FL3FACGS0010 |
| − | FORMULA C21H18O12 | + | FORMULA C21H18O12 |
| − | EXACTMASS 462.07982604 | + | EXACTMASS 462.07982604 |
| − | AVERAGEMASS 462.36042 | + | AVERAGEMASS 462.36042 |
| − | SMILES C(C(Oc(c4)cc(c(c4O)3)OC(=CC(=O)3)c(c2)cc(c(O)c2)O)1)(O)C(O)C(C(C(O)=O)O1)O | + | SMILES C(C(Oc(c4)cc(c(c4O)3)OC(=CC(=O)3)c(c2)cc(c(O)c2)O)1)(O)C(O)C(C(C(O)=O)O1)O |
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
-0.7110 -0.2059 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7110 -1.0153 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0098 -1.4201 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6911 -1.0153 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6911 -0.2059 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0098 0.1990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3923 -1.4201 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0934 -1.0153 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0934 -0.2059 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3923 0.1990 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.3924 -2.2614 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.7942 0.1989 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5087 -0.2138 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2232 0.1989 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2232 1.0239 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5087 1.4364 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7942 1.0239 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5184 0.2604 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.0098 -2.2280 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3.5087 2.2614 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
4.9377 1.4364 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.7062 0.4573 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1051 -0.3361 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2395 0.0005 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4044 0.0094 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0113 0.6165 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.7685 0.2168 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.6258 0.7960 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.9377 -0.3006 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.4742 -0.5859 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.1980 1.1619 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8692 2.0655 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.5968 0.0665 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 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
18 1 1 0 0 0 0
3 19 1 0 0 0 0
16 20 1 0 0 0 0
15 21 1 0 0 0 0
22 23 1 1 0 0 0
23 24 1 1 0 0 0
25 24 1 1 0 0 0
25 26 1 0 0 0 0
26 27 1 0 0 0 0
27 22 1 0 0 0 0
22 28 1 0 0 0 0
23 29 1 0 0 0 0
24 30 1 0 0 0 0
25 18 1 0 0 0 0
31 32 2 0 0 0 0
31 33 1 0 0 0 0
27 31 1 0 0 0 0
M STY 1 1 SUP
M SLB 1 1 1
M SAL 1 3 31 32 33
M SBL 1 1 36
M SMT 1 ^ COOH
M SBV 1 36 0.4295 -0.9450
S SKP 5
ID FL3FACGS0010
FORMULA C21H18O12
EXACTMASS 462.07982604
AVERAGEMASS 462.36042
SMILES C(C(Oc(c4)cc(c(c4O)3)OC(=CC(=O)3)c(c2)cc(c(O)c2)O)1)(O)C(O)C(C(C(O)=O)O1)O
M END
