Mol:FL3FEAGS0015
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 |
| − | -0.4125 1.1496 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -0.4125 1.1496 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 0.1003 1.2400 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 0.1003 1.2400 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 0.2786 1.7295 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 0.2786 1.7295 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -0.0563 2.1285 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -0.0563 2.1285 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -0.5692 2.0381 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -0.5692 2.0381 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -0.7473 1.5486 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -0.7473 1.5486 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 0.1219 2.6179 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 0.1219 2.6179 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -0.2130 3.0169 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -0.2130 3.0169 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -0.7259 2.9265 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -0.7259 2.9265 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -0.9040 2.4370 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | -0.9040 2.4370 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 0.4543 2.8508 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | 0.4543 2.8508 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -1.0605 3.3253 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -1.0605 3.3253 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -0.8790 3.8241 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -0.8790 3.8241 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -1.2202 4.2308 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -1.2202 4.2308 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -1.7430 4.1386 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -1.7430 4.1386 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -1.9245 3.6398 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -1.9245 3.6398 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -1.5833 3.2331 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -1.5833 3.2331 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -0.5906 0.6603 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | -0.5906 0.6603 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -2.0841 4.5451 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | -2.0841 4.5451 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 0.6848 1.7296 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | 0.6848 1.7296 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -3.1858 0.2733 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 | + | -3.1858 0.2733 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 |
| − | -2.6702 -0.4073 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 | + | -2.6702 -0.4073 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 |
| − | -1.9277 -0.1186 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 | + | -1.9277 -0.1186 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 |
| − | -1.2112 -0.1109 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 | + | -1.2112 -0.1109 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 |
| − | -1.7319 0.4099 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | -1.7319 0.4099 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -2.4903 0.1375 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 | + | -2.4903 0.1375 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 |
| − | -3.7623 -0.0596 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | -3.7623 -0.0596 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -3.4740 -0.4465 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | -3.4740 -0.4465 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -1.5023 -0.8328 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | -1.5023 -0.8328 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 0.6427 0.7508 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | 0.6427 0.7508 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 1.3851 0.0810 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 1.3851 0.0810 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -3.0465 0.8552 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -3.0465 0.8552 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -3.4590 1.5696 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | -3.4590 1.5696 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 |
| − | 15 19 1 0 0 0 0 | + | 15 19 1 0 0 0 0 |
| − | 20 3 1 0 0 0 0 | + | 20 3 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 26 1 0 0 0 0 | + | 25 26 1 0 0 0 0 |
| − | 26 21 1 0 0 0 0 | + | 26 21 1 0 0 0 0 |
| − | 21 27 1 0 0 0 0 | + | 21 27 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 18 1 0 0 0 0 | + | 24 18 1 0 0 0 0 |
| − | 2 30 1 0 0 0 0 | + | 2 30 1 0 0 0 0 |
| − | 30 31 1 0 0 0 0 | + | 30 31 1 0 0 0 0 |
| − | 26 32 1 0 0 0 0 | + | 26 32 1 0 0 0 0 |
| − | 32 33 1 0 0 0 0 | + | 32 33 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 32 33 | + | M SAL 2 2 32 33 |
| − | M SBL 2 1 35 | + | M SBL 2 1 35 |
| − | M SMT 2 CH2OH | + | M SMT 2 CH2OH |
| − | M SVB 2 35 -2.6911 1.023 | + | M SVB 2 35 -2.6911 1.023 |
| − | M STY 1 1 SUP | + | M STY 1 1 SUP |
| − | M SLB 1 1 1 | + | M SLB 1 1 1 |
| − | M SAL 1 2 30 31 | + | M SAL 1 2 30 31 |
| − | M SBL 1 1 33 | + | M SBL 1 1 33 |
| − | M SMT 1 OCH3 | + | M SMT 1 OCH3 |
| − | M SVB 1 33 -0.5863 -0.3027 | + | M SVB 1 33 -0.5863 -0.3027 |
| − | S SKP 8 | + | S SKP 8 |
| − | ID FL3FEAGS0015 | + | ID FL3FEAGS0015 |
| − | KNApSAcK_ID C00004231 | + | KNApSAcK_ID C00004231 |
| − | NAME Hispidulin 7-glucoside | + | NAME Hispidulin 7-glucoside |
| − | CAS_RN 17680-84-1 | + | CAS_RN 17680-84-1 |
| − | FORMULA C22H22O11 | + | FORMULA C22H22O11 |
| − | EXACTMASS 462.116211546 | + | EXACTMASS 462.116211546 |
| − | AVERAGEMASS 462.40348000000006 | + | AVERAGEMASS 462.40348000000006 |
| − | SMILES COc(c3O[C@@H]([C@@H](O)4)OC(CO)[C@@H]([C@@H]4O)O)c(O)c(C(=O)1)c(c3)OC(c(c2)ccc(c2)O)=C1 | + | SMILES COc(c3O[C@@H]([C@@H](O)4)OC(CO)[C@@H]([C@@H]4O)O)c(O)c(C(=O)1)c(c3)OC(c(c2)ccc(c2)O)=C1 |
M END | M END | ||
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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
-0.4125 1.1496 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1003 1.2400 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2786 1.7295 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0563 2.1285 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5692 2.0381 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7473 1.5486 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1219 2.6179 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2130 3.0169 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7259 2.9265 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9040 2.4370 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.4543 2.8508 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.0605 3.3253 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8790 3.8241 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2202 4.2308 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7430 4.1386 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9245 3.6398 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5833 3.2331 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5906 0.6603 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.0841 4.5451 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.6848 1.7296 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.1858 0.2733 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.6702 -0.4073 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.9277 -0.1186 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.2112 -0.1109 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.7319 0.4099 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.4903 0.1375 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0
-3.7623 -0.0596 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.4740 -0.4465 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.5023 -0.8328 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.6427 0.7508 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.3851 0.0810 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0465 0.8552 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4590 1.5696 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
15 19 1 0 0 0 0
20 3 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 26 1 0 0 0 0
26 21 1 0 0 0 0
21 27 1 0 0 0 0
22 28 1 0 0 0 0
23 29 1 0 0 0 0
24 18 1 0 0 0 0
2 30 1 0 0 0 0
30 31 1 0 0 0 0
26 32 1 0 0 0 0
32 33 1 0 0 0 0
M STY 1 2 SUP
M SLB 1 2 2
M SAL 2 2 32 33
M SBL 2 1 35
M SMT 2 CH2OH
M SVB 2 35 -2.6911 1.023
M STY 1 1 SUP
M SLB 1 1 1
M SAL 1 2 30 31
M SBL 1 1 33
M SMT 1 OCH3
M SVB 1 33 -0.5863 -0.3027
S SKP 8
ID FL3FEAGS0015
KNApSAcK_ID C00004231
NAME Hispidulin 7-glucoside
CAS_RN 17680-84-1
FORMULA C22H22O11
EXACTMASS 462.116211546
AVERAGEMASS 462.40348000000006
SMILES COc(c3O[C@@H]([C@@H](O)4)OC(CO)[C@@H]([C@@H]4O)O)c(O)c(C(=O)1)c(c3)OC(c(c2)ccc(c2)O)=C1
M END
