Mol:FL4DF8NS0002
From Metabolomics.JP
(Difference between revisions)
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| − | Copyright: ARM project http://www.metabolome.jp/ | + | Copyright: ARM project http://www.metabolome.jp/ |
| − | 27 29 0 0 0 0 0 0 0 0999 V2000 | + | 27 29 0 0 0 0 0 0 0 0999 V2000 |
| − | -1.6817 -0.9172 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -1.6817 -0.9172 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -1.1608 -1.2179 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -1.1608 -1.2179 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -0.6400 -0.9172 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -0.6400 -0.9172 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -0.6400 -0.3157 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -0.6400 -0.3157 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -1.1608 -0.0150 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -1.1608 -0.0150 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -1.6817 -0.3157 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -1.6817 -0.3157 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -0.1191 -1.2179 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -0.1191 -1.2179 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 0.4018 -0.9172 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 | + | 0.4018 -0.9172 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 |
| − | 0.4018 -0.3157 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 | + | 0.4018 -0.3157 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 |
| − | -0.1191 -0.0150 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | -0.1191 -0.0150 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -0.1191 -1.7418 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | -0.1191 -1.7418 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -1.1608 -1.8188 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | -1.1608 -1.8188 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 0.8449 -1.3602 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | 0.8449 -1.3602 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 0.9815 -0.0163 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 0.9815 -0.0163 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 1.5102 -0.3215 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 1.5102 -0.3215 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 2.0390 -0.0163 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 2.0390 -0.0163 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 2.0390 0.5942 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 2.0390 0.5942 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 1.5102 0.8995 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 1.5102 0.8995 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 0.9815 0.5942 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 0.9815 0.5942 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 0.5132 0.8646 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | 0.5132 0.8646 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 0.5132 1.4848 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 0.5132 1.4848 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -0.0653 1.8188 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | -0.0653 1.8188 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 1.0091 1.7711 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 1.0091 1.7711 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -1.2140 0.6899 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | -1.2140 0.6899 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -0.9552 1.6558 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -0.9552 1.6558 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -2.0390 0.3030 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | -2.0390 0.3030 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -2.5391 1.1690 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -2.5391 1.1690 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 1 2 2 0 0 0 0 | + | 1 2 2 0 0 0 0 |
| − | 2 3 1 0 0 0 0 | + | 2 3 1 0 0 0 0 |
| − | 3 4 2 0 0 0 0 | + | 3 4 2 0 0 0 0 |
| − | 4 5 1 0 0 0 0 | + | 4 5 1 0 0 0 0 |
| − | 5 6 2 0 0 0 0 | + | 5 6 2 0 0 0 0 |
| − | 6 1 1 0 0 0 0 | + | 6 1 1 0 0 0 0 |
| − | 3 7 1 0 0 0 0 | + | 3 7 1 0 0 0 0 |
| − | 7 8 1 0 0 0 0 | + | 7 8 1 0 0 0 0 |
| − | 8 9 1 0 0 0 0 | + | 8 9 1 0 0 0 0 |
| − | 9 10 1 0 0 0 0 | + | 9 10 1 0 0 0 0 |
