Mol:FLICALNS0002
From Metabolomics.JP
(Difference between revisions)
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| − | Copyright: ARM project http://www.metabolome.jp/ | + | Copyright: ARM project http://www.metabolome.jp/ |
| − | 22 24 0 0 0 0 0 0 0 0999 V2000 | + | 22 24 0 0 0 0 0 0 0 0999 V2000 |
| − | -2.1831 0.9739 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -2.1831 0.9739 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -2.1831 0.3315 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -2.1831 0.3315 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -1.6268 0.0104 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -1.6268 0.0104 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -1.0705 0.3315 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -1.0705 0.3315 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -1.0705 0.9739 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -1.0705 0.9739 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -1.6268 1.2951 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -1.6268 1.2951 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -0.5142 0.0104 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -0.5142 0.0104 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 0.0421 0.3315 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 | + | 0.0421 0.3315 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 |
| − | 0.0421 0.9739 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 0.0421 0.9739 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -0.5142 1.2951 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | -0.5142 1.2951 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 0.5982 0.0105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 0.5982 0.0105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 0.5982 -0.6763 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 0.5982 -0.6763 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 1.1930 -1.0197 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 1.1930 -1.0197 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 1.7878 -0.6763 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 1.7878 -0.6763 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 1.7878 0.0105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 1.7878 0.0105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 1.1930 0.3539 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 1.1930 0.3539 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -2.7392 1.2950 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | -2.7392 1.2950 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 0.0040 -1.0194 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | 0.0040 -1.0194 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -2.0632 -0.1502 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | -2.0632 -0.1502 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -1.3488 -0.5627 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -1.3488 -0.5627 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 2.6538 -1.1763 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | 2.6538 -1.1763 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 3.5199 -1.6763 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 3.5199 -1.6763 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 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 |
| − | 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 |
| − | 12 18 1 0 0 0 0 | + | 12 18 1 0 0 0 0 |
| − | 3 19 1 0 0 0 0 | + | 3 19 1 0 0 0 0 |
| − | 19 20 1 0 0 0 0 | + | 19 20 1 0 0 0 0 |
| − | 14 21 1 0 0 0 0 | + | 14 21 1 0 0 0 0 |
| − | 21 22 1 0 0 0 0 | + | 21 22 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 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 2.0247 -0.8826 | + | M SVB 2 23 2.0247 -0.8826 |
| − | 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 -2.0632 -0.1502 | + | M SVB 1 21 -2.0632 -0.1502 |
| − | S SKP 8 | + | S SKP 8 |
| − | ID FLICALNS0002 | + | ID FLICALNS0002 |
| − | KNApSAcK_ID C00009718 | + | KNApSAcK_ID C00009718 |
| − | NAME 5-Methoxyvestitol;7,2'-Dihydroxy-5,4'-dimethoxyisoflavan | + | NAME 5-Methoxyvestitol;7,2'-Dihydroxy-5,4'-dimethoxyisoflavan |
| − | CAS_RN 73354-16-2 | + | CAS_RN 73354-16-2 |
| − | FORMULA C17H18O5 | + | FORMULA C17H18O5 |
| − | EXACTMASS 302.115423686 | + | EXACTMASS 302.115423686 |
| − | AVERAGEMASS 302.32182 | + | AVERAGEMASS 302.32182 |
| − | SMILES COc(c3)cc(O)c(c3)C(C2)Cc(c(OC)1)c(O2)cc(O)c1 | + | SMILES COc(c3)cc(O)c(c3)C(C2)Cc(c(OC)1)c(O2)cc(O)c1 |
M END | M END | ||
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Latest revision as of 09:00, 14 March 2009
Copyright: ARM project http://www.metabolome.jp/
22 24 0 0 0 0 0 0 0 0999 V2000
-2.1831 0.9739 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1831 0.3315 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6268 0.0104 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0705 0.3315 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0705 0.9739 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6268 1.2951 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5142 0.0104 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0421 0.3315 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0
0.0421 0.9739 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5142 1.2951 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.5982 0.0105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5982 -0.6763 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1930 -1.0197 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7878 -0.6763 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7878 0.0105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1930 0.3539 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7392 1.2950 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.0040 -1.0194 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.0632 -0.1502 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.3488 -0.5627 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6538 -1.1763 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3.5199 -1.6763 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 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
1 2 1 0 0 0 0
1 17 1 0 0 0 0
12 18 1 0 0 0 0
3 19 1 0 0 0 0
19 20 1 0 0 0 0
14 21 1 0 0 0 0
21 22 1 0 0 0 0
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 2.0247 -0.8826
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 -2.0632 -0.1502
S SKP 8
ID FLICALNS0002
KNApSAcK_ID C00009718
NAME 5-Methoxyvestitol;7,2'-Dihydroxy-5,4'-dimethoxyisoflavan
CAS_RN 73354-16-2
FORMULA C17H18O5
EXACTMASS 302.115423686
AVERAGEMASS 302.32182
SMILES COc(c3)cc(O)c(c3)C(C2)Cc(c(OC)1)c(O2)cc(O)c1
M END
