Mol:FL5FFAGL0001
From Metabolomics.JP
(Difference between revisions)
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| − | Copyright: ARM project http://www.metabolome.jp/ | + | Copyright: ARM project http://www.metabolome.jp/ |
| − | 33 36 0 0 0 0 0 0 0 0999 V2000 | + | 33 36 0 0 0 0 0 0 0 0999 V2000 |
| − | -0.0204 -4.8884 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -0.0204 -4.8884 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 0.6122 -4.7769 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 0.6122 -4.7769 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 0.8319 -4.1732 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 0.8319 -4.1732 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 0.4190 -3.6812 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 0.4190 -3.6812 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -0.2136 -3.7927 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -0.2136 -3.7927 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -0.4333 -4.3963 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -0.4333 -4.3963 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 0.6387 -3.0775 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 0.6387 -3.0775 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 0.2258 -2.5855 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 0.2258 -2.5855 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -0.4068 -2.6970 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -0.4068 -2.6970 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -0.6265 -3.3006 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | -0.6265 -3.3006 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 1.1319 -2.9905 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | 1.1319 -2.9905 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -0.8196 -2.2051 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -0.8196 -2.2051 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -0.5956 -1.5899 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -0.5956 -1.5899 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -1.0165 -1.0883 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -1.0165 -1.0883 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -1.6612 -1.2020 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -1.6612 -1.2020 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -1.8851 -1.8173 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -1.8851 -1.8173 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -1.4643 -2.3188 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -1.4643 -2.3188 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -0.2400 -5.4918 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | -0.2400 -5.4918 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 0.6552 -1.8517 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | 0.6552 -1.8517 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 1.1059 -0.5012 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 | + | 1.1059 -0.5012 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 |
| − | 0.7182 -1.1726 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 | + | 0.7182 -1.1726 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 |
| − | 1.4637 -0.9596 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | 1.4637 -0.9596 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 2.2136 -1.1726 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 | + | 2.2136 -1.1726 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 |
| − | 2.6014 -0.5012 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 | + | 2.6014 -0.5012 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 |
| − | 1.8559 -0.7142 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 | + | 1.8559 -0.7142 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 |
| − | 0.3788 -0.6960 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | 0.3788 -0.6960 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 2.1579 -0.1911 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | 2.1579 -0.1911 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 3.3690 -0.7069 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | 3.3690 -0.7069 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -2.0819 -0.7007 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | -2.0819 -0.7007 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 1.4641 -4.0617 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | 1.4641 -4.0617 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -1.0656 -4.5078 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | -1.0656 -4.5078 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 3.0404 -1.5031 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 3.0404 -1.5031 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 3.1832 -2.4928 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | 3.1832 -2.4928 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 |
| − | 1 18 1 0 0 0 0 | + | 1 18 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 |
| − | 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 19 1 0 0 0 0 | + | 21 19 1 0 0 0 0 |
| − | 19 8 1 0 0 0 0 | + | 19 8 1 0 0 0 0 |
| − | 23 22 1 1 0 0 0 | + | 23 22 1 1 0 0 0 |
| − | 15 29 1 0 0 0 0 | + | 15 29 1 0 0 0 0 |
| − | 3 30 1 0 0 0 0 | + | 3 30 1 0 0 0 0 |
| − | 6 31 1 0 0 0 0 | + | 6 31 1 0 0 0 0 |
| − | 23 32 1 0 0 0 0 | + | 23 32 1 0 0 0 0 |
| − | 32 33 1 0 0 0 0 | + | 32 33 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 32 33 | + | M SAL 1 2 32 33 |
| − | M SBL 1 1 35 | + | M SBL 1 1 35 |
| − | M SMT 1 CH2OH | + | M SMT 1 CH2OH |
| − | M SVB 1 35 3.0404 -1.5031 | + | M SVB 1 35 3.0404 -1.5031 |
| − | S SKP 8 | + | S SKP 8 |
| − | ID FL5FFAGL0001 | + | ID FL5FFAGL0001 |
| − | KNApSAcK_ID C00005335 | + | KNApSAcK_ID C00005335 |
| − | NAME Herbacetin 3-glucoside | + | NAME Herbacetin 3-glucoside |
| − | CAS_RN 24543-51-9 | + | CAS_RN 24543-51-9 |
| − | FORMULA C21H20O12 | + | FORMULA C21H20O12 |
| − | EXACTMASS 464.095476104 | + | EXACTMASS 464.095476104 |
| − | AVERAGEMASS 464.37629999999996 | + | AVERAGEMASS 464.37629999999996 |
| − | SMILES c(c42)(c(O)c(O)cc4O)OC(=C(O[C@@H](C(O)3)O[C@H](CO)[C@H](O)C3O)C2=O)c(c1)ccc(O)c1 | + | SMILES c(c42)(c(O)c(O)cc4O)OC(=C(O[C@@H](C(O)3)O[C@H](CO)[C@H](O)C3O)C2=O)c(c1)ccc(O)c1 |
M END | M END | ||
| − | |||
Latest revision as of 09:00, 14 March 2009
Copyright: ARM project http://www.metabolome.jp/
33 36 0 0 0 0 0 0 0 0999 V2000
-0.0204 -4.8884 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6122 -4.7769 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8319 -4.1732 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4190 -3.6812 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2136 -3.7927 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4333 -4.3963 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6387 -3.0775 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2258 -2.5855 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4068 -2.6970 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6265 -3.3006 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.1319 -2.9905 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.8196 -2.2051 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5956 -1.5899 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0165 -1.0883 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6612 -1.2020 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8851 -1.8173 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4643 -2.3188 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2400 -5.4918 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.6552 -1.8517 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.1059 -0.5012 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0
0.7182 -1.1726 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
1.4637 -0.9596 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.2136 -1.1726 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
2.6014 -0.5012 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
1.8559 -0.7142 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0
0.3788 -0.6960 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.1579 -0.1911 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3.3690 -0.7069 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.0819 -0.7007 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.4641 -4.0617 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.0656 -4.5078 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3.0404 -1.5031 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1832 -2.4928 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
1 18 1 0 0 0 0
20 21 1 0 0 0 0
21 22 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 19 1 0 0 0 0
19 8 1 0 0 0 0
23 22 1 1 0 0 0
15 29 1 0 0 0 0
3 30 1 0 0 0 0
6 31 1 0 0 0 0
23 32 1 0 0 0 0
32 33 1 0 0 0 0
M STY 1 1 SUP
M SLB 1 1 1
M SAL 1 2 32 33
M SBL 1 1 35
M SMT 1 CH2OH
M SVB 1 35 3.0404 -1.5031
S SKP 8
ID FL5FFAGL0001
KNApSAcK_ID C00005335
NAME Herbacetin 3-glucoside
CAS_RN 24543-51-9
FORMULA C21H20O12
EXACTMASS 464.095476104
AVERAGEMASS 464.37629999999996
SMILES c(c42)(c(O)c(O)cc4O)OC(=C(O[C@@H](C(O)3)O[C@H](CO)[C@H](O)C3O)C2=O)c(c1)ccc(O)c1
M END
