Mol:FLIHBBNP0002
From Metabolomics.JP
(Difference between revisions)
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| − | Copyright: ARM project http://www.metabolome.jp/ | + | Copyright: ARM project http://www.metabolome.jp/ |
| − | 29 32 0 0 0 0 0 0 0 0999 V2000 | + | 29 32 0 0 0 0 0 0 0 0999 V2000 |
| − | -1.6483 0.8249 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -1.6483 0.8249 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -1.6483 0.1825 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -1.6483 0.1825 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -1.0920 -0.1387 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -1.0920 -0.1387 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -0.5357 0.1825 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -0.5357 0.1825 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -0.5357 0.8249 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -0.5357 0.8249 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -1.0920 1.1461 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -1.0920 1.1461 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 0.0206 -0.1387 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 0.0206 -0.1387 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 0.5769 0.1825 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 0.5769 0.1825 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 0.5769 0.8249 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 0.5769 0.8249 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 0.0206 1.1461 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | 0.0206 1.1461 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 1.1330 -0.1385 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 1.1330 -0.1385 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 1.1330 -0.8253 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 1.1330 -0.8253 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 1.7278 -1.1687 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 1.7278 -1.1687 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 2.3226 -0.8253 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 2.3226 -0.8253 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 2.3226 -0.1385 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 2.3226 -0.1385 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 1.7278 0.2049 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 1.7278 0.2049 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 1.1330 1.1459 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | 1.1330 1.1459 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -2.2046 1.1461 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | -2.2046 1.1461 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -2.7609 0.8249 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -2.7609 0.8249 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -2.7609 0.1825 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -2.7609 0.1825 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -2.2046 -0.1387 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -2.2046 -0.1387 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -2.7609 1.4441 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -2.7609 1.4441 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -3.2740 0.5287 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -3.2740 0.5287 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 3.1886 -1.3253 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | 3.1886 -1.3253 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 4.0547 -1.8253 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 4.0547 -1.8253 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -0.4158 -0.2992 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | -0.4158 -0.2992 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 0.2986 -0.7117 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 0.2986 -0.7117 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -1.5284 -0.2992 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | -1.5284 -0.2992 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -0.8140 -0.7117 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -0.8140 -0.7117 0.0000 C 0 0 0 0 0 0 0 0 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 2 0 0 0 0 | + | 7 8 2 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 |
| − | 8 11 1 0 0 0 0 | + | 8 11 1 0 0 0 0 |
| − | 11 12 1 0 0 0 0 | + | 11 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 11 2 0 0 0 0 | + | 16 11 2 0 0 0 0 |
| − | 1 2 1 0 0 0 0 | + | 1 2 1 0 0 0 0 |
| − | 9 17 2 0 0 0 0 | + | 9 17 2 0 0 0 0 |
| − | 1 18 1 0 0 0 0 | + | 1 18 1 0 0 0 0 |
| − | 18 19 1 0 0 0 0 | + | 18 19 1 0 0 0 0 |
| − | 19 20 1 0 0 0 0 | + | 19 20 1 0 0 0 0 |
| − | 20 21 2 0 0 0 0 | + | 20 21 2 0 0 0 0 |
| − | 21 2 1 0 0 0 0 | + | 21 2 1 0 0 0 0 |
