Mol:FLIC3LNS0003
From Metabolomics.JP
(Difference between revisions)
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| − | Copyright: ARM project http://www.metabolome.jp/ | + | Copyright: ARM project http://www.metabolome.jp/ |
| − | 24 26 0 0 0 0 0 0 0 0999 V2000 | + | 24 26 0 0 0 0 0 0 0 0999 V2000 |
| − | -2.3301 0.6874 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -2.3301 0.6874 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -2.3301 0.0450 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -2.3301 0.0450 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -1.7738 -0.2762 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -1.7738 -0.2762 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -1.2175 0.0450 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -1.2175 0.0450 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -1.2175 0.6874 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -1.2175 0.6874 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -1.7738 1.0086 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -1.7738 1.0086 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -0.6612 -0.2762 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -0.6612 -0.2762 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -0.1049 0.0450 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 | + | -0.1049 0.0450 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 |
| − | -0.1049 0.6874 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -0.1049 0.6874 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -0.6612 1.0086 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | -0.6612 1.0086 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 0.4512 -0.2760 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 0.4512 -0.2760 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 0.4512 -0.9628 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 0.4512 -0.9628 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 1.0459 -1.3062 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 1.0459 -1.3062 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 1.6407 -0.9628 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 1.6407 -0.9628 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 1.6407 -0.2760 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 1.6407 -0.2760 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 1.0459 0.0674 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 1.0459 0.0674 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -2.9494 1.0449 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | -2.9494 1.0449 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 1.0459 0.7535 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | 1.0459 0.7535 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 2.5067 -1.4628 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | 2.5067 -1.4628 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 3.3727 -1.9628 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 3.3727 -1.9628 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 2.2349 0.0670 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | 2.2349 0.0670 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 2.9494 -0.3455 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 2.9494 -0.3455 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -1.4958 1.5816 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | -1.4958 1.5816 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -1.0593 2.4813 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -1.0593 2.4813 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 |
| − | 17 1 1 0 0 0 0 | + | 17 1 1 0 0 0 0 |
| − | 16 18 1 0 0 0 0 | + | 16 18 1 0 0 0 0 |
| − | 14 19 1 0 0 0 0 | + | 14 19 1 0 0 0 0 |
| − | 19 20 1 0 0 0 0 | + | 19 20 1 0 0 0 0 |
| − | 15 21 1 0 0 0 0 | + | 15 21 1 0 0 0 0 |
| − | 21 22 1 0 0 0 0 | + | 21 22 1 0 0 0 0 |
| − | 6 23 1 0 0 0 0 | + | 6 23 1 0 0 0 0 |
| − | 23 24 1 0 0 0 0 | + | 23 24 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 23 24 | + | M SAL 3 2 23 24 |
| − | M SBL 3 1 25 | + | M SBL 3 1 25 |
| − | M SMT 3 OCH3 | + | M SMT 3 OCH3 |
| − | M SVB 3 25 -1.4958 1.5816 | + | M SVB 3 25 -1.4958 1.5816 |
| − | M STY 1 2 SUP | + | M STY 1 2 SUP |
| − | M SLB 1 2 2 | + | M SLB 1 2 2 |
| − | M SAL 2 2 21 22 | + | M SAL 2 2 21 22 |
| − | M SBL 2 1 23 | + | M SBL 2 1 23 |
| − | M SMT 2 OCH3 | + | M SMT 2 OCH3 |
| − | M SVB 2 23 2.2349 0.067 | + | M SVB 2 23 2.2349 0.067 |
| − | M STY 1 1 SUP | + | M STY 1 1 SUP |
| − | M SLB 1 1 1 | + | M SLB 1 1 1 |
| − | M SAL 1 2 19 20 | + | M SAL 1 2 19 20 |
| − | M SBL 1 1 21 | + | M SBL 1 1 21 |
| − | M SMT 1 OCH3 | + | M SMT 1 OCH3 |
| − | M SVB 1 21 1.8777 -1.1691 | + | M SVB 1 21 1.8777 -1.1691 |
| − | S SKP 8 | + | S SKP 8 |
| − | ID FLIC3LNS0003 | + | ID FLIC3LNS0003 |
| − | KNApSAcK_ID C00010030 | + | KNApSAcK_ID C00010030 |
| − | NAME Isoduartin;(+-)-7,2'-Dihydroxy-8,3',4'-trimethoxyisoflavan | + | NAME Isoduartin;(+-)-7,2'-Dihydroxy-8,3',4'-trimethoxyisoflavan |
| − | CAS_RN 101153-40-6 | + | CAS_RN 101153-40-6 |
| − | FORMULA C18H20O6 | + | FORMULA C18H20O6 |
| − | EXACTMASS 332.125988372 | + | EXACTMASS 332.125988372 |
| − | AVERAGEMASS 332.3478 | + | AVERAGEMASS 332.3478 |
| − | SMILES c(c1O)(OC)c(OC)ccc1C(C3)Cc(c2O3)ccc(c2OC)O | + | SMILES c(c1O)(OC)c(OC)ccc1C(C3)Cc(c2O3)ccc(c2OC)O |
M END | M END | ||
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Latest revision as of 09:00, 14 March 2009
Copyright: ARM project http://www.metabolome.jp/
24 26 0 0 0 0 0 0 0 0999 V2000
-2.3301 0.6874 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3301 0.0450 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7738 -0.2762 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2175 0.0450 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2175 0.6874 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7738 1.0086 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6612 -0.2762 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1049 0.0450 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0
-0.1049 0.6874 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6612 1.0086 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.4512 -0.2760 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4512 -0.9628 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0459 -1.3062 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6407 -0.9628 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6407 -0.2760 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0459 0.0674 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9494 1.0449 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.0459 0.7535 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.5067 -1.4628 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3.3727 -1.9628 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2349 0.0670 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.9494 -0.3455 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4958 1.5816 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.0593 2.4813 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
17 1 1 0 0 0 0
16 18 1 0 0 0 0
14 19 1 0 0 0 0
19 20 1 0 0 0 0
15 21 1 0 0 0 0
21 22 1 0 0 0 0
6 23 1 0 0 0 0
23 24 1 0 0 0 0
M STY 1 3 SUP
M SLB 1 3 3
M SAL 3 2 23 24
M SBL 3 1 25
M SMT 3 OCH3
M SVB 3 25 -1.4958 1.5816
M STY 1 2 SUP
M SLB 1 2 2
M SAL 2 2 21 22
M SBL 2 1 23
M SMT 2 OCH3
M SVB 2 23 2.2349 0.067
M STY 1 1 SUP
M SLB 1 1 1
M SAL 1 2 19 20
M SBL 1 1 21
M SMT 1 OCH3
M SVB 1 21 1.8777 -1.1691
S SKP 8
ID FLIC3LNS0003
KNApSAcK_ID C00010030
NAME Isoduartin;(+-)-7,2'-Dihydroxy-8,3',4'-trimethoxyisoflavan
CAS_RN 101153-40-6
FORMULA C18H20O6
EXACTMASS 332.125988372
AVERAGEMASS 332.3478
SMILES c(c1O)(OC)c(OC)ccc1C(C3)Cc(c2O3)ccc(c2OC)O
M END
