Mol:FL5FFAGS0017
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 |
| − | -1.2680 -3.8663 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -1.2680 -3.8663 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -0.6475 -4.0325 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -0.6475 -4.0325 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -0.1934 -3.5783 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -0.1934 -3.5783 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -0.3595 -2.9578 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -0.3595 -2.9578 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -0.9801 -2.7916 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -0.9801 -2.7916 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -1.4343 -3.2458 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -1.4343 -3.2458 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 0.0946 -2.5036 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 0.0946 -2.5036 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -0.0716 -1.8832 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -0.0716 -1.8832 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -0.6921 -1.7169 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -0.6921 -1.7169 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -1.1463 -2.1711 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | -1.1463 -2.1711 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 0.5784 -2.6331 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | 0.5784 -2.6331 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -0.8583 -1.0966 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -0.8583 -1.0966 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -0.3953 -0.6337 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -0.3953 -0.6337 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -0.5648 -0.0014 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -0.5648 -0.0014 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -1.1972 0.1681 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -1.1972 0.1681 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -1.6601 -0.2948 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -1.6601 -0.2948 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -1.4907 -0.9272 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -1.4907 -0.9272 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 0.4592 -1.5767 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | 0.4592 -1.5767 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 0.4269 -3.7444 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | 0.4269 -3.7444 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -1.4746 0.7438 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | -1.4746 0.7438 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -2.0545 -3.0796 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | -2.0545 -3.0796 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 0.9804 -0.5234 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 | + | 0.9804 -0.5234 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 |
| − | 0.6796 -1.0444 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 | + | 0.6796 -1.0444 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 |
| − | 1.2580 -0.8791 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | 1.2580 -0.8791 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 1.8400 -1.0444 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 | + | 1.8400 -1.0444 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 |
| − | 2.1409 -0.5234 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 | + | 2.1409 -0.5234 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 |
| − | 1.5624 -0.6886 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 | + | 1.5624 -0.6886 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 |
| − | 0.7827 0.0200 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | 0.7827 0.0200 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 1.6040 -0.2141 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | 1.6040 -0.2141 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 2.8295 -0.7079 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | 2.8295 -0.7079 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -1.9582 -4.0512 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | -1.9582 -4.0512 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -2.9241 -4.3101 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -2.9241 -4.3101 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 2.0396 -1.3368 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 2.0396 -1.3368 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 2.0396 -2.1618 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | 2.0396 -2.1618 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 |
| − | 8 18 1 0 0 0 0 | + | 8 18 1 0 0 0 0 |
| − | 3 19 1 0 0 0 0 | + | 3 19 1 0 0 0 0 |
| − | 20 15 1 0 0 0 0 | + | 20 15 1 0 0 0 0 |
| − | 6 21 1 0 0 0 0 | + | 6 21 1 0 0 0 0 |
| − | 22 23 1 0 0 0 0 | + | 22 23 1 0 0 0 0 |
| − | 23 24 1 1 0 0 0 | + | 23 24 1 1 0 0 0 |
| − | 24 25 1 1 0 0 0 | + | 24 25 1 1 0 0 0 |
| − | 26 25 1 1 0 0 0 | + | 26 25 1 1 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 |
| − | 27 29 1 0 0 0 0 | + | 27 29 1 0 0 0 0 |
| − | 26 30 1 0 0 0 0 | + | 26 30 1 0 0 0 0 |
| − | 23 18 1 0 0 0 0 | + | 23 18 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 2 SUP | + | M STY 1 2 SUP |
| − | M SLB 1 2 2 | + | M SLB 1 2 2 |
| − | M SAL 2 2 33 34 | + | M SAL 2 2 33 34 |
| − | M SBL 2 1 36 | + | M SBL 2 1 36 |
| − | M SMT 2 CH2OH | + | M SMT 2 CH2OH |
| − | M SVB 2 36 2.193 -1.0177 | + | M SVB 2 36 2.193 -1.0177 |
| − | 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 -2.9075 0.7253 | + | M SVB 1 34 -2.9075 0.7253 |
| − | S SKP 8 | + | S SKP 8 |
| − | ID FL5FFAGS0017 | + | ID FL5FFAGS0017 |
| − | KNApSAcK_ID C00005354 | + | KNApSAcK_ID C00005354 |
| − | NAME Herbacetin 7-methyl ether 3-glucoside | + | NAME Herbacetin 7-methyl ether 3-glucoside |
| − | CAS_RN 30484-94-7 | + | CAS_RN 30484-94-7 |
| − | FORMULA C22H22O12 | + | FORMULA C22H22O12 |
| − | EXACTMASS 478.111126168 | + | EXACTMASS 478.111126168 |
| − | AVERAGEMASS 478.40288000000004 | + | AVERAGEMASS 478.40288000000004 |
| − | SMILES c(c1)(ccc(C(=C2O[C@H](O4)C(O)C([C@H]([C@@H](CO)4)O)O)Oc(c3O)c(c(O)cc3OC)C(=O)2)c1)O | + | SMILES c(c1)(ccc(C(=C2O[C@H](O4)C(O)C([C@H]([C@@H](CO)4)O)O)Oc(c3O)c(c(O)cc3OC)C(=O)2)c1)O |
M END | M END | ||
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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
-1.2680 -3.8663 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6475 -4.0325 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1934 -3.5783 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3595 -2.9578 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9801 -2.7916 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4343 -3.2458 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0946 -2.5036 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0716 -1.8832 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6921 -1.7169 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1463 -2.1711 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.5784 -2.6331 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.8583 -1.0966 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3953 -0.6337 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5648 -0.0014 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1972 0.1681 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6601 -0.2948 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4907 -0.9272 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4592 -1.5767 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.4269 -3.7444 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.4746 0.7438 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.0545 -3.0796 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.9804 -0.5234 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0
0.6796 -1.0444 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
1.2580 -0.8791 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.8400 -1.0444 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
2.1409 -0.5234 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
1.5624 -0.6886 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0
0.7827 0.0200 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.6040 -0.2141 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.8295 -0.7079 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.9582 -4.0512 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.9241 -4.3101 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0396 -1.3368 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0396 -2.1618 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
8 18 1 0 0 0 0
3 19 1 0 0 0 0
20 15 1 0 0 0 0
6 21 1 0 0 0 0
22 23 1 0 0 0 0
23 24 1 1 0 0 0
24 25 1 1 0 0 0
26 25 1 1 0 0 0
26 27 1 0 0 0 0
27 22 1 0 0 0 0
22 28 1 0 0 0 0
27 29 1 0 0 0 0
26 30 1 0 0 0 0
23 18 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 2 SUP
M SLB 1 2 2
M SAL 2 2 33 34
M SBL 2 1 36
M SMT 2 CH2OH
M SVB 2 36 2.193 -1.0177
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 -2.9075 0.7253
S SKP 8
ID FL5FFAGS0017
KNApSAcK_ID C00005354
NAME Herbacetin 7-methyl ether 3-glucoside
CAS_RN 30484-94-7
FORMULA C22H22O12
EXACTMASS 478.111126168
AVERAGEMASS 478.40288000000004
SMILES c(c1)(ccc(C(=C2O[C@H](O4)C(O)C([C@H]([C@@H](CO)4)O)O)Oc(c3O)c(c(O)cc3OC)C(=O)2)c1)O
M END
