Mol:FL3FCAGS0002
From Metabolomics.JP
(Difference between revisions)
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| − | Copyright: ARM project http://www.metabolome.jp/ | + | Copyright: ARM project http://www.metabolome.jp/ |
| − | 32 35 0 0 0 0 0 0 0 0999 V2000 | + | 32 35 0 0 0 0 0 0 0 0999 V2000 |
| − | -3.4863 -0.3692 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -3.4863 -0.3692 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -3.4863 -0.8900 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -3.4863 -0.8900 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -3.0353 -1.1504 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -3.0353 -1.1504 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -2.5842 -0.8900 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -2.5842 -0.8900 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -2.5842 -0.3692 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -2.5842 -0.3692 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -3.0353 -0.1087 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -3.0353 -0.1087 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -2.1331 -1.1504 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -2.1331 -1.1504 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -1.6821 -0.8900 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -1.6821 -0.8900 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -1.6821 -0.3692 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -1.6821 -0.3692 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -2.1331 -0.1087 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | -2.1331 -0.1087 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -1.9614 -1.5183 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | -1.9614 -1.5183 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -1.2312 -0.1088 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -1.2312 -0.1088 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -0.7714 -0.3743 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -0.7714 -0.3743 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -0.3117 -0.1088 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -0.3117 -0.1088 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -0.3117 0.4220 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -0.3117 0.4220 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -0.7714 0.6874 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -0.7714 0.6874 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -1.2312 0.4220 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -1.2312 0.4220 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 0.1479 0.6873 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | 0.1479 0.6873 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -3.1058 -1.5505 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | -3.1058 -1.5505 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 1.5091 1.2381 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 | + | 1.5091 1.2381 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 |
| − | 1.1215 0.5667 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 | + | 1.1215 0.5667 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 |
| − | 1.8669 0.7798 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | 1.8669 0.7798 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 2.6169 0.5667 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 | + | 2.6169 0.5667 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 |
| − | 3.0046 1.2381 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 | + | 3.0046 1.2381 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 |
| − | 2.2591 1.0251 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 | + | 2.2591 1.0251 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 |
| − | 0.7892 1.0452 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | 0.7892 1.0452 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 2.5661 1.5568 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | 2.5661 1.5568 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 3.5640 0.9152 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | 3.5640 0.9152 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 3.1291 0.5934 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 3.1291 0.5934 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 3.8436 0.1809 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | 3.8436 0.1809 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -3.8436 0.2496 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | -3.8436 0.2496 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -4.3436 1.1156 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -4.3436 1.1156 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 |