| − | 19 22 1 0 0 0 0 | + | 19 22 1 0 0 0 0 |
| − | 19 23 1 0 0 0 0 | + | 19 23 1 0 0 0 0 |
| − | 14 24 1 0 0 0 0 | + | 14 24 1 0 0 0 0 |
| − | 24 25 1 0 0 0 0 | + | 24 25 1 0 0 0 0 |
| − | 7 26 1 0 0 0 0 | + | 7 26 1 0 0 0 0 |
| − | 26 27 1 0 0 0 0 | + | 26 27 1 0 0 0 0 |
| − | 3 28 1 0 0 0 0 | + | 3 28 1 0 0 0 0 |
| − | 28 29 1 0 0 0 0 | + | 28 29 1 0 0 0 0 |
| − | M STY 1 3 SUP | + | M STY 1 3 SUP |
| − | M SLB 1 3 3 | + | M SLB 1 3 3 |
| − | M SAL 3 2 28 29 | + | M SAL 3 2 28 29 |
| − | M SBL 3 1 31 | + | M SBL 3 1 31 |
| − | M SMT 3 OCH3 | + | M SMT 3 OCH3 |
| − | M SVB 3 31 -1.5284 -0.2992 | + | M SVB 3 31 -1.5284 -0.2992 |
| − | M STY 1 2 SUP | + | M STY 1 2 SUP |
| − | M SLB 1 2 2 | + | M SLB 1 2 2 |
| − | M SAL 2 2 26 27 | + | M SAL 2 2 26 27 |
| − | M SBL 2 1 29 | + | M SBL 2 1 29 |
| − | M SMT 2 OCH3 | + | M SMT 2 OCH3 |
| − | M SVB 2 29 -0.4158 -0.2992 | + | M SVB 2 29 -0.4158 -0.2992 |
| − | M STY 1 1 SUP | + | M STY 1 1 SUP |
| − | M SLB 1 1 1 | + | M SLB 1 1 1 |
| − | M SAL 1 2 24 25 | + | M SAL 1 2 24 25 |
| − | M SBL 1 1 27 | + | M SBL 1 1 27 |
| − | M SMT 1 OCH3 | + | M SMT 1 OCH3 |
| − | M SVB 1 27 2.5595 -1.0316 | + | M SVB 1 27 2.5595 -1.0316 |
| − | S SKP 8 | + | S SKP 8 |
| − | ID FLIHBBNP0002 | + | ID FLIHBBNP0002 |
| − | KNApSAcK_ID C00009788 | + | KNApSAcK_ID C00009788 |
| − | NAME Robustic acid methyl ether;Methyl robustate;O-Methylrobustic acid | + | NAME Robustic acid methyl ether;Methyl robustate;O-Methylrobustic acid |
| − | CAS_RN 5307-60-8 | + | CAS_RN 5307-60-8 |
| − | FORMULA C23H22O6 | + | FORMULA C23H22O6 |
| − | EXACTMASS 394.141638436 | + | EXACTMASS 394.141638436 |
| − | AVERAGEMASS 394.41718000000003 | + | AVERAGEMASS 394.41718000000003 |
| − | SMILES O(C)c(c1)ccc(C(=C2OC)C(=O)Oc(c3)c(c(OC)c(C=4)c3OC(C4)(C)C)2)c1 | + | SMILES O(C)c(c1)ccc(C(=C2OC)C(=O)Oc(c3)c(c(OC)c(C=4)c3OC(C4)(C)C)2)c1 |
M END | M END | ||
| − | |||
Latest revision as of 09:00, 14 March 2009
Copyright: ARM project http://www.metabolome.jp/
29 32 0 0 0 0 0 0 0 0999 V2000
-1.6483 0.8249 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6483 0.1825 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0920 -0.1387 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5357 0.1825 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5357 0.8249 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0920 1.1461 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0206 -0.1387 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5769 0.1825 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5769 0.8249 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0206 1.1461 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.1330 -0.1385 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1330 -0.8253 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7278 -1.1687 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3226 -0.8253 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3226 -0.1385 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7278 0.2049 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1330 1.1459 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.2046 1.1461 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.7609 0.8249 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7609 0.1825 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2046 -0.1387 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7609 1.4441 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2740 0.5287 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1886 -1.3253 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
4.0547 -1.8253 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4158 -0.2992 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.2986 -0.7117 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5284 -0.2992 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.8140 -0.7117 0.0000 C 0 0 0 0 0 0 0 0 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 2 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
8 11 1 0 0 0 0
11 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 11 2 0 0 0 0
1 2 1 0 0 0 0
9 17 2 0 0 0 0
1 18 1 0 0 0 0
18 19 1 0 0 0 0
19 20 1 0 0 0 0
20 21 2 0 0 0 0
21 2 1 0 0 0 0
19 22 1 0 0 0 0
19 23 1 0 0 0 0
14 24 1 0 0 0 0
24 25 1 0 0 0 0
7 26 1 0 0 0 0
26 27 1 0 0 0 0
3 28 1 0 0 0 0
28 29 1 0 0 0 0
M STY 1 3 SUP
M SLB 1 3 3
M SAL 3 2 28 29
M SBL 3 1 31
M SMT 3 OCH3
M SVB 3 31 -1.5284 -0.2992
M STY 1 2 SUP
M SLB 1 2 2
M SAL 2 2 26 27
M SBL 2 1 29
M SMT 2 OCH3
M SVB 2 29 -0.4158 -0.2992
M STY 1 1 SUP
M SLB 1 1 1
M SAL 1 2 24 25
M SBL 1 1 27
M SMT 1 OCH3
M SVB 1 27 2.5595 -1.0316
S SKP 8
ID FLIHBBNP0002
KNApSAcK_ID C00009788
NAME Robustic acid methyl ether;Methyl robustate;O-Methylrobustic acid
CAS_RN 5307-60-8
FORMULA C23H22O6
EXACTMASS 394.141638436
AVERAGEMASS 394.41718000000003
SMILES O(C)c(c1)ccc(C(=C2OC)C(=O)Oc(c3)c(c(OC)c(C=4)c3OC(C4)(C)C)2)c1
M END