| − | 10 4 1 0 0 0 0 | + | 10 4 1 0 0 0 0 |
| − | 7 11 2 0 0 0 0 | + | 7 11 2 0 0 0 0 |
| − | 2 12 1 0 0 0 0 | + | 2 12 1 0 0 0 0 |
| − | 8 13 1 1 0 0 0 | + | 8 13 1 1 0 0 0 |
| − | 9 14 1 6 0 0 0 | + | 9 14 1 6 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 18 1 0 0 0 0 | + | 17 18 1 0 0 0 0 |
| − | 18 19 2 0 0 0 0 | + | 18 19 2 0 0 0 0 |
| − | 19 14 1 0 0 0 0 | + | 19 14 1 0 0 0 0 |
| − | 19 20 1 0 0 0 0 | + | 19 20 1 0 0 0 0 |
| − | 20 21 1 0 0 0 0 | + | 20 21 1 0 0 0 0 |
| − | 21 22 2 0 0 0 0 | + | 21 22 2 0 0 0 0 |
| − | 21 23 1 0 0 0 0 | + | 21 23 1 0 0 0 0 |
| − | 5 24 1 0 0 0 0 | + | 5 24 1 0 0 0 0 |
| − | 24 25 1 0 0 0 0 | + | 24 25 1 0 0 0 0 |
| − | 6 26 1 0 0 0 0 | + | 6 26 1 0 0 0 0 |
| − | 26 27 1 0 0 0 0 | + | 26 27 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 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 SVB 2 28 -2.039 0.303 | + | M SVB 2 28 -2.039 0.303 |
| − | 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 SVB 1 26 -0.4937 0.2188 | + | M SVB 1 26 -0.4937 0.2188 |
| − | S SKP 8 | + | S SKP 8 |
| − | ID FL4DF8NS0002 | + | ID FL4DF8NS0002 |
| − | KNApSAcK_ID C00008740 | + | KNApSAcK_ID C00008740 |
| − | NAME 3,5,2'-Trihydroxy-7,8-dimethoxyflavanone 2'-acetate | + | NAME 3,5,2'-Trihydroxy-7,8-dimethoxyflavanone 2'-acetate |
| − | CAS_RN 110065-76-4 | + | CAS_RN 110065-76-4 |
| − | FORMULA C19H18O8 | + | FORMULA C19H18O8 |
| − | EXACTMASS 374.100167552 | + | EXACTMASS 374.100167552 |
| − | AVERAGEMASS 374.34142 | + | AVERAGEMASS 374.34142 |
| − | SMILES c(c([C@@H](O2)[C@H](C(c(c(O)3)c2c(c(OC)c3)OC)=O)O)1)(cccc1)OC(C)=O | + | SMILES c(c([C@@H](O2)[C@H](C(c(c(O)3)c2c(c(OC)c3)OC)=O)O)1)(cccc1)OC(C)=O |
M END | M END | ||
| − | |||
Latest revision as of 09:00, 14 March 2009
Copyright: ARM project http://www.metabolome.jp/
27 29 0 0 0 0 0 0 0 0999 V2000
-1.6817 -0.9172 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1608 -1.2179 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6400 -0.9172 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6400 -0.3157 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1608 -0.0150 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6817 -0.3157 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1191 -1.2179 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4018 -0.9172 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
0.4018 -0.3157 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.1191 -0.0150 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.1191 -1.7418 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.1608 -1.8188 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.8449 -1.3602 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.9815 -0.0163 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5102 -0.3215 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0390 -0.0163 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0390 0.5942 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5102 0.8995 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9815 0.5942 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5132 0.8646 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.5132 1.4848 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0653 1.8188 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.0091 1.7711 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2140 0.6899 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.9552 1.6558 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0390 0.3030 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.5391 1.1690 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1 2 2 0 0 0 0
2 3 1 0 0 0 0
3 4 2 0 0 0 0
4 5 1 0 0 0 0
5 6 2 0 0 0 0
6 1 1 0 0 0 0
3 7 1 0 0 0 0
7 8 1 0 0 0 0
8 9 1 0 0 0 0
9 10 1 0 0 0 0
10 4 1 0 0 0 0
7 11 2 0 0 0 0
2 12 1 0 0 0 0
8 13 1 1 0 0 0
9 14 1 6 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 18 1 0 0 0 0
18 19 2 0 0 0 0
19 14 1 0 0 0 0
19 20 1 0 0 0 0
20 21 1 0 0 0 0
21 22 2 0 0 0 0
21 23 1 0 0 0 0
5 24 1 0 0 0 0
24 25 1 0 0 0 0
6 26 1 0 0 0 0
26 27 1 0 0 0 0
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 SVB 2 28 -2.039 0.303
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 SVB 1 26 -0.4937 0.2188
S SKP 8
ID FL4DF8NS0002
KNApSAcK_ID C00008740
NAME 3,5,2'-Trihydroxy-7,8-dimethoxyflavanone 2'-acetate
CAS_RN 110065-76-4
FORMULA C19H18O8
EXACTMASS 374.100167552
AVERAGEMASS 374.34142
SMILES c(c([C@@H](O2)[C@H](C(c(c(O)3)c2c(c(OC)c3)OC)=O)O)1)(cccc1)OC(C)=O
M END
