Mol:FLIECANP0001
From Metabolomics.JP
(Difference between revisions)
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| − | Copyright: ARM project http://www.metabolome.jp/ | + | Copyright: ARM project http://www.metabolome.jp/ |
| − | 27 31 0 0 0 0 0 0 0 0999 V2000 | + | 27 31 0 0 0 0 0 0 0 0999 V2000 |
| − | -1.9823 0.8458 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -1.9823 0.8458 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -1.9823 0.2035 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -1.9823 0.2035 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -1.4260 -0.1177 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -1.4260 -0.1177 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -0.8697 0.2035 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -0.8697 0.2035 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -0.8697 0.8458 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -0.8697 0.8458 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -1.4260 1.1670 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -1.4260 1.1670 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -0.3134 -0.1177 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -0.3134 -0.1177 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 0.2429 0.2035 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 0.2429 0.2035 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 0.2429 0.8458 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 0.2429 0.8458 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -0.3134 1.1670 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | -0.3134 1.1670 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 0.7990 -0.1176 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 0.7990 -0.1176 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 0.7990 -0.8044 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 0.7990 -0.8044 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 1.3938 -1.1478 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 1.3938 -1.1478 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 1.9886 -0.8044 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 1.9886 -0.8044 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 1.9886 -0.1176 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 1.9886 -0.1176 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 1.3938 0.2258 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 1.3938 0.2258 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -0.3075 -0.8042 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | -0.3075 -0.8042 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 2.5828 -1.1475 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | 2.5828 -1.1475 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 0.7990 1.1669 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | 0.7990 1.1669 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -1.4260 -0.7598 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | -1.4260 -0.7598 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -2.5386 -0.1177 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -2.5386 -0.1177 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -2.5386 -0.7601 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -2.5386 -0.7601 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -1.9823 -1.0813 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -1.9823 -1.0813 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -2.5828 -1.4280 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -2.5828 -1.4280 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -1.3184 -1.4646 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -1.3184 -1.4646 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -2.3395 1.4646 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | -2.3395 1.4646 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -2.8394 2.3307 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -2.8394 2.3307 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 |
| − | 7 17 1 0 0 0 0 | + | 7 17 1 0 0 0 0 |
| − | 1 2 1 0 0 0 0 | + | 1 2 1 0 0 0 0 |
| − | 12 17 1 0 0 0 0 | + | 12 17 1 0 0 0 0 |
| − | 14 18 1 0 0 0 0 | + | 14 18 1 0 0 0 0 |
| − | 9 19 2 0 0 0 0 | + | 9 19 2 0 0 0 0 |
| − | 3 20 1 0 0 0 0 | + | 3 20 1 0 0 0 0 |
| − | 21 2 1 0 0 0 0 | + | 21 2 1 0 0 0 0 |
| − | 21 22 1 0 0 0 0 | + | 21 22 1 0 0 0 0 |
| − | 22 23 1 0 0 0 0 | + | 22 23 1 0 0 0 0 |
| − | 23 20 1 0 0 0 0 | + | 23 20 1 0 0 0 0 |
| − | 23 24 1 0 0 0 0 | + | 23 24 1 0 0 0 0 |
| − | 23 25 1 0 0 0 0 | + | 23 25 1 0 0 0 0 |
| − | 1 26 1 0 0 0 0 | + | 1 26 1 0 0 0 0 |
| − | 26 27 1 0 0 0 0 | + | 26 27 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 26 27 | + | M SAL 1 2 26 27 |
| − | M SBL 1 1 30 | + | M SBL 1 1 30 |
| − | M SMT 1 OCH3 | + | M SMT 1 OCH3 |
| − | M SVB 1 30 -2.3395 1.4646 | + | M SVB 1 30 -2.3395 1.4646 |
| − | S SKP 8 | + | S SKP 8 |
| − | ID FLIECANP0001 | + | ID FLIECANP0001 |
| − | KNApSAcK_ID C00009778 | + | KNApSAcK_ID C00009778 |
| − | NAME Isoglycyrol | + | NAME Isoglycyrol |
| − | CAS_RN 23013-86-7 | + | CAS_RN 23013-86-7 |
| − | FORMULA C21H18O6 | + | FORMULA C21H18O6 |
| − | EXACTMASS 366.110338308 | + | EXACTMASS 366.110338308 |
| − | AVERAGEMASS 366.36402 | + | AVERAGEMASS 366.36402 |
| − | SMILES O(C5(C)C)c(c4CC5)c(c(cc(OC)4)3)c(o1)c(C(=O)O3)c(c2)c1cc(O)c2 | + | SMILES O(C5(C)C)c(c4CC5)c(c(cc(OC)4)3)c(o1)c(C(=O)O3)c(c2)c1cc(O)c2 |
M END | M END | ||
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Latest revision as of 09:00, 14 March 2009
Copyright: ARM project http://www.metabolome.jp/
27 31 0 0 0 0 0 0 0 0999 V2000
-1.9823 0.8458 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9823 0.2035 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4260 -0.1177 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8697 0.2035 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8697 0.8458 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4260 1.1670 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3134 -0.1177 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2429 0.2035 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2429 0.8458 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3134 1.1670 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.7990 -0.1176 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7990 -0.8044 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3938 -1.1478 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9886 -0.8044 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9886 -0.1176 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3938 0.2258 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3075 -0.8042 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.5828 -1.1475 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.7990 1.1669 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.4260 -0.7598 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.5386 -0.1177 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5386 -0.7601 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9823 -1.0813 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5828 -1.4280 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3184 -1.4646 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3395 1.4646 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.8394 2.3307 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
7 17 1 0 0 0 0
1 2 1 0 0 0 0
12 17 1 0 0 0 0
14 18 1 0 0 0 0
9 19 2 0 0 0 0
3 20 1 0 0 0 0
21 2 1 0 0 0 0
21 22 1 0 0 0 0
22 23 1 0 0 0 0
23 20 1 0 0 0 0
23 24 1 0 0 0 0
23 25 1 0 0 0 0
1 26 1 0 0 0 0
26 27 1 0 0 0 0
M STY 1 1 SUP
M SLB 1 1 1
M SAL 1 2 26 27
M SBL 1 1 30
M SMT 1 OCH3
M SVB 1 30 -2.3395 1.4646
S SKP 8
ID FLIECANP0001
KNApSAcK_ID C00009778
NAME Isoglycyrol
CAS_RN 23013-86-7
FORMULA C21H18O6
EXACTMASS 366.110338308
AVERAGEMASS 366.36402
SMILES O(C5(C)C)c(c4CC5)c(c(cc(OC)4)3)c(o1)c(C(=O)O3)c(c2)c1cc(O)c2
M END
