Mol:FLIFHXNI0001
From Metabolomics.JP
(Difference between revisions)
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| − | Copyright: ARM project http://www.metabolome.jp/ | + | Copyright: ARM project http://www.metabolome.jp/ |
| − | 30 33 0 0 0 0 0 0 0 0999 V2000 | + | 30 33 0 0 0 0 0 0 0 0999 V2000 |
| − | -2.1831 0.1650 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -2.1831 0.1650 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -2.1831 -0.4773 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -2.1831 -0.4773 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -1.6268 -0.7985 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -1.6268 -0.7985 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -1.0705 -0.4773 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -1.0705 -0.4773 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -1.0705 0.1650 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -1.0705 0.1650 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -1.6268 0.4862 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -1.6268 0.4862 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -0.5142 -0.7985 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -0.5142 -0.7985 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 0.0421 -0.4773 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 | + | 0.0421 -0.4773 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 |
| − | 0.0421 0.1650 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 | + | 0.0421 0.1650 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 |
| − | -0.5142 0.4862 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | -0.5142 0.4862 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 0.5982 -0.7984 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 0.5982 -0.7984 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 0.5982 -1.4852 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 0.5982 -1.4852 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 1.1930 -1.8286 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 1.1930 -1.8286 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 1.7878 -1.4852 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 1.7878 -1.4852 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 1.7878 -0.7984 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 1.7878 -0.7984 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 1.1930 -0.4550 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 1.1930 -0.4550 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 0.5982 0.4861 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 0.5982 0.4861 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -0.5142 -1.4406 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | -0.5142 -1.4406 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 1.1994 0.1650 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | 1.1994 0.1650 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -1.6268 1.1284 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -1.6268 1.1284 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -2.1829 1.4494 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -2.1829 1.4494 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -2.1829 2.0915 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -2.1829 2.0915 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -2.7390 2.4126 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -2.7390 2.4126 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -1.6268 2.4126 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -1.6268 2.4126 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -2.7392 0.4861 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | -2.7392 0.4861 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 0.0421 -1.1152 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | 0.0421 -1.1152 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 0.7756 -2.0001 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | 0.7756 -2.0001 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 1.4901 -2.4126 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 1.4901 -2.4126 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 2.7878 -1.4852 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | 2.7878 -1.4852 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 3.7878 -1.4852 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 3.7878 -1.4852 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 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 2 0 0 0 0 | + | 11 12 2 0 0 0 0 |
| − | 12 13 1 0 0 0 0 | + | 12 13 1 0 0 0 0 |
| − | 13 14 2 0 0 0 0 | + | 13 14 2 0 0 0 0 |
| − | 14 15 1 0 0 0 0 | + | 14 15 1 0 0 0 0 |
| − | 15 16 2 0 0 0 0 | + | 15 16 2 0 0 0 0 |
