Mol:FLIAECNS0001
From Metabolomics.JP
(Difference between revisions)
| Line 1: | Line 1: | ||
| − | + | ||
| − | + | ||
| − | 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 |
| − | -2.1039 1.1793 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -2.1039 1.1793 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -2.1039 0.5369 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -2.1039 0.5369 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -1.5476 0.2157 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -1.5476 0.2157 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -0.9913 0.5369 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -0.9913 0.5369 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -0.9913 1.1793 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -0.9913 1.1793 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -1.5476 1.5005 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -1.5476 1.5005 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -0.4350 0.2157 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -0.4350 0.2157 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 0.1213 0.5369 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 0.1213 0.5369 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 0.1213 1.1793 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 0.1213 1.1793 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -0.4350 1.5005 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | -0.4350 1.5005 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 0.6774 0.2159 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 0.6774 0.2159 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 0.6774 -0.4709 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 0.6774 -0.4709 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 1.2722 -0.8143 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 1.2722 -0.8143 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 1.8670 -0.4709 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 1.8670 -0.4709 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 1.8670 0.2159 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 1.8670 0.2159 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 1.2722 0.5593 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 1.2722 0.5593 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -0.4350 -0.4264 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | -0.4350 -0.4264 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -1.5476 -0.4264 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | -1.5476 -0.4264 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -2.6600 1.5003 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | -2.6600 1.5003 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 1.2722 -1.5005 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | 1.2722 -1.5005 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 2.7330 -0.9709 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | 2.7330 -0.9709 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 3.5991 -1.4709 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 3.5991 -1.4709 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -2.7917 0.7511 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | -2.7917 0.7511 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -2.1595 0.2209 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -2.1595 0.2209 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 2 0 0 0 0 | + | 8 9 2 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 |
| − | 7 17 2 0 0 0 0 | + | 7 17 2 0 0 0 0 |
| − | 3 18 1 0 0 0 0 | + | 3 18 1 0 0 0 0 |
| − | 1 19 1 0 0 0 0 | + | 1 19 1 0 0 0 0 |
| − | 13 20 1 0 0 0 0 | + | 13 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 |
| − | 2 23 1 0 0 0 0 | + | 2 23 1 0 0 0 0 |
| − | 23 24 1 0 0 0 0 | + | 23 24 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 23 24 | + | M SAL 2 2 23 24 |
| − | M SBL 2 1 25 | + | M SBL 2 1 25 |
| − | M SMT 2 OCH3 | + | M SMT 2 OCH3 |
| − | M SVB 2 25 -2.8184 0.6284 | + | M SVB 2 25 -2.8184 0.6284 |
| − | 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 2.1039 -0.6772 | + | M SVB 1 23 2.1039 -0.6772 |
| − | S SKP 8 | + | S SKP 8 |
| − | ID FLIAECNS0001 | + | ID FLIAECNS0001 |
| − | KNApSAcK_ID C00009473 | + | KNApSAcK_ID C00009473 |
| − | NAME Iristectorigenin A;5,7,3'-Trihydroxy-6,4'-dimethoxyisoflavone | + | NAME Iristectorigenin A;5,7,3'-Trihydroxy-6,4'-dimethoxyisoflavone |
| − | CAS_RN 37744-62-0 | + | CAS_RN 37744-62-0 |
| − | FORMULA C17H14O7 | + | FORMULA C17H14O7 |
| − | EXACTMASS 330.073952802 | + | EXACTMASS 330.073952802 |
| − | AVERAGEMASS 330.28886 | + | AVERAGEMASS 330.28886 |
| − | SMILES COc(c3)c(O)cc(c3)C(=C2)C(=O)c(c(O)1)c(O2)cc(O)c(OC)1 | + | SMILES COc(c3)c(O)cc(c3)C(=C2)C(=O)c(c(O)1)c(O2)cc(O)c(OC)1 |
M END | M END | ||
| − | |||
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
-2.1039 1.1793 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1039 0.5369 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5476 0.2157 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9913 0.5369 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9913 1.1793 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5476 1.5005 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4350 0.2157 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1213 0.5369 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1213 1.1793 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4350 1.5005 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.6774 0.2159 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6774 -0.4709 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2722 -0.8143 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8670 -0.4709 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8670 0.2159 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2722 0.5593 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4350 -0.4264 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.5476 -0.4264 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.6600 1.5003 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.2722 -1.5005 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.7330 -0.9709 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3.5991 -1.4709 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7917 0.7511 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.1595 0.2209 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 2 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
7 17 2 0 0 0 0
3 18 1 0 0 0 0
1 19 1 0 0 0 0
13 20 1 0 0 0 0
14 21 1 0 0 0 0
21 22 1 0 0 0 0
2 23 1 0 0 0 0
23 24 1 0 0 0 0
M STY 1 2 SUP
M SLB 1 2 2
M SAL 2 2 23 24
M SBL 2 1 25
M SMT 2 OCH3
M SVB 2 25 -2.8184 0.6284
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 2.1039 -0.6772
S SKP 8
ID FLIAECNS0001
KNApSAcK_ID C00009473
NAME Iristectorigenin A;5,7,3'-Trihydroxy-6,4'-dimethoxyisoflavone
CAS_RN 37744-62-0
FORMULA C17H14O7
EXACTMASS 330.073952802
AVERAGEMASS 330.28886
SMILES COc(c3)c(O)cc(c3)C(=C2)C(=O)c(c(O)1)c(O2)cc(O)c(OC)1
M END
