Mol:FL3FA8GS0002
From Metabolomics.JP
(Difference between revisions)
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| − | Copyright: ARM project http://www.metabolome.jp/ | + | Copyright: ARM project http://www.metabolome.jp/ |
| − | 32 35 0 0 0 0 0 0 0 0999 V2000 | + | 32 35 0 0 0 0 0 0 0 0999 V2000 |
| − | -1.4662 -0.4882 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -1.4662 -0.4882 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -1.4662 -1.1305 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -1.4662 -1.1305 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -0.9099 -1.4517 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -0.9099 -1.4517 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -0.3536 -1.1305 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -0.3536 -1.1305 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -0.3536 -0.4882 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -0.3536 -0.4882 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -0.9099 -0.1670 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -0.9099 -0.1670 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 0.2027 -1.4517 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 0.2027 -1.4517 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 0.7590 -1.1305 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 0.7590 -1.1305 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 0.7590 -0.4882 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 0.7590 -0.4882 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 0.2027 -0.1670 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | 0.2027 -0.1670 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 0.2027 -1.9526 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | 0.2027 -1.9526 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 1.3151 -0.1671 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 1.3151 -0.1671 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 1.8821 -0.4945 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 1.8821 -0.4945 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 2.4491 -0.1671 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 2.4491 -0.1671 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 2.4491 0.4876 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 2.4491 0.4876 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 1.8821 0.8149 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 1.8821 0.8149 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 1.3151 0.4876 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 1.3151 0.4876 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 0.7483 0.8148 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | 0.7483 0.8148 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -1.6249 2.0865 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 | + | -1.6249 2.0865 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 |
| − | -1.5186 1.2392 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 | + | -1.5186 1.2392 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 |
| − | -0.7312 1.1181 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 | + | -0.7312 1.1181 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 |
| − | -0.1069 0.7665 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 | + | -0.1069 0.7665 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 |
| − | -0.2974 1.4778 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | -0.2974 1.4778 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -1.0314 1.5057 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 | + | -1.0314 1.5057 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 |
| − | -2.4491 2.0865 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | -2.4491 2.0865 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -2.2343 1.6073 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | -2.2343 1.6073 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -0.7199 0.2868 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | -0.7199 0.2868 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -0.9099 -2.0939 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | -0.9099 -2.0939 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -1.8234 0.1306 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | -1.8234 0.1306 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -2.3233 0.9967 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -2.3233 0.9967 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -0.9783 2.1795 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -0.9783 2.1795 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -0.1565 2.1075 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | -0.1565 2.1075 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 |