| − | 16 11 1 0 0 0 0 | + | 16 11 1 0 0 0 0 |
| − | 9 17 1 0 0 0 0 | + | 9 17 1 0 0 0 0 |
| − | 7 18 2 0 0 0 0 | + | 7 18 2 0 0 0 0 |
| − | 16 19 1 0 0 0 0 | + | 16 19 1 0 0 0 0 |
| − | 19 17 1 0 0 0 0 | + | 19 17 1 0 0 0 0 |
| − | 6 20 1 0 0 0 0 | + | 6 20 1 0 0 0 0 |
| − | 20 21 1 0 0 0 0 | + | 20 21 1 0 0 0 0 |
| − | 21 22 2 0 0 0 0 | + | 21 22 2 0 0 0 0 |
| − | 22 23 1 0 0 0 0 | + | 22 23 1 0 0 0 0 |
| − | 22 24 1 0 0 0 0 | + | 22 24 1 0 0 0 0 |
| − | 1 25 1 0 0 0 0 | + | 1 25 1 0 0 0 0 |
| − | 8 26 1 0 0 0 0 | + | 8 26 1 0 0 0 0 |
| − | 13 27 1 0 0 0 0 | + | 13 27 1 0 0 0 0 |
| − | 27 28 1 0 0 0 0 | + | 27 28 1 0 0 0 0 |
| − | 14 29 1 0 0 0 0 | + | 14 29 1 0 0 0 0 |
| − | 29 30 1 0 0 0 0 | + | 29 30 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 29 30 | + | M SAL 2 2 29 30 |
| − | M SBL 2 1 32 | + | M SBL 2 1 32 |
| − | M SMT 2 OCH3 | + | M SMT 2 OCH3 |
| − | M SVB 2 32 2.0247 -1.6914 | + | M SVB 2 32 2.0247 -1.6914 |
| − | M STY 1 1 SUP | + | M STY 1 1 SUP |
| − | M SLB 1 1 1 | + | M SLB 1 1 1 |
| − | M SAL 1 2 27 28 | + | M SAL 1 2 27 28 |
| − | M SBL 1 1 30 | + | M SBL 1 1 30 |
| − | M SMT 1 OCH3 | + | M SMT 1 OCH3 |
| − | M SVB 1 30 0.7756 -2.0001 | + | M SVB 1 30 0.7756 -2.0001 |
| − | S SKP 8 | + | S SKP 8 |
| − | ID FLIFHXNI0001 | + | ID FLIFHXNI0001 |
| − | KNApSAcK_ID C00009980 | + | KNApSAcK_ID C00009980 |
| − | NAME cis-12a-Hydroxyrot-2'-enonic acid | + | NAME cis-12a-Hydroxyrot-2'-enonic acid |
| − | CAS_RN 82784-44-9 | + | CAS_RN 82784-44-9 |
| − | FORMULA C23H24O7 | + | FORMULA C23H24O7 |
| − | EXACTMASS 412.152203122 | + | EXACTMASS 412.152203122 |
| − | AVERAGEMASS 412.43246 | + | AVERAGEMASS 412.43246 |
| − | SMILES c(c(O)4)cc(c(c4CC=C(C)C)3)C(=O)C(C2O3)(O)c(c1)c(OC2)cc(c1OC)OC | + | SMILES c(c(O)4)cc(c(c4CC=C(C)C)3)C(=O)C(C2O3)(O)c(c1)c(OC2)cc(c1OC)OC |
M END | M END | ||
| − | |||
Latest revision as of 09:00, 14 March 2009
Copyright: ARM project http://www.metabolome.jp/
30 33 0 0 0 0 0 0 0 0999 V2000
-2.1831 0.1650 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1831 -0.4773 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6268 -0.7985 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0705 -0.4773 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0705 0.1650 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6268 0.4862 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5142 -0.7985 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0421 -0.4773 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0
0.0421 0.1650 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0
-0.5142 0.4862 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.5982 -0.7984 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5982 -1.4852 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1930 -1.8286 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7878 -1.4852 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7878 -0.7984 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1930 -0.4550 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5982 0.4861 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5142 -1.4406 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.1994 0.1650 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.6268 1.1284 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1829 1.4494 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1829 2.0915 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7390 2.4126 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6268 2.4126 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7392 0.4861 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.0421 -1.1152 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.7756 -2.0001 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.4901 -2.4126 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7878 -1.4852 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3.7878 -1.4852 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 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 2 0 0 0 0
12 13 1 0 0 0 0
13 14 2 0 0 0 0
14 15 1 0 0 0 0
15 16 2 0 0 0 0
16 11 1 0 0 0 0
9 17 1 0 0 0 0
7 18 2 0 0 0 0
16 19 1 0 0 0 0
19 17 1 0 0 0 0
6 20 1 0 0 0 0
20 21 1 0 0 0 0
21 22 2 0 0 0 0
22 23 1 0 0 0 0
22 24 1 0 0 0 0
1 25 1 0 0 0 0
8 26 1 0 0 0 0
13 27 1 0 0 0 0
27 28 1 0 0 0 0
14 29 1 0 0 0 0
29 30 1 0 0 0 0
M STY 1 2 SUP
M SLB 1 2 2
M SAL 2 2 29 30
M SBL 2 1 32
M SMT 2 OCH3
M SVB 2 32 2.0247 -1.6914
M STY 1 1 SUP
M SLB 1 1 1
M SAL 1 2 27 28
M SBL 1 1 30
M SMT 1 OCH3
M SVB 1 30 0.7756 -2.0001
S SKP 8
ID FLIFHXNI0001
KNApSAcK_ID C00009980
NAME cis-12a-Hydroxyrot-2'-enonic acid
CAS_RN 82784-44-9
FORMULA C23H24O7
EXACTMASS 412.152203122
AVERAGEMASS 412.43246
SMILES c(c(O)4)cc(c(c4CC=C(C)C)3)C(=O)C(C2O3)(O)c(c1)c(OC2)cc(c1OC)OC
M END
