Mol:FL2FABGM0001
From Metabolomics.JP
(Difference between revisions)
| Line 1: | Line 1: | ||
| − | + | ||
| − | + | ||
| − | 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 |
| − | -0.9912 0.1513 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -0.9912 0.1513 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -0.9912 -0.4911 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -0.9912 -0.4911 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -0.4349 -0.8123 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -0.4349 -0.8123 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 0.1214 -0.4911 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 0.1214 -0.4911 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 0.1214 0.1513 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 0.1214 0.1513 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -0.4349 0.4725 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -0.4349 0.4725 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 0.6777 -0.8123 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 0.6777 -0.8123 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 1.2340 -0.4911 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 1.2340 -0.4911 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 1.2340 0.1513 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 | + | 1.2340 0.1513 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 |
| − | 0.6777 0.4725 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | 0.6777 0.4725 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 1.7901 0.4723 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 1.7901 0.4723 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 2.3570 0.1450 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 2.3570 0.1450 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 2.9240 0.4723 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 2.9240 0.4723 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 2.9240 1.1270 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 2.9240 1.1270 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 2.3570 1.4544 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 2.3570 1.4544 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 1.7901 1.1270 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 1.7901 1.1270 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 0.6777 -1.3560 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | 0.6777 -1.3560 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -1.5828 0.4928 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | -1.5828 0.4928 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -0.4349 -1.4544 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | -0.4349 -1.4544 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -1.5473 -0.8121 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -1.5473 -0.8121 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -0.4349 1.1146 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -0.4349 1.1146 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -3.8182 0.4189 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 | + | -3.8182 0.4189 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 |
| − | -3.4719 -0.0381 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 | + | -3.4719 -0.0381 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 |
| − | -2.9733 0.1558 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 | + | -2.9733 0.1558 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 |
| − | -2.4537 0.1500 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 | + | -2.4537 0.1500 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 |
| − | -2.8418 0.5106 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | -2.8418 0.5106 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -3.3511 0.3277 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 | + | -3.3511 0.3277 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 |
| − | -4.2633 0.4579 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | -4.2633 0.4579 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -3.7987 -0.4684 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | -3.7987 -0.4684 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -2.6877 -0.3238 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | -2.6877 -0.3238 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -3.6207 1.0548 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -3.6207 1.0548 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -4.6065 1.2225 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | -4.6065 1.2225 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 3.4908 1.4543 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | 3.4908 1.4543 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 4.2053 1.0418 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 4.2053 1.0418 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 1 0 0 0 0 | + | 8 9 1 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 |