| − | 17 18 1 0 0 0 0 | + | 17 18 1 0 0 0 0 |
| − | 19 20 1 1 0 0 0 | + | 19 20 1 1 0 0 0 |
| − | 20 21 1 1 0 0 0 | + | 20 21 1 1 0 0 0 |
| − | 22 21 1 1 0 0 0 | + | 22 21 1 1 0 0 0 |
| − | 22 23 1 0 0 0 0 | + | 22 23 1 0 0 0 0 |
| − | 23 24 1 0 0 0 0 | + | 23 24 1 0 0 0 0 |
| − | 24 19 1 0 0 0 0 | + | 24 19 1 0 0 0 0 |
| − | 19 25 1 0 0 0 0 | + | 19 25 1 0 0 0 0 |
| − | 20 26 1 0 0 0 0 | + | 20 26 1 0 0 0 0 |
| − | 21 27 1 0 0 0 0 | + | 21 27 1 0 0 0 0 |
| − | 22 18 1 0 0 0 0 | + | 22 18 1 0 0 0 0 |
| − | 3 28 1 0 0 0 0 | + | 3 28 1 0 0 0 0 |
| − | 1 29 1 0 0 0 0 | + | 1 29 1 0 0 0 0 |
| − | 29 30 1 0 0 0 0 | + | 29 30 1 0 0 0 0 |
| − | 24 31 1 0 0 0 0 | + | 24 31 1 0 0 0 0 |
| − | 31 32 1 0 0 0 0 | + | 31 32 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 -0.6985 2.0939 | + | M SVB 2 34 -0.6985 2.0939 |
| − | M STY 1 1 SUP | + | M STY 1 1 SUP |
| − | M SLB 1 1 1 | + | M SLB 1 1 1 |
| − | M SAL 1 2 29 30 | + | M SAL 1 2 29 30 |
| − | M SBL 1 1 32 | + | M SBL 1 1 32 |
| − | M SMT 1 OCH3 | + | M SMT 1 OCH3 |
| − | M SVB 1 32 -1.8234 0.1306 | + | M SVB 1 32 -1.8234 0.1306 |
| − | S SKP 8 | + | S SKP 8 |
| − | ID FL3FA8GS0002 | + | ID FL3FA8GS0002 |
| − | KNApSAcK_ID C00004138 | + | KNApSAcK_ID C00004138 |
| − | NAME Echioidin | + | NAME Echioidin |
| − | CAS_RN 6736-71-6 | + | CAS_RN 6736-71-6 |
| − | FORMULA C22H22O10 | + | FORMULA C22H22O10 |
| − | EXACTMASS 446.121296924 | + | EXACTMASS 446.121296924 |
| − | AVERAGEMASS 446.40408 | + | AVERAGEMASS 446.40408 |
| − | SMILES O[C@@H]([C@H]1O)[C@H](Oc(c2)c(C(=C4)Oc(c3)c(C4=O)c(cc3OC)O)ccc2)OC(CO)[C@@H]1O | + | SMILES O[C@@H]([C@H]1O)[C@H](Oc(c2)c(C(=C4)Oc(c3)c(C4=O)c(cc3OC)O)ccc2)OC(CO)[C@@H]1O |
M END | M END | ||
| − | |||
Latest revision as of 09:00, 14 March 2009
Copyright: ARM project http://www.metabolome.jp/
32 35 0 0 0 0 0 0 0 0999 V2000
-1.4662 -0.4882 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4662 -1.1305 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9099 -1.4517 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3536 -1.1305 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3536 -0.4882 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9099 -0.1670 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2027 -1.4517 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7590 -1.1305 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7590 -0.4882 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2027 -0.1670 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.2027 -1.9526 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.3151 -0.1671 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8821 -0.4945 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4491 -0.1671 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4491 0.4876 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8821 0.8149 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3151 0.4876 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7483 0.8148 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.6249 2.0865 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.5186 1.2392 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.7312 1.1181 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.1069 0.7665 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.2974 1.4778 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.0314 1.5057 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0
-2.4491 2.0865 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.2343 1.6073 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.7199 0.2868 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.9099 -2.0939 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.8234 0.1306 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.3233 0.9967 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9783 2.1795 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1565 2.1075 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
17 18 1 0 0 0 0
19 20 1 1 0 0 0
20 21 1 1 0 0 0
22 21 1 1 0 0 0
22 23 1 0 0 0 0
23 24 1 0 0 0 0
24 19 1 0 0 0 0
19 25 1 0 0 0 0
20 26 1 0 0 0 0
21 27 1 0 0 0 0
22 18 1 0 0 0 0
3 28 1 0 0 0 0
1 29 1 0 0 0 0
29 30 1 0 0 0 0
24 31 1 0 0 0 0
31 32 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 -0.6985 2.0939
M STY 1 1 SUP
M SLB 1 1 1
M SAL 1 2 29 30
M SBL 1 1 32
M SMT 1 OCH3
M SVB 1 32 -1.8234 0.1306
S SKP 8
ID FL3FA8GS0002
KNApSAcK_ID C00004138
NAME Echioidin
CAS_RN 6736-71-6
FORMULA C22H22O10
EXACTMASS 446.121296924
AVERAGEMASS 446.40408
SMILES O[C@@H]([C@H]1O)[C@H](Oc(c2)c(C(=C4)Oc(c3)c(C4=O)c(cc3OC)O)ccc2)OC(CO)[C@@H]1O
M END
