Mol:FL3FECNS0004
From Metabolomics.JP
(Difference between revisions)
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| − | Copyright: ARM project http://www.metabolome.jp/ | + | Copyright: ARM project http://www.metabolome.jp/ |
| − | 23 25 0 0 0 0 0 0 0 0999 V2000 | + | 23 25 0 0 0 0 0 0 0 0999 V2000 |
| − | -1.8838 -0.1760 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -1.8838 -0.1760 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -1.8838 -0.8183 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -1.8838 -0.8183 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -1.3275 -1.1395 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -1.3275 -1.1395 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -0.7712 -0.8183 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -0.7712 -0.8183 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -0.7712 -0.1760 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -0.7712 -0.1760 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -1.3275 0.1452 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -1.3275 0.1452 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -0.2149 -1.1395 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -0.2149 -1.1395 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 0.3414 -0.8183 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 0.3414 -0.8183 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 0.3414 -0.1760 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 0.3414 -0.1760 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -0.2149 0.1452 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | -0.2149 0.1452 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -0.2149 -1.6403 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | -0.2149 -1.6403 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 0.8975 0.1451 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 0.8975 0.1451 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 1.4645 -0.1822 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 1.4645 -0.1822 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 2.0315 0.1451 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 2.0315 0.1451 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 2.0315 0.7998 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 2.0315 0.7998 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 1.4645 1.1271 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 1.4645 1.1271 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 0.8975 0.7998 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 0.8975 0.7998 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -2.4399 0.1451 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | -2.4399 0.1451 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -1.3275 -1.7816 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | -1.3275 -1.7816 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 2.5983 1.1270 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | 2.5983 1.1270 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 1.4645 1.7816 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | 1.4645 1.7816 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -2.5983 -0.7269 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | -2.5983 -0.7269 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -1.8838 -1.1394 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -1.8838 -1.1394 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 |
| − | 1 18 1 0 0 0 0 | + | 1 18 1 0 0 0 0 |
| − | 3 19 1 0 0 0 0 | + | 3 19 1 0 0 0 0 |
| − | 15 20 1 0 0 0 0 | + | 15 20 1 0 0 0 0 |
| − | 16 21 1 0 0 0 0 | + | 16 21 1 0 0 0 0 |
| − | 2 22 1 0 0 0 0 | + | 2 22 1 0 0 0 0 |
| − | 22 23 1 0 0 0 0 | + | 22 23 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 22 23 | + | M SAL 1 2 22 23 |
| − | M SBL 1 1 24 | + | M SBL 1 1 24 |
| − | M SMT 1 ^OCH3 | + | M SMT 1 ^OCH3 |
| − | M SBV 1 24 -5.0485 2.5967 | + | M SBV 1 24 -5.0485 2.5967 |
| − | S SKP 8 | + | S SKP 8 |
| − | ID FL3FECNS0004 | + | ID FL3FECNS0004 |
| − | KNApSAcK_ID C00003885 | + | KNApSAcK_ID C00003885 |
| − | NAME Nepetin | + | NAME Nepetin |
| − | CAS_RN 520-11-6 | + | CAS_RN 520-11-6 |
| − | FORMULA C16H12O7 | + | FORMULA C16H12O7 |
| − | EXACTMASS 316.058302738 | + | EXACTMASS 316.058302738 |
| − | AVERAGEMASS 316.26228000000003 | + | AVERAGEMASS 316.26228000000003 |
| − | SMILES COc(c(O)3)c(O)c(C(=O)2)c(c3)OC(=C2)c(c1)cc(O)c(O)c1 | + | SMILES COc(c(O)3)c(O)c(C(=O)2)c(c3)OC(=C2)c(c1)cc(O)c(O)c1 |
M END | M END | ||
| − | |||
Latest revision as of 09:00, 14 March 2009
Copyright: ARM project http://www.metabolome.jp/
23 25 0 0 0 0 0 0 0 0999 V2000
-1.8838 -0.1760 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8838 -0.8183 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3275 -1.1395 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7712 -0.8183 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7712 -0.1760 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3275 0.1452 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2149 -1.1395 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3414 -0.8183 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3414 -0.1760 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2149 0.1452 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.2149 -1.6403 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.8975 0.1451 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4645 -0.1822 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0315 0.1451 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0315 0.7998 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4645 1.1271 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8975 0.7998 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4399 0.1451 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.3275 -1.7816 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.5983 1.1270 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.4645 1.7816 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.5983 -0.7269 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.8838 -1.1394 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
1 18 1 0 0 0 0
3 19 1 0 0 0 0
15 20 1 0 0 0 0
16 21 1 0 0 0 0
2 22 1 0 0 0 0
22 23 1 0 0 0 0
M STY 1 1 SUP
M SLB 1 1 1
M SAL 1 2 22 23
M SBL 1 1 24
M SMT 1 ^OCH3
M SBV 1 24 -5.0485 2.5967
S SKP 8
ID FL3FECNS0004
KNApSAcK_ID C00003885
NAME Nepetin
CAS_RN 520-11-6
FORMULA C16H12O7
EXACTMASS 316.058302738
AVERAGEMASS 316.26228000000003
SMILES COc(c(O)3)c(O)c(C(=O)2)c(c3)OC(=C2)c(c1)cc(O)c(O)c1
M END
