Mol:FLIBAENI0001
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 29 0 0 0 0 0 0 0 0999 V2000 | + | 27 29 0 0 0 0 0 0 0 0999 V2000 |
| − | -2.1831 1.8644 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -2.1831 1.8644 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -2.1831 1.2220 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -2.1831 1.2220 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -1.6268 0.9008 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -1.6268 0.9008 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -1.0705 1.2220 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -1.0705 1.2220 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -1.0705 1.8644 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -1.0705 1.8644 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -1.6268 2.1856 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -1.6268 2.1856 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -0.5142 0.9008 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -0.5142 0.9008 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 0.0421 1.2220 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 | + | 0.0421 1.2220 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 |
| − | 0.0421 1.8644 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 0.0421 1.8644 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -0.5142 2.1856 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | -0.5142 2.1856 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 0.5982 0.9010 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 0.5982 0.9010 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 0.5982 0.2142 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 0.5982 0.2142 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 1.1930 -0.1292 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 1.1930 -0.1292 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 1.7878 0.2142 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 1.7878 0.2142 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 1.7878 0.9010 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 1.7878 0.9010 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 1.1930 1.2444 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 1.1930 1.2444 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -2.7392 2.1854 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | -2.7392 2.1854 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -0.5142 0.2555 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | -0.5142 0.2555 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 1.1930 -0.8154 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 1.1930 -0.8154 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -1.6268 0.2587 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | -1.6268 0.2587 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 1.7872 -1.1584 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 1.7872 -1.1584 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 2.3820 1.2440 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | 2.3820 1.2440 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 1.7872 -1.8432 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 1.7872 -1.8432 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 2.3802 -2.1856 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 2.3802 -2.1856 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 1.1942 -2.1856 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 1.1942 -2.1856 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 2.7878 0.2142 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | 2.7878 0.2142 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 3.7878 0.2142 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 3.7878 0.2142 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 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 6 0 0 0 | + | 8 11 1 6 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 |
| − | 1 17 1 0 0 0 0 | + | 1 17 1 0 0 0 0 |
| − | 7 18 2 0 0 0 0 | + | 7 18 2 0 0 0 0 |
| − | 13 19 1 0 0 0 0 | + | 13 19 1 0 0 0 0 |
| − | 3 20 1 0 0 0 0 | + | 3 20 1 0 0 0 0 |
| − | 19 21 1 0 0 0 0 | + | 19 21 1 0 0 0 0 |
| − | 15 22 1 0 0 0 0 | + | 15 22 1 0 0 0 0 |
| − | 21 23 2 0 0 0 0 | + | 21 23 2 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 |
| − | 14 26 1 0 0 0 0 | + | 14 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 28 | + | M SBL 1 1 28 |
| − | M SMT 1 OCH3 | + | M SMT 1 OCH3 |
| − | M SVB 1 28 2.0247 0.0079 | + | M SVB 1 28 2.0247 0.0079 |
| − | S SKP 8 | + | S SKP 8 |
| − | ID FLIBAENI0001 | + | ID FLIBAENI0001 |
| − | KNApSAcK_ID C00009963 | + | KNApSAcK_ID C00009963 |
| − | NAME 3S-5,7,3'-Trihydroxy-4'-methoxy-5'-prenylisoflavanone | + | NAME 3S-5,7,3'-Trihydroxy-4'-methoxy-5'-prenylisoflavanone |
| − | CAS_RN 123828-67-1 | + | CAS_RN 123828-67-1 |
| − | FORMULA C21H22O6 | + | FORMULA C21H22O6 |
| − | EXACTMASS 370.141638436 | + | EXACTMASS 370.141638436 |
| − | AVERAGEMASS 370.39578 | + | AVERAGEMASS 370.39578 |
| − | SMILES COc(c(O)3)c(cc(c3)[C@H](C(=O)1)COc(c2)c1c(cc(O)2)O)CC=C(C)C | + | SMILES COc(c(O)3)c(cc(c3)[C@H](C(=O)1)COc(c2)c1c(cc(O)2)O)CC=C(C)C |
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 29 0 0 0 0 0 0 0 0999 V2000
-2.1831 1.8644 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1831 1.2220 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6268 0.9008 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0705 1.2220 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0705 1.8644 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6268 2.1856 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5142 0.9008 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0421 1.2220 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
0.0421 1.8644 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5142 2.1856 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.5982 0.9010 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5982 0.2142 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1930 -0.1292 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7878 0.2142 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7878 0.9010 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1930 1.2444 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7392 2.1854 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.5142 0.2555 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.1930 -0.8154 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6268 0.2587 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.7872 -1.1584 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3820 1.2440 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.7872 -1.8432 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3802 -2.1856 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1942 -2.1856 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7878 0.2142 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3.7878 0.2142 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 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 6 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
1 17 1 0 0 0 0
7 18 2 0 0 0 0
13 19 1 0 0 0 0
3 20 1 0 0 0 0
19 21 1 0 0 0 0
15 22 1 0 0 0 0
21 23 2 0 0 0 0
23 24 1 0 0 0 0
23 25 1 0 0 0 0
14 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 28
M SMT 1 OCH3
M SVB 1 28 2.0247 0.0079
S SKP 8
ID FLIBAENI0001
KNApSAcK_ID C00009963
NAME 3S-5,7,3'-Trihydroxy-4'-methoxy-5'-prenylisoflavanone
CAS_RN 123828-67-1
FORMULA C21H22O6
EXACTMASS 370.141638436
AVERAGEMASS 370.39578
SMILES COc(c(O)3)c(cc(c3)[C@H](C(=O)1)COc(c2)c1c(cc(O)2)O)CC=C(C)C
M END
