Mol:FL3FFACS0002
From Metabolomics.JP
(Difference between revisions)
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| − | Copyright: ARM project http://www.metabolome.jp/ | + | Copyright: ARM project http://www.metabolome.jp/ |
| − | 34 37 0 0 0 0 0 0 0 0999 V2000 | + | 34 37 0 0 0 0 0 0 0 0999 V2000 |
| − | -0.7799 0.1257 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -0.7799 0.1257 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -0.7799 -0.5167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -0.7799 -0.5167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -0.2236 -0.8379 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -0.2236 -0.8379 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 0.3327 -0.5167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 0.3327 -0.5167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 0.3327 0.1257 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 0.3327 0.1257 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -0.2236 0.4468 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -0.2236 0.4468 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 0.8890 -0.8379 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 0.8890 -0.8379 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 1.4453 -0.5167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 1.4453 -0.5167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 1.4453 0.1257 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 1.4453 0.1257 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 0.8890 0.4468 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | 0.8890 0.4468 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 0.8890 -1.3387 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | 0.8890 -1.3387 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -0.2236 -1.4800 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | -0.2236 -1.4800 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 2.1252 0.5498 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 2.1252 0.5498 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 2.7114 0.2114 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 2.7114 0.2114 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 3.2976 0.5498 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 3.2976 0.5498 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 3.2976 1.2267 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 3.2976 1.2267 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 2.7114 1.5652 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 2.7114 1.5652 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 2.1252 1.2267 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 2.1252 1.2267 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 3.8835 1.5650 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | 3.8835 1.5650 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -3.3332 -0.7612 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 | + | -3.3332 -0.7612 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 |
| − | -2.8176 -1.3387 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 | + | -2.8176 -1.3387 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 |
| − | -2.3020 -1.0293 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 | + | -2.3020 -1.0293 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 |
| − | -1.6007 -1.1118 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 | + | -1.6007 -1.1118 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 |
| − | -2.0957 -0.6581 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | -2.0957 -0.6581 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -2.6526 -0.9262 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 | + | -2.6526 -0.9262 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 |
| − | -3.8835 -1.0789 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | -3.8835 -1.0789 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -3.4600 -1.4212 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | -3.4600 -1.4212 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -1.9926 -1.5652 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | -1.9926 -1.5652 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 0.0545 1.0199 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | 0.0545 1.0199 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 0.4911 1.9196 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 0.4911 1.9196 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -1.1371 0.7444 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | -1.1371 0.7444 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -1.6371 1.6104 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -1.6371 1.6104 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -2.8345 -0.1630 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -2.8345 -0.1630 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -3.7929 0.1226 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | -3.7929 0.1226 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 |
| − | 22 28 1 0 0 0 0 | + | 22 28 1 0 0 0 0 |
