Mol:FL3FGCGS0002
From Metabolomics.JP
(Difference between revisions)
| Line 1: | Line 1: | ||
| − | + | ||
| − | + | ||
| − | Copyright: ARM project http://www.metabolome.jp/ | + | Copyright: ARM project http://www.metabolome.jp/ |
| − | 36 39 0 0 0 0 0 0 0 0999 V2000 | + | 36 39 0 0 0 0 0 0 0 0999 V2000 |
| − | -0.2918 0.8006 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -0.2918 0.8006 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 0.2511 0.6552 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 0.2511 0.6552 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 0.6194 1.0234 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 0.6194 1.0234 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 0.4846 1.5265 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 0.4846 1.5265 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -0.0184 1.6613 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -0.0184 1.6613 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -0.3867 1.2930 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -0.3867 1.2930 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 0.8529 1.8949 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 0.8529 1.8949 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 0.7181 2.3979 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 0.7181 2.3979 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 0.2151 2.5327 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 0.2151 2.5327 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -0.1532 2.1644 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | -0.1532 2.1644 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 1.2527 1.9655 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | 1.2527 1.9655 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 0.0803 3.0356 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 0.0803 3.0356 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 0.4557 3.4109 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 0.4557 3.4109 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 0.3183 3.9238 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 0.3183 3.9238 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -0.1945 4.0612 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -0.1945 4.0612 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -0.5699 3.6857 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -0.5699 3.6857 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -0.4325 3.1730 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -0.4325 3.1730 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 1.1215 0.8889 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | 1.1215 0.8889 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -0.6977 0.4405 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | -0.6977 0.4405 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -0.4517 4.7193 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | -0.4517 4.7193 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -1.1816 3.7944 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | -1.1816 3.7944 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -3.1881 0.0816 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 | + | -3.1881 0.0816 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 |
| − | -2.6725 -0.5990 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 | + | -2.6725 -0.5990 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 |
| − | -1.9300 -0.3103 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 | + | -1.9300 -0.3103 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 |
| − | -1.2136 -0.3026 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 | + | -1.2136 -0.3026 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 |
| − | -1.7342 0.2182 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | -1.7342 0.2182 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -2.4926 -0.0542 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 | + | -2.4926 -0.0542 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 |
| − | -3.7646 -0.2512 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | -3.7646 -0.2512 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -3.4763 -0.6382 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | -3.4763 -0.6382 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -1.5046 -1.0245 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | -1.5046 -1.0245 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 0.5528 -0.0057 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | 0.5528 -0.0057 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 0.9678 -0.9153 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 0.9678 -0.9153 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -2.4130 0.3765 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -2.4130 0.3765 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -2.9433 1.0085 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | -2.9433 1.0085 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -0.8601 1.6792 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | -0.8601 1.6792 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -1.6349 2.3113 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -1.6349 2.3113 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 |
