Mol:FL5FF9NS0015
From Metabolomics.JP
(Difference between revisions)
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| − | Copyright: ARM project http://www.metabolome.jp/ | + | Copyright: ARM project http://www.metabolome.jp/ |
| − | 28 30 0 0 0 0 0 0 0 0999 V2000 | + | 28 30 0 0 0 0 0 0 0 0999 V2000 |
| − | -1.2615 -0.1504 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -1.2615 -0.1504 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -1.2615 -0.7928 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -1.2615 -0.7928 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -0.7052 -1.1139 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -0.7052 -1.1139 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -0.1489 -0.7928 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -0.1489 -0.7928 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -0.1489 -0.1504 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -0.1489 -0.1504 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -0.7052 0.1708 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -0.7052 0.1708 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 0.4074 -1.1139 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 0.4074 -1.1139 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 0.9637 -0.7928 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 0.9637 -0.7928 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 0.9637 -0.1504 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 0.9637 -0.1504 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 0.4074 0.1708 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | 0.4074 0.1708 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 0.4074 -1.6148 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | 0.4074 -1.6148 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 1.5198 0.1707 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 1.5198 0.1707 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 2.0867 -0.1567 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 2.0867 -0.1567 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 2.6537 0.1707 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 2.6537 0.1707 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 2.6537 0.8253 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 2.6537 0.8253 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 2.0867 1.1527 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 2.0867 1.1527 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 1.5198 0.8253 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 1.5198 0.8253 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -0.7052 -1.7561 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | -0.7052 -1.7561 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -0.7052 0.8129 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | -0.7052 0.8129 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -1.2505 1.1277 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -1.2505 1.1277 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -1.7189 0.8572 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -1.7189 0.8572 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -1.2505 1.7561 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | -1.2505 1.7561 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -2.1869 1.1274 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -2.1869 1.1274 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -2.6537 0.8579 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -2.6537 0.8579 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 1.8297 -1.2928 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | 1.8297 -1.2928 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 2.6957 -1.7929 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 2.6957 -1.7929 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -1.8088 -0.6097 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | -1.8088 -0.6097 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -1.9824 0.3751 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -1.9824 0.3751 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 |
| − | 6 19 1 0 0 0 0 | + | 6 19 1 0 0 0 0 |
| − | 19 20 1 0 0 0 0 | + | 19 20 1 0 0 0 0 |
| − | 20 21 1 0 0 0 0 | + | 20 21 1 0 0 0 0 |
| − | 20 22 2 0 0 0 0 | + | 20 22 2 0 0 0 0 |
| − | 21 23 1 0 0 0 0 | + | 21 23 1 0 0 0 0 |
| − | 23 24 1 0 0 0 0 | + | 23 24 1 0 0 0 0 |
| − | 8 25 1 0 0 0 0 | + | 8 25 1 0 0 0 0 |
| − | 25 26 1 0 0 0 0 | + | 25 26 1 0 0 0 0 |
| − | 1 27 1 0 0 0 0 | + | 1 27 1 0 0 0 0 |
| − | 27 28 1 0 0 0 0 | + | 27 28 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 27 28 | + | M SAL 2 2 27 28 |
| − | M SBL 2 1 29 | + | M SBL 2 1 29 |
| − | M SMT 2 OCH3 | + | M SMT 2 OCH3 |
| − | M SVB 2 29 -1.6188 0.4683 | + | M SVB 2 29 -1.6188 0.4683 |
| − | M STY 1 1 SUP | + | M STY 1 1 SUP |
| − | M SLB 1 1 1 | + | M SLB 1 1 1 |
| − | M SAL 1 2 25 26 | + | M SAL 1 2 25 26 |
| − | M SBL 1 1 27 | + | M SBL 1 1 27 |
| − | M SMT 1 OCH3 | + | M SMT 1 OCH3 |
| − | M SVB 1 27 1.1625 -0.999 | + | M SVB 1 27 1.1625 -0.999 |
| − | S SKP 8 | + | S SKP 8 |
| − | ID FL5FF9NS0015 | + | ID FL5FF9NS0015 |
| − | KNApSAcK_ID C00004920 | + | KNApSAcK_ID C00004920 |
| − | NAME Isognaphalin 8-butyrate | + | NAME Isognaphalin 8-butyrate |
| − | CAS_RN 98204-85-4 | + | CAS_RN 98204-85-4 |
| − | FORMULA C21H20O7 | + | FORMULA C21H20O7 |
| − | EXACTMASS 384.120902994 | + | EXACTMASS 384.120902994 |
| − | AVERAGEMASS 384.37929999999994 | + | AVERAGEMASS 384.37929999999994 |
| − | SMILES COc(c3)c(c(c(c(O)3)2)OC(=C(C2=O)OC)c(c1)cccc1)OC(=O)CCC | + | SMILES COc(c3)c(c(c(c(O)3)2)OC(=C(C2=O)OC)c(c1)cccc1)OC(=O)CCC |
M END | M END | ||
| − | |||
Latest revision as of 09:00, 14 March 2009
Copyright: ARM project http://www.metabolome.jp/
28 30 0 0 0 0 0 0 0 0999 V2000
-1.2615 -0.1504 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2615 -0.7928 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7052 -1.1139 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1489 -0.7928 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1489 -0.1504 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7052 0.1708 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4074 -1.1139 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9637 -0.7928 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9637 -0.1504 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4074 0.1708 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.4074 -1.6148 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.5198 0.1707 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0867 -0.1567 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6537 0.1707 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6537 0.8253 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0867 1.1527 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5198 0.8253 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7052 -1.7561 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.7052 0.8129 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.2505 1.1277 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7189 0.8572 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2505 1.7561 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.1869 1.1274 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6537 0.8579 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8297 -1.2928 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.6957 -1.7929 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8088 -0.6097 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.9824 0.3751 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
6 19 1 0 0 0 0
19 20 1 0 0 0 0
20 21 1 0 0 0 0
20 22 2 0 0 0 0
21 23 1 0 0 0 0
23 24 1 0 0 0 0
8 25 1 0 0 0 0
25 26 1 0 0 0 0
1 27 1 0 0 0 0
27 28 1 0 0 0 0
M STY 1 2 SUP
M SLB 1 2 2
M SAL 2 2 27 28
M SBL 2 1 29
M SMT 2 OCH3
M SVB 2 29 -1.6188 0.4683
M STY 1 1 SUP
M SLB 1 1 1
M SAL 1 2 25 26
M SBL 1 1 27
M SMT 1 OCH3
M SVB 1 27 1.1625 -0.999
S SKP 8
ID FL5FF9NS0015
KNApSAcK_ID C00004920
NAME Isognaphalin 8-butyrate
CAS_RN 98204-85-4
FORMULA C21H20O7
EXACTMASS 384.120902994
AVERAGEMASS 384.37929999999994
SMILES COc(c3)c(c(c(c(O)3)2)OC(=C(C2=O)OC)c(c1)cccc1)OC(=O)CCC
M END