| − | 6 29 1 0 0 0 0 | + | 6 29 1 0 0 0 0 |
| − | 29 30 1 0 0 0 0 | + | 29 30 1 0 0 0 0 |
| − | 1 31 1 0 0 0 0 | + | 1 31 1 0 0 0 0 |
| − | 31 32 1 0 0 0 0 | + | 31 32 1 0 0 0 0 |
| − | 25 33 1 0 0 0 0 | + | 25 33 1 0 0 0 0 |
| − | 33 34 1 0 0 0 0 | + | 33 34 1 0 0 0 0 |
| − | M STY 1 3 SUP | + | M STY 1 3 SUP |
| − | M SLB 1 3 3 | + | M SLB 1 3 3 |
| − | M SAL 3 2 33 34 | + | M SAL 3 2 33 34 |
| − | M SBL 3 1 36 | + | M SBL 3 1 36 |
| − | M SMT 3 CH2OH | + | M SMT 3 CH2OH |
| − | M SVB 3 36 -2.8345 -0.163 | + | M SVB 3 36 -2.8345 -0.163 |
| − | M STY 1 2 SUP | + | M STY 1 2 SUP |
| − | M SLB 1 2 2 | + | M SLB 1 2 2 |
| − | M SAL 2 2 31 32 | + | M SAL 2 2 31 32 |
| − | M SBL 2 1 34 | + | M SBL 2 1 34 |
| − | M SMT 2 OCH3 | + | M SMT 2 OCH3 |
| − | M SVB 2 34 -1.1371 0.7444 | + | M SVB 2 34 -1.1371 0.7444 |
| − | M STY 1 1 SUP | + | M STY 1 1 SUP |
| − | M SLB 1 1 1 | + | M SLB 1 1 1 |
| − | M SAL 1 2 29 30 | + | M SAL 1 2 29 30 |
| − | M SBL 1 1 32 | + | M SBL 1 1 32 |
| − | M SMT 1 OCH3 | + | M SMT 1 OCH3 |
| − | M SVB 1 32 0.0545 1.0199 | + | M SVB 1 32 0.0545 1.0199 |
| − | S SKP 8 | + | S SKP 8 |
| − | ID FL3FFACS0002 | + | ID FL3FFACS0002 |
| − | KNApSAcK_ID C00006149 | + | KNApSAcK_ID C00006149 |
| − | NAME Swertisin 8-methyl ether;Precatorin I;6-beta-D-Glucopyranosyl-5-hydroxy-2-(4-hydroxyphenyl)-7,8-dimethoxy-4H-1-benzopyran-4-one | + | NAME Swertisin 8-methyl ether;Precatorin I;6-beta-D-Glucopyranosyl-5-hydroxy-2-(4-hydroxyphenyl)-7,8-dimethoxy-4H-1-benzopyran-4-one |
| − | CAS_RN 120727-05-1 | + | CAS_RN 120727-05-1 |
| − | FORMULA C23H24O11 | + | FORMULA C23H24O11 |
| − | EXACTMASS 476.13186161 | + | EXACTMASS 476.13186161 |
| − | AVERAGEMASS 476.43006 | + | AVERAGEMASS 476.43006 |
| − | SMILES C(O4)(=CC(c(c42)c(c([C@H](O3)[C@@H](O)[C@@H](O)[C@H](C3CO)O)c(c(OC)2)OC)O)=O)c(c1)ccc(c1)O | + | SMILES C(O4)(=CC(c(c42)c(c([C@H](O3)[C@@H](O)[C@@H](O)[C@H](C3CO)O)c(c(OC)2)OC)O)=O)c(c1)ccc(c1)O |
M END | M END | ||
| − | |||
Latest revision as of 09:00, 14 March 2009
Copyright: ARM project http://www.metabolome.jp/
34 37 0 0 0 0 0 0 0 0999 V2000
-0.7799 0.1257 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7799 -0.5167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2236 -0.8379 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3327 -0.5167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3327 0.1257 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2236 0.4468 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8890 -0.8379 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4453 -0.5167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4453 0.1257 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8890 0.4468 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.8890 -1.3387 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.2236 -1.4800 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.1252 0.5498 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7114 0.2114 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2976 0.5498 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2976 1.2267 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7114 1.5652 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1252 1.2267 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8835 1.5650 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.3332 -0.7612 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.8176 -1.3387 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.3020 -1.0293 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.6007 -1.1118 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.0957 -0.6581 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.6526 -0.9262 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0
-3.8835 -1.0789 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.4600 -1.4212 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.9926 -1.5652 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.0545 1.0199 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.4911 1.9196 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1371 0.7444 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.6371 1.6104 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8345 -0.1630 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7929 0.1226 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
22 28 1 0 0 0 0
6 29 1 0 0 0 0
29 30 1 0 0 0 0
1 31 1 0 0 0 0
31 32 1 0 0 0 0
25 33 1 0 0 0 0
33 34 1 0 0 0 0
M STY 1 3 SUP
M SLB 1 3 3
M SAL 3 2 33 34
M SBL 3 1 36
M SMT 3 CH2OH
M SVB 3 36 -2.8345 -0.163
M STY 1 2 SUP
M SLB 1 2 2
M SAL 2 2 31 32
M SBL 2 1 34
M SMT 2 OCH3
M SVB 2 34 -1.1371 0.7444
M STY 1 1 SUP
M SLB 1 1 1
M SAL 1 2 29 30
M SBL 1 1 32
M SMT 1 OCH3
M SVB 1 32 0.0545 1.0199
S SKP 8
ID FL3FFACS0002
KNApSAcK_ID C00006149
NAME Swertisin 8-methyl ether;Precatorin I;6-beta-D-Glucopyranosyl-5-hydroxy-2-(4-hydroxyphenyl)-7,8-dimethoxy-4H-1-benzopyran-4-one
CAS_RN 120727-05-1
FORMULA C23H24O11
EXACTMASS 476.13186161
AVERAGEMASS 476.43006
SMILES C(O4)(=CC(c(c42)c(c([C@H](O3)[C@@H](O)[C@@H](O)[C@H](C3CO)O)c(c(OC)2)OC)O)=O)c(c1)ccc(c1)O
M END
