Mol:FLIC3LNS0004
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 |
| − | -2.1515 0.6528 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -2.1515 0.6528 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -2.1515 0.0105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -2.1515 0.0105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -1.5952 -0.3107 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -1.5952 -0.3107 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -1.0389 0.0105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -1.0389 0.0105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -1.0389 0.6528 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -1.0389 0.6528 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -1.5952 0.9740 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -1.5952 0.9740 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -0.4826 -0.3107 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -0.4826 -0.3107 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 0.0737 0.0105 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 | + | 0.0737 0.0105 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 |
| − | 0.0737 0.6528 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 0.0737 0.6528 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -0.4826 0.9740 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | -0.4826 0.9740 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 0.6298 -0.3106 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 0.6298 -0.3106 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 0.6298 -0.9974 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 0.6298 -0.9974 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 1.2246 -1.3408 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 1.2246 -1.3408 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 1.8194 -0.9974 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 1.8194 -0.9974 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 1.8194 -0.3106 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 1.8194 -0.3106 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 1.2246 0.0328 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 1.2246 0.0328 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -2.7708 1.0104 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | -2.7708 1.0104 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 1.2246 0.7189 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | 1.2246 0.7189 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -1.5952 1.6161 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | -1.5952 1.6161 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 2.4136 0.0325 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | 2.4136 0.0325 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 2.6854 -1.4974 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | 2.6854 -1.4974 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 3.5515 -1.9974 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 3.5515 -1.9974 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 |
| − | 6 19 1 0 0 0 0 | + | 6 19 1 0 0 0 0 |
| − | 15 20 1 0 0 0 0 | + | 15 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 1 SUP | + | M STY 1 1 SUP |
| − | M SLB 1 1 1 | + | M SLB 1 1 1 |
| − | M SAL 1 2 21 22 | + | M SAL 1 2 21 22 |
| − | M SBL 1 1 23 | + | M SBL 1 1 23 |
| − | M SMT 1 OCH3 | + | M SMT 1 OCH3 |
| − | M SVB 1 23 2.0563 -1.2036 | + | M SVB 1 23 2.0563 -1.2036 |
| − | S SKP 8 | + | S SKP 8 |
| − | ID FLIC3LNS0004 | + | ID FLIC3LNS0004 |
| − | KNApSAcK_ID C00010032 | + | KNApSAcK_ID C00010032 |
| − | NAME (3R)-3',8-Dihydroxyvestitol;(3R)-7,8,2',3'-Tetrahydroxy-4'-methoxyisoflavan | + | NAME (3R)-3',8-Dihydroxyvestitol;(3R)-7,8,2',3'-Tetrahydroxy-4'-methoxyisoflavan |
| − | CAS_RN 122587-87-5 | + | CAS_RN 122587-87-5 |
| − | FORMULA C16H16O6 | + | FORMULA C16H16O6 |
| − | EXACTMASS 304.094688244 | + | EXACTMASS 304.094688244 |
| − | AVERAGEMASS 304.29463999999996 | + | AVERAGEMASS 304.29463999999996 |
| − | SMILES COc(c3)c(O)c(O)c(c3)C(C2)Cc(c1)c(O2)c(O)c(O)c1 | + | SMILES COc(c3)c(O)c(O)c(c3)C(C2)Cc(c1)c(O2)c(O)c(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
-2.1515 0.6528 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1515 0.0105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5952 -0.3107 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0389 0.0105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0389 0.6528 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5952 0.9740 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4826 -0.3107 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0737 0.0105 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0
0.0737 0.6528 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4826 0.9740 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.6298 -0.3106 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6298 -0.9974 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2246 -1.3408 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8194 -0.9974 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8194 -0.3106 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2246 0.0328 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7708 1.0104 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.2246 0.7189 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.5952 1.6161 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.4136 0.0325 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.6854 -1.4974 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3.5515 -1.9974 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
6 19 1 0 0 0 0
15 20 1 0 0 0 0
14 21 1 0 0 0 0
21 22 1 0 0 0 0
M STY 1 1 SUP
M SLB 1 1 1
M SAL 1 2 21 22
M SBL 1 1 23
M SMT 1 OCH3
M SVB 1 23 2.0563 -1.2036
S SKP 8
ID FLIC3LNS0004
KNApSAcK_ID C00010032
NAME (3R)-3',8-Dihydroxyvestitol;(3R)-7,8,2',3'-Tetrahydroxy-4'-methoxyisoflavan
CAS_RN 122587-87-5
FORMULA C16H16O6
EXACTMASS 304.094688244
AVERAGEMASS 304.29463999999996
SMILES COc(c3)c(O)c(O)c(c3)C(C2)Cc(c1)c(O2)c(O)c(O)c1
M END
