Mol:FLIBHXNP0001
From Metabolomics.JP
(Difference between revisions)
| Line 1: | Line 1: | ||
| − | + | ||
| − | + | ||
| − | Copyright: ARM project http://www.metabolome.jp/ | + | Copyright: ARM project http://www.metabolome.jp/ |
| − | 28 31 0 0 0 0 0 0 0 0999 V2000 | + | 28 31 0 0 0 0 0 0 0 0999 V2000 |
| − | -2.5920 1.0678 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -2.5920 1.0678 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -2.5920 0.4254 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -2.5920 0.4254 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -2.0357 0.1042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -2.0357 0.1042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -1.4794 0.4254 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -1.4794 0.4254 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -1.4794 1.0678 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -1.4794 1.0678 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -2.0357 1.3890 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -2.0357 1.3890 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -0.9231 0.1042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -0.9231 0.1042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -0.3668 0.4254 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 | + | -0.3668 0.4254 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 |
| − | -0.3668 1.0678 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -0.3668 1.0678 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -0.9231 1.3890 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | -0.9231 1.3890 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 0.1893 0.1044 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 0.1893 0.1044 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 0.1893 -0.5824 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 0.1893 -0.5824 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 0.7841 -0.9258 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 0.7841 -0.9258 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 1.3789 -0.5824 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 1.3789 -0.5824 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 1.3789 0.1044 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 1.3789 0.1044 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 0.7841 0.4478 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 0.7841 0.4478 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -3.1481 1.3889 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | -3.1481 1.3889 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -0.9231 -0.5411 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | -0.9231 -0.5411 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 1.9731 -0.9255 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | 1.9731 -0.9255 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -2.0357 -0.5379 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | -2.0357 -0.5379 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 0.3265 0.8257 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | 0.3265 0.8257 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 2.5684 -0.5824 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 2.5684 -0.5824 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 2.5684 0.1044 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 2.5684 0.1044 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 1.9737 0.4478 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 1.9737 0.4478 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 3.1481 -0.2478 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 3.1481 -0.2478 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 2.5684 -1.3890 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 2.5684 -1.3890 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 1.0812 1.0318 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | 1.0812 1.0318 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 1.5346 1.9231 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 1.5346 1.9231 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 |
| − | 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 |
| − | 14 19 1 0 0 0 0 | + | 14 19 1 0 0 0 0 |
| − | 3 20 1 0 0 0 0 | + | 3 20 1 0 0 0 0 |
| − | 8 21 1 0 0 0 0 | + | 8 21 1 0 0 0 0 |
| − | 19 22 1 0 0 0 0 | + | 19 22 1 0 0 0 0 |
| − | 22 23 1 0 0 0 0 | + | 22 23 1 0 0 0 0 |
| − | 23 24 2 0 0 0 0 | + | 23 24 2 0 0 0 0 |
| − | 24 15 1 0 0 0 0 | + | 24 15 1 0 0 0 0 |
| − | 22 25 1 0 0 0 0 | + | 22 25 1 0 0 0 0 |
| − | 22 26 1 0 0 0 0 | + | 22 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 1 SUP | + | M STY 1 1 SUP |
| − | M SLB 1 1 1 | + | M SLB 1 1 1 |
| − | M SAL 1 2 27 28 | + | M SAL 1 2 27 28 |
| − | M SBL 1 1 30 | + | M SBL 1 1 30 |
| − | M SMT 1 OCH3 | + | M SMT 1 OCH3 |
| − | M SVB 1 30 1.0812 1.0318 | + | M SVB 1 30 1.0812 1.0318 |
| − | S SKP 8 | + | S SKP 8 |
| − | ID FLIBHXNP0001 | + | ID FLIBHXNP0001 |
| − | KNApSAcK_ID C00009973 | + | KNApSAcK_ID C00009973 |
| − | NAME Sophoronol;3,5,7-Trihydroxy-2'-methoxy-6'',6''-dimethylpyrano[2'',3'':4',3']isoflavanone | + | NAME Sophoronol;3,5,7-Trihydroxy-2'-methoxy-6'',6''-dimethylpyrano[2'',3'':4',3']isoflavanone |
| − | CAS_RN 62498-98-0 | + | CAS_RN 62498-98-0 |
| − | FORMULA C21H20O7 | + | FORMULA C21H20O7 |
| − | EXACTMASS 384.120902994 | + | EXACTMASS 384.120902994 |
| − | AVERAGEMASS 384.37929999999994 | + | AVERAGEMASS 384.37929999999994 |
| − | SMILES c(C(=O)2)(c1OCC2(O)c(c4)c(OC)c(c(c4)3)C=CC(C)(C)O3)c(cc(O)c1)O | + | SMILES c(C(=O)2)(c1OCC2(O)c(c4)c(OC)c(c(c4)3)C=CC(C)(C)O3)c(cc(O)c1)O |
M END | M END | ||
| − | |||
Latest revision as of 09:00, 14 March 2009
Copyright: ARM project http://www.metabolome.jp/
28 31 0 0 0 0 0 0 0 0999 V2000
-2.5920 1.0678 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5920 0.4254 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0357 0.1042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4794 0.4254 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4794 1.0678 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0357 1.3890 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9231 0.1042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3668 0.4254 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0
-0.3668 1.0678 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9231 1.3890 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.1893 0.1044 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1893 -0.5824 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7841 -0.9258 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3789 -0.5824 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3789 0.1044 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7841 0.4478 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1481 1.3889 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.9231 -0.5411 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.9731 -0.9255 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.0357 -0.5379 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.3265 0.8257 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.5684 -0.5824 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5684 0.1044 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9737 0.4478 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1481 -0.2478 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5684 -1.3890 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0812 1.0318 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.5346 1.9231 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
1 17 1 0 0 0 0
7 18 2 0 0 0 0
14 19 1 0 0 0 0
3 20 1 0 0 0 0
8 21 1 0 0 0 0
19 22 1 0 0 0 0
22 23 1 0 0 0 0
23 24 2 0 0 0 0
24 15 1 0 0 0 0
22 25 1 0 0 0 0
22 26 1 0 0 0 0
16 27 1 0 0 0 0
27 28 1 0 0 0 0
M STY 1 1 SUP
M SLB 1 1 1
M SAL 1 2 27 28
M SBL 1 1 30
M SMT 1 OCH3
M SVB 1 30 1.0812 1.0318
S SKP 8
ID FLIBHXNP0001
KNApSAcK_ID C00009973
NAME Sophoronol;3,5,7-Trihydroxy-2'-methoxy-6'',6''-dimethylpyrano[2'',3'':4',3']isoflavanone
CAS_RN 62498-98-0
FORMULA C21H20O7
EXACTMASS 384.120902994
AVERAGEMASS 384.37929999999994
SMILES c(C(=O)2)(c1OCC2(O)c(c4)c(OC)c(c(c4)3)C=CC(C)(C)O3)c(cc(O)c1)O
M END
