Mol:FL3FACCS0009
From Metabolomics.JP
(Difference between revisions)
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| − | Copyright: ARM project http://www.metabolome.jp/ | + | Copyright: ARM project http://www.metabolome.jp/ |
| − | 35 38 0 0 0 0 0 0 0 0999 V2000 | + | 35 38 0 0 0 0 0 0 0 0999 V2000 |
| − | -0.7799 0.3454 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -0.7799 0.3454 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -0.7799 -0.2969 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -0.7799 -0.2969 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -0.2236 -0.6181 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -0.2236 -0.6181 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 0.3327 -0.2969 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 0.3327 -0.2969 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 0.3327 0.3454 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 0.3327 0.3454 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -0.2236 0.6666 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -0.2236 0.6666 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 0.8890 -0.6181 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 0.8890 -0.6181 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 1.4453 -0.2969 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 1.4453 -0.2969 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 1.4453 0.3454 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 1.4453 0.3454 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 0.8890 0.6666 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | 0.8890 0.6666 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 0.8890 -1.1189 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | 0.8890 -1.1189 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -0.2236 -1.2602 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | -0.2236 -1.2602 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 2.1252 0.7696 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 2.1252 0.7696 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 2.7114 0.4312 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 2.7114 0.4312 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 3.2976 0.7696 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 3.2976 0.7696 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 3.2976 1.4465 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 3.2976 1.4465 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 2.7114 1.7850 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 2.7114 1.7850 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 2.1252 1.4465 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 2.1252 1.4465 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 3.8835 1.7848 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | 3.8835 1.7848 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -3.3332 -0.5414 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 | + | -3.3332 -0.5414 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 |
| − | -2.8176 -1.1189 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 | + | -2.8176 -1.1189 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 |
| − | -2.3020 -0.8096 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 | + | -2.3020 -0.8096 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 |
| − | -1.6007 -0.8921 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 | + | -1.6007 -0.8921 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 |
| − | -2.0957 -0.4383 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | -2.0957 -0.4383 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -2.6526 -0.7064 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 | + | -2.6526 -0.7064 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 |
| − | -3.8835 -0.8591 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | -3.8835 -0.8591 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -3.4600 -1.2014 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | -3.4600 -1.2014 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -1.3360 0.6665 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | -1.3360 0.6665 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -1.9926 -1.3454 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | -1.9926 -1.3454 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 2.7114 2.4615 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | 2.7114 2.4615 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -1.9926 -2.0703 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -1.9926 -2.0703 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -2.5190 -2.3742 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -2.5190 -2.3742 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -1.6014 -2.4615 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | -1.6014 -2.4615 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -2.8345 0.0568 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -2.8345 0.0568 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -3.7929 0.3424 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | -3.7929 0.3424 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 |
