Mol:FLIBALNI0009
From Metabolomics.JP
(Difference between revisions)
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| − | Copyright: ARM project http://www.metabolome.jp/ | + | Copyright: ARM project http://www.metabolome.jp/ |
| − | 28 30 0 0 0 0 0 0 0 0999 V2000 | + | 28 30 0 0 0 0 0 0 0 0999 V2000 |
| − | -2.1039 1.2020 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -2.1039 1.2020 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -2.1039 0.5597 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -2.1039 0.5597 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -1.5476 0.2385 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -1.5476 0.2385 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -0.9913 0.5597 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -0.9913 0.5597 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -0.9913 1.2020 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -0.9913 1.2020 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -1.5476 1.5232 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -1.5476 1.5232 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -0.4350 0.2385 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -0.4350 0.2385 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 0.1213 0.5597 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 | + | 0.1213 0.5597 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 |
| − | 0.1213 1.2020 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 0.1213 1.2020 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -0.4350 1.5232 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | -0.4350 1.5232 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 0.6774 0.2386 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 0.6774 0.2386 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 0.6774 -0.4482 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 0.6774 -0.4482 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 1.2722 -0.7916 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 1.2722 -0.7916 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 1.8670 -0.4482 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 1.8670 -0.4482 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 1.8670 0.2386 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 1.8670 0.2386 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 1.2722 0.5820 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 1.2722 0.5820 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -0.4350 -0.4069 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | -0.4350 -0.4069 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 2.4612 -0.7913 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | 2.4612 -0.7913 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 1.2722 -1.4777 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 1.2722 -1.4777 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -1.5476 -0.4036 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | -1.5476 -0.4036 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 0.6780 -1.8208 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 0.6780 -1.8208 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 1.8664 -1.8208 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 1.8664 -1.8208 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 1.8652 -1.1353 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 1.8652 -1.1353 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 2.4441 -1.4696 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 2.4441 -1.4696 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -2.4612 1.8208 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | -2.4612 1.8208 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -2.9612 2.6868 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -2.9612 2.6868 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 1.5693 1.1660 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | 1.5693 1.1660 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 2.2837 0.7535 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 2.2837 0.7535 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 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 |
| − | 7 17 2 0 0 0 0 | + | 7 17 2 0 0 0 0 |
| − | 14 18 1 0 0 0 0 | + | 14 18 1 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 |
| − | 19 22 1 0 0 0 0 | + | 19 22 1 0 0 0 0 |
| − | 19 23 1 0 0 0 0 | + | 19 23 1 0 0 0 0 |
| − | 23 24 2 0 0 0 0 | + | 23 24 2 0 0 0 0 |
| − | 1 25 1 0 0 0 0 | + | 1 25 1 0 0 0 0 |
| − | 25 26 1 0 0 0 0 | + | 25 26 1 0 0 0 0 |
| − | 16 27 1 0 0 0 0 | + | 16 27 1 0 0 0 0 |
| − | 27 28 1 0 0 0 0 | + | 27 28 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 27 28 | + | M SAL 2 2 27 28 |
| − | M SBL 2 1 29 | + | M SBL 2 1 29 |
| − | M SMT 2 OCH3 | + | M SMT 2 OCH3 |
| − | M SVB 2 29 1.5693 1.166 | + | M SVB 2 29 1.5693 1.166 |
| − | M STY 1 1 SUP | + | M STY 1 1 SUP |
| − | M SLB 1 1 1 | + | M SLB 1 1 1 |
| − | M SAL 1 2 25 26 | + | M SAL 1 2 25 26 |
| − | M SBL 1 1 27 | + | M SBL 1 1 27 |
| − | M SMT 1 OCH3 | + | M SMT 1 OCH3 |
| − | M SVB 1 27 -2.4612 1.8208 | + | M SVB 1 27 -2.4612 1.8208 |
| − | S SKP 8 | + | S SKP 8 |
| − | ID FLIBALNI0009 | + | ID FLIBALNI0009 |
| − | KNApSAcK_ID C00009962 | + | KNApSAcK_ID C00009962 |
| − | NAME Echinoisosophoranone;5,4'-Dihydroxy-7,2'-dimethoxy-5'-(1''',1'''-dimethylallyl)isoflavanone | + | NAME Echinoisosophoranone;5,4'-Dihydroxy-7,2'-dimethoxy-5'-(1''',1'''-dimethylallyl)isoflavanone |
| − | CAS_RN 125300-48-3 | + | CAS_RN 125300-48-3 |
| − | FORMULA C22H24O6 | + | FORMULA C22H24O6 |
| − | EXACTMASS 384.1572885 | + | EXACTMASS 384.1572885 |
| − | AVERAGEMASS 384.42236 | + | AVERAGEMASS 384.42236 |
| − | SMILES O(c(c(C(C2=O)COc(c3)c2c(cc3OC)O)1)cc(O)c(c1)C(C=C)(C)C)C | + | SMILES O(c(c(C(C2=O)COc(c3)c2c(cc3OC)O)1)cc(O)c(c1)C(C=C)(C)C)C |
M END | M END | ||
| − | |||
Latest revision as of 09:00, 14 March 2009
Copyright: ARM project http://www.metabolome.jp/
28 30 0 0 0 0 0 0 0 0999 V2000
-2.1039 1.2020 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1039 0.5597 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5476 0.2385 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9913 0.5597 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9913 1.2020 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5476 1.5232 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4350 0.2385 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1213 0.5597 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0
0.1213 1.2020 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4350 1.5232 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.6774 0.2386 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6774 -0.4482 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2722 -0.7916 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8670 -0.4482 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8670 0.2386 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2722 0.5820 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4350 -0.4069 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.4612 -0.7913 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.2722 -1.4777 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5476 -0.4036 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.6780 -1.8208 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8664 -1.8208 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8652 -1.1353 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4441 -1.4696 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4612 1.8208 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.9612 2.6868 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5693 1.1660 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.2837 0.7535 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 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
7 17 2 0 0 0 0
14 18 1 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
19 22 1 0 0 0 0
19 23 1 0 0 0 0
23 24 2 0 0 0 0
1 25 1 0 0 0 0
25 26 1 0 0 0 0
16 27 1 0 0 0 0
27 28 1 0 0 0 0
M STY 1 2 SUP
M SLB 1 2 2
M SAL 2 2 27 28
M SBL 2 1 29
M SMT 2 OCH3
M SVB 2 29 1.5693 1.166
M STY 1 1 SUP
M SLB 1 1 1
M SAL 1 2 25 26
M SBL 1 1 27
M SMT 1 OCH3
M SVB 1 27 -2.4612 1.8208
S SKP 8
ID FLIBALNI0009
KNApSAcK_ID C00009962
NAME Echinoisosophoranone;5,4'-Dihydroxy-7,2'-dimethoxy-5'-(1''',1'''-dimethylallyl)isoflavanone
CAS_RN 125300-48-3
FORMULA C22H24O6
EXACTMASS 384.1572885
AVERAGEMASS 384.42236
SMILES O(c(c(C(C2=O)COc(c3)c2c(cc3OC)O)1)cc(O)c(c1)C(C=C)(C)C)C
M END