| − | 15 18 1 0 0 0 0 | + | 15 18 1 0 0 0 0 |
| − | 19 3 1 0 0 0 0 | + | 19 3 1 0 0 0 0 |
| − | 20 21 1 0 0 0 0 | + | 20 21 1 0 0 0 0 |
| − | 21 22 1 1 0 0 0 | + | 21 22 1 1 0 0 0 |
| − | 22 23 1 1 0 0 0 | + | 22 23 1 1 0 0 0 |
| − | 24 23 1 1 0 0 0 | + | 24 23 1 1 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 |
| − | 25 27 1 0 0 0 0 | + | 25 27 1 0 0 0 0 |
| − | 24 28 1 0 0 0 0 | + | 24 28 1 0 0 0 0 |
| − | 21 18 1 0 0 0 0 | + | 21 18 1 0 0 0 0 |
| − | 23 29 1 0 0 0 0 | + | 23 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 |
| − | M STY 1 2 SUP | + | M STY 1 2 SUP |
| − | M SLB 1 2 2 | + | M SLB 1 2 2 |
| − | M SAL 2 2 29 30 | + | M SAL 2 2 29 30 |
| − | M SBL 2 1 32 | + | M SBL 2 1 32 |
| − | M SMT 2 CH2OH | + | M SMT 2 CH2OH |
| − | M SVB 2 32 3.1291 0.5934 | + | M SVB 2 32 3.1291 0.5934 |
| − | M STY 1 1 SUP | + | M STY 1 1 SUP |
| − | M SLB 1 1 1 | + | M SLB 1 1 1 |
| − | M SAL 1 2 31 32 | + | M SAL 1 2 31 32 |
| − | M SBL 1 1 34 | + | M SBL 1 1 34 |
| − | M SMT 1 OCH3 | + | M SMT 1 OCH3 |
| − | M SVB 1 34 -3.8436 0.2496 | + | M SVB 1 34 -3.8436 0.2496 |
| − | S SKP 8 | + | S SKP 8 |
| − | ID FL3FCAGS0002 | + | ID FL3FCAGS0002 |
| − | KNApSAcK_ID C00004199 | + | KNApSAcK_ID C00004199 |
| − | NAME Apigenin 7-methyl ether 4'-glucoside | + | NAME Apigenin 7-methyl ether 4'-glucoside |
| − | CAS_RN 20486-36-6 | + | CAS_RN 20486-36-6 |
| − | FORMULA C22H22O10 | + | FORMULA C22H22O10 |
| − | EXACTMASS 446.121296924 | + | EXACTMASS 446.121296924 |
| − | AVERAGEMASS 446.40408 | + | AVERAGEMASS 446.40408 |
| − | SMILES [C@@H](C(O)4)(O[C@H](CO)[C@H](O)C4O)Oc(c1)ccc(C(O3)=CC(c(c23)c(cc(c2)OC)O)=O)c1 | + | SMILES [C@@H](C(O)4)(O[C@H](CO)[C@H](O)C4O)Oc(c1)ccc(C(O3)=CC(c(c23)c(cc(c2)OC)O)=O)c1 |
M END | M END | ||
| − | |||
Latest revision as of 09:00, 14 March 2009
Copyright: ARM project http://www.metabolome.jp/
32 35 0 0 0 0 0 0 0 0999 V2000
-3.4863 -0.3692 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4863 -0.8900 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0353 -1.1504 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5842 -0.8900 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5842 -0.3692 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0353 -0.1087 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1331 -1.1504 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6821 -0.8900 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6821 -0.3692 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1331 -0.1087 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.9614 -1.5183 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.2312 -0.1088 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7714 -0.3743 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3117 -0.1088 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3117 0.4220 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7714 0.6874 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2312 0.4220 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1479 0.6873 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.1058 -1.5505 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.5091 1.2381 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0
1.1215 0.5667 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
1.8669 0.7798 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.6169 0.5667 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
3.0046 1.2381 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
2.2591 1.0251 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0
0.7892 1.0452 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.5661 1.5568 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3.5640 0.9152 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3.1291 0.5934 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8436 0.1809 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.8436 0.2496 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.3436 1.1156 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
15 18 1 0 0 0 0
19 3 1 0 0 0 0
20 21 1 0 0 0 0
21 22 1 1 0 0 0
22 23 1 1 0 0 0
24 23 1 1 0 0 0
24 25 1 0 0 0 0
25 20 1 0 0 0 0
20 26 1 0 0 0 0
25 27 1 0 0 0 0
24 28 1 0 0 0 0
21 18 1 0 0 0 0
23 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
M STY 1 2 SUP
M SLB 1 2 2
M SAL 2 2 29 30
M SBL 2 1 32
M SMT 2 CH2OH
M SVB 2 32 3.1291 0.5934
M STY 1 1 SUP
M SLB 1 1 1
M SAL 1 2 31 32
M SBL 1 1 34
M SMT 1 OCH3
M SVB 1 34 -3.8436 0.2496
S SKP 8
ID FL3FCAGS0002
KNApSAcK_ID C00004199
NAME Apigenin 7-methyl ether 4'-glucoside
CAS_RN 20486-36-6
FORMULA C22H22O10
EXACTMASS 446.121296924
AVERAGEMASS 446.40408
SMILES [C@@H](C(O)4)(O[C@H](CO)[C@H](O)C4O)Oc(c1)ccc(C(O3)=CC(c(c23)c(cc(c2)OC)O)=O)c1
M END