| − | 3 12 1 0 0 0 0 | + | 3 12 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 17 1 0 0 0 0 | + | 16 17 1 0 0 0 0 |
| − | 17 18 2 0 0 0 0 | + | 17 18 2 0 0 0 0 |
| − | 18 13 1 0 0 0 0 | + | 18 13 1 0 0 0 0 |
| − | 9 13 1 0 0 0 0 | + | 9 13 1 0 0 0 0 |
| − | 16 19 1 0 0 0 0 | + | 16 19 1 0 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 |
| − | 2 23 1 0 0 0 0 | + | 2 23 1 0 0 0 0 |
| − | 1 28 1 0 0 0 0 | + | 1 28 1 0 0 0 0 |
| − | 22 29 1 0 0 0 0 | + | 22 29 1 0 0 0 0 |
| − | 17 30 1 0 0 0 0 | + | 17 30 1 0 0 0 0 |
| − | 29 31 1 0 0 0 0 | + | 29 31 1 0 0 0 0 |
| − | 31 32 1 0 0 0 0 | + | 31 32 1 0 0 0 0 |
| − | 31 33 2 0 0 0 0 | + | 31 33 2 0 0 0 0 |
| − | 25 34 1 0 0 0 0 | + | 25 34 1 0 0 0 0 |
| − | 34 35 1 0 0 0 0 | + | 34 35 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 34 35 | + | M SAL 1 2 34 35 |
| − | M SBL 1 1 37 | + | M SBL 1 1 37 |
| − | M SMT 1 CH2OH | + | M SMT 1 CH2OH |
| − | M SVB 1 37 -2.8345 0.0568 | + | M SVB 1 37 -2.8345 0.0568 |
| − | S SKP 8 | + | S SKP 8 |
| − | ID FL3FACCS0009 | + | ID FL3FACCS0009 |
| − | KNApSAcK_ID C00006143 | + | KNApSAcK_ID C00006143 |
| − | NAME Isoorientin 2''-acetate;2''-O-Acetylisoorientin | + | NAME Isoorientin 2''-acetate;2''-O-Acetylisoorientin |
| − | CAS_RN 131508-00-4 | + | CAS_RN 131508-00-4 |
| − | FORMULA C23H22O12 | + | FORMULA C23H22O12 |
| − | EXACTMASS 490.111126168 | + | EXACTMASS 490.111126168 |
| − | AVERAGEMASS 490.41358 | + | AVERAGEMASS 490.41358 |
| − | SMILES C(C(=O)3)=C(c(c4)ccc(c4O)O)Oc(c31)cc(O)c([C@@H]([C@@H](OC(C)=O)2)OC([C@@H]([C@@H]2O)O)CO)c(O)1 | + | SMILES C(C(=O)3)=C(c(c4)ccc(c4O)O)Oc(c31)cc(O)c([C@@H]([C@@H](OC(C)=O)2)OC([C@@H]([C@@H]2O)O)CO)c(O)1 |
M END | M END | ||
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Latest revision as of 09:00, 14 March 2009
Copyright: ARM project http://www.metabolome.jp/
35 38 0 0 0 0 0 0 0 0999 V2000
-0.7799 0.3454 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7799 -0.2969 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2236 -0.6181 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3327 -0.2969 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3327 0.3454 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2236 0.6666 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8890 -0.6181 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4453 -0.2969 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4453 0.3454 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8890 0.6666 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.8890 -1.1189 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.2236 -1.2602 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.1252 0.7696 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7114 0.4312 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2976 0.7696 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2976 1.4465 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7114 1.7850 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1252 1.4465 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8835 1.7848 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.3332 -0.5414 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.8176 -1.1189 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.3020 -0.8096 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.6007 -0.8921 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.0957 -0.4383 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.6526 -0.7064 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0
-3.8835 -0.8591 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.4600 -1.2014 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.3360 0.6665 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.9926 -1.3454 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.7114 2.4615 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.9926 -2.0703 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5190 -2.3742 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6014 -2.4615 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.8345 0.0568 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7929 0.3424 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
3 12 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 17 1 0 0 0 0
17 18 2 0 0 0 0
18 13 1 0 0 0 0
9 13 1 0 0 0 0
16 19 1 0 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
2 23 1 0 0 0 0
1 28 1 0 0 0 0
22 29 1 0 0 0 0
17 30 1 0 0 0 0
29 31 1 0 0 0 0
31 32 1 0 0 0 0
31 33 2 0 0 0 0
25 34 1 0 0 0 0
34 35 1 0 0 0 0
M STY 1 1 SUP
M SLB 1 1 1
M SAL 1 2 34 35
M SBL 1 1 37
M SMT 1 CH2OH
M SVB 1 37 -2.8345 0.0568
S SKP 8
ID FL3FACCS0009
KNApSAcK_ID C00006143
NAME Isoorientin 2''-acetate;2''-O-Acetylisoorientin
CAS_RN 131508-00-4
FORMULA C23H22O12
EXACTMASS 490.111126168
AVERAGEMASS 490.41358
SMILES C(C(=O)3)=C(c(c4)ccc(c4O)O)Oc(c31)cc(O)c([C@@H]([C@@H](OC(C)=O)2)OC([C@@H]([C@@H]2O)O)CO)c(O)1
M END