| − | 3 18 1 0 0 0 0 | + | 3 18 1 0 0 0 0 |
| − | 1 19 1 0 0 0 0 | + | 1 19 1 0 0 0 0 |
| − | 20 15 1 0 0 0 0 | + | 20 15 1 0 0 0 0 |
| − | 21 16 1 0 0 0 0 | + | 21 16 1 0 0 0 0 |
| − | 22 23 1 1 0 0 0 | + | 22 23 1 1 0 0 0 |
| − | 23 24 1 1 0 0 0 | + | 23 24 1 1 0 0 0 |
| − | 25 24 1 1 0 0 0 | + | 25 24 1 1 0 0 0 |
| − | 25 26 1 0 0 0 0 | + | 25 26 1 0 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 |
| − | 23 29 1 0 0 0 0 | + | 23 29 1 0 0 0 0 |
| − | 24 30 1 0 0 0 0 | + | 24 30 1 0 0 0 0 |
| − | 25 19 1 0 0 0 0 | + | 25 19 1 0 0 0 0 |
| − | 2 31 1 0 0 0 0 | + | 2 31 1 0 0 0 0 |
| − | 31 32 1 0 0 0 0 | + | 31 32 1 0 0 0 0 |
| − | 27 33 1 0 0 0 0 | + | 27 33 1 0 0 0 0 |
| − | 33 34 1 0 0 0 0 | + | 33 34 1 0 0 0 0 |
| − | 6 35 1 0 0 0 0 | + | 6 35 1 0 0 0 0 |
| − | 35 36 1 0 0 0 0 | + | 35 36 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 -2.6744 0.3443 | + | M SVB 3 36 -2.6744 0.3443 |
| − | M STY 1 2 SUP | + | M STY 1 2 SUP |
| − | M SLB 1 2 2 | + | M SLB 1 2 2 |
| − | M SAL 2 2 35 36 | + | M SAL 2 2 35 36 |
| − | M SBL 2 1 38 | + | M SBL 2 1 38 |
| − | M SMT 2 OCH3 | + | M SMT 2 OCH3 |
| − | M SVB 2 38 0.7224 0.6303 | + | M SVB 2 38 0.7224 0.6303 |
| − | 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 -0.6936 -0.5761 | + | M SVB 1 34 -0.6936 -0.5761 |
| − | S SKP 8 | + | S SKP 8 |
| − | ID FL3FGCGS0002 | + | ID FL3FGCGS0002 |
| − | KNApSAcK_ID C00004438 | + | KNApSAcK_ID C00004438 |
| − | NAME 5,7,3',4'-Tetrahydroxy-6,8-dimethoxyflavone 7-glucoside | + | NAME 5,7,3',4'-Tetrahydroxy-6,8-dimethoxyflavone 7-glucoside |
| − | CAS_RN 76746-57-1 | + | CAS_RN 76746-57-1 |
| − | FORMULA C23H24O13 | + | FORMULA C23H24O13 |
| − | EXACTMASS 508.121690854 | + | EXACTMASS 508.121690854 |
| − | AVERAGEMASS 508.42886 | + | AVERAGEMASS 508.42886 |
| − | SMILES O([C@H](O4)[C@@H](O)[C@H]([C@H](C(CO)4)O)O)c(c(OC)1)c(c(O2)c(C(=O)C=C2c(c3)ccc(c3O)O)c(O)1)OC | + | SMILES O([C@H](O4)[C@@H](O)[C@H]([C@H](C(CO)4)O)O)c(c(OC)1)c(c(O2)c(C(=O)C=C2c(c3)ccc(c3O)O)c(O)1)OC |
M END | M END | ||
| − | |||
Latest revision as of 09:00, 14 March 2009
Copyright: ARM project http://www.metabolome.jp/
36 39 0 0 0 0 0 0 0 0999 V2000
-0.2918 0.8006 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2511 0.6552 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6194 1.0234 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4846 1.5265 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0184 1.6613 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3867 1.2930 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8529 1.8949 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7181 2.3979 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2151 2.5327 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1532 2.1644 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.2527 1.9655 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.0803 3.0356 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4557 3.4109 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3183 3.9238 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1945 4.0612 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5699 3.6857 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4325 3.1730 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1215 0.8889 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.6977 0.4405 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.4517 4.7193 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.1816 3.7944 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.1881 0.0816 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.6725 -0.5990 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.9300 -0.3103 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.2136 -0.3026 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.7342 0.2182 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.4926 -0.0542 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0
-3.7646 -0.2512 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.4763 -0.6382 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.5046 -1.0245 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.5528 -0.0057 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.9678 -0.9153 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4130 0.3765 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9433 1.0085 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.8601 1.6792 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.6349 2.3113 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
3 18 1 0 0 0 0
1 19 1 0 0 0 0
20 15 1 0 0 0 0
21 16 1 0 0 0 0
22 23 1 1 0 0 0
23 24 1 1 0 0 0
25 24 1 1 0 0 0
25 26 1 0 0 0 0
26 27 1 0 0 0 0
27 22 1 0 0 0 0
22 28 1 0 0 0 0
23 29 1 0 0 0 0
24 30 1 0 0 0 0
25 19 1 0 0 0 0
2 31 1 0 0 0 0
31 32 1 0 0 0 0
27 33 1 0 0 0 0
33 34 1 0 0 0 0
6 35 1 0 0 0 0
35 36 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 -2.6744 0.3443
M STY 1 2 SUP
M SLB 1 2 2
M SAL 2 2 35 36
M SBL 2 1 38
M SMT 2 OCH3
M SVB 2 38 0.7224 0.6303
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 -0.6936 -0.5761
S SKP 8
ID FL3FGCGS0002
KNApSAcK_ID C00004438
NAME 5,7,3',4'-Tetrahydroxy-6,8-dimethoxyflavone 7-glucoside
CAS_RN 76746-57-1
FORMULA C23H24O13
EXACTMASS 508.121690854
AVERAGEMASS 508.42886
SMILES O([C@H](O4)[C@@H](O)[C@H]([C@H](C(CO)4)O)O)c(c(OC)1)c(c(O2)c(C(=O)C=C2c(c3)ccc(c3O)O)c(O)1)OC
M END