| − | 9 11 1 0 0 0 0 | + | 9 11 1 0 0 0 0 |
| − | 11 12 2 0 0 0 0 | + | 11 12 2 0 0 0 0 |
| − | 12 13 1 0 0 0 0 | + | 12 13 1 0 0 0 0 |
| − | 13 14 2 0 0 0 0 | + | 13 14 2 0 0 0 0 |
| − | 14 15 1 0 0 0 0 | + | 14 15 1 0 0 0 0 |
| − | 15 16 2 0 0 0 0 | + | 15 16 2 0 0 0 0 |
| − | 16 11 1 0 0 0 0 | + | 16 11 1 0 0 0 0 |
| − | 7 17 2 0 0 0 0 | + | 7 17 2 0 0 0 0 |
| − | 18 1 1 0 0 0 0 | + | 18 1 1 0 0 0 0 |
| − | 3 19 1 0 0 0 0 | + | 3 19 1 0 0 0 0 |
| − | 2 20 1 0 0 0 0 | + | 2 20 1 0 0 0 0 |
| − | 6 21 1 0 0 0 0 | + | 6 21 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 18 1 0 0 0 0 | + | 25 18 1 0 0 0 0 |
| − | 27 31 1 0 0 0 0 | + | 27 31 1 0 0 0 0 |
| − | 31 32 1 0 0 0 0 | + | 31 32 1 0 0 0 0 |
| − | 14 33 1 0 0 0 0 | + | 14 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 31 32 | + | M SAL 2 2 31 32 |
| − | M SBL 2 1 34 | + | M SBL 2 1 34 |
| − | M SMT 2 CH2OH | + | M SMT 2 CH2OH |
| − | M SVB 2 34 -3.6207 1.0548 | + | M SVB 2 34 -3.6207 1.0548 |
| − | M STY 1 1 SUP | + | M STY 1 1 SUP |
| − | M SLB 1 1 1 | + | M SLB 1 1 1 |
| − | M SAL 1 2 33 34 | + | M SAL 1 2 33 34 |
| − | M SBL 1 1 36 | + | M SBL 1 1 36 |
| − | M SMT 1 OCH3 | + | M SMT 1 OCH3 |
| − | M SVB 1 36 3.4908 1.4543 | + | M SVB 1 36 3.4908 1.4543 |
| − | S SKP 8 | + | S SKP 8 |
| − | ID FL2FABGM0001 | + | ID FL2FABGM0001 |
| − | KNApSAcK_ID C00008244 | + | KNApSAcK_ID C00008244 |
| − | NAME Matteucinol 7-O-glucoside | + | NAME Matteucinol 7-O-glucoside |
| − | CAS_RN 101395-11-3 | + | CAS_RN 101395-11-3 |
| − | FORMULA C24H28O10 | + | FORMULA C24H28O10 |
| − | EXACTMASS 476.168247116 | + | EXACTMASS 476.168247116 |
| − | AVERAGEMASS 476.47312 | + | AVERAGEMASS 476.47312 |
| − | SMILES [C@@H](O)(C1CO)[C@@H]([C@H](O)[C@H](Oc(c4C)c(C)c(O2)c(c(O)4)C(=O)CC2c(c3)ccc(OC)c3)O1)O | + | SMILES [C@@H](O)(C1CO)[C@@H]([C@H](O)[C@H](Oc(c4C)c(C)c(O2)c(c(O)4)C(=O)CC2c(c3)ccc(OC)c3)O1)O |
M END | M END | ||
| − | |||
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
-0.9912 0.1513 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9912 -0.4911 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4349 -0.8123 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1214 -0.4911 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1214 0.1513 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4349 0.4725 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6777 -0.8123 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2340 -0.4911 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2340 0.1513 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0
0.6777 0.4725 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.7901 0.4723 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3570 0.1450 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9240 0.4723 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9240 1.1270 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3570 1.4544 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7901 1.1270 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6777 -1.3560 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.5828 0.4928 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.4349 -1.4544 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.5473 -0.8121 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4349 1.1146 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8182 0.4189 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.4719 -0.0381 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.9733 0.1558 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.4537 0.1500 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.8418 0.5106 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.3511 0.3277 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0
-4.2633 0.4579 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.7987 -0.4684 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.6877 -0.3238 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.6207 1.0548 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.6065 1.2225 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3.4908 1.4543 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
4.2053 1.0418 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 1 0 0 0 0
9 10 1 0 0 0 0
10 5 1 0 0 0 0
9 11 1 0 0 0 0
11 12 2 0 0 0 0
12 13 1 0 0 0 0
13 14 2 0 0 0 0
14 15 1 0 0 0 0
15 16 2 0 0 0 0
16 11 1 0 0 0 0
7 17 2 0 0 0 0
18 1 1 0 0 0 0
3 19 1 0 0 0 0
2 20 1 0 0 0 0
6 21 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 18 1 0 0 0 0
27 31 1 0 0 0 0
31 32 1 0 0 0 0
14 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 31 32
M SBL 2 1 34
M SMT 2 CH2OH
M SVB 2 34 -3.6207 1.0548
M STY 1 1 SUP
M SLB 1 1 1
M SAL 1 2 33 34
M SBL 1 1 36
M SMT 1 OCH3
M SVB 1 36 3.4908 1.4543
S SKP 8
ID FL2FABGM0001
KNApSAcK_ID C00008244
NAME Matteucinol 7-O-glucoside
CAS_RN 101395-11-3
FORMULA C24H28O10
EXACTMASS 476.168247116
AVERAGEMASS 476.47312
SMILES [C@@H](O)(C1CO)[C@@H]([C@H](O)[C@H](Oc(c4C)c(C)c(O2)c(c(O)4)C(=O)CC2c(c3)ccc(OC)c3)O1)O
M END
