Mol:FLIAECNS0002
From Metabolomics.JP
(Difference between revisions)
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| − | 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 |
| − | -1.9253 1.1282 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -1.9253 1.1282 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -1.9253 0.4859 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -1.9253 0.4859 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -1.3690 0.1647 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -1.3690 0.1647 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -0.8127 0.4859 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -0.8127 0.4859 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -0.8127 1.1282 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -0.8127 1.1282 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -1.3690 1.4494 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -1.3690 1.4494 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -0.2564 0.1647 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -0.2564 0.1647 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 0.2999 0.4859 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 0.2999 0.4859 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 0.2999 1.1282 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 0.2999 1.1282 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -0.2564 1.4494 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | -0.2564 1.4494 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 0.8560 0.1648 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 0.8560 0.1648 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 0.8560 -0.5220 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 0.8560 -0.5220 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 1.4508 -0.8654 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 1.4508 -0.8654 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 2.0456 -0.5220 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 2.0456 -0.5220 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 2.0456 0.1648 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 2.0456 0.1648 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 1.4508 0.5082 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 1.4508 0.5082 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -0.2564 -0.4774 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | -0.2564 -0.4774 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -1.3690 -0.4774 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | -1.3690 -0.4774 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -2.4814 1.4493 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | -2.4814 1.4493 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 2.6398 -0.8650 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | 2.6398 -0.8650 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -2.6398 0.5773 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | -2.6398 0.5773 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -1.9253 0.1648 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -1.9253 0.1648 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 1.0334 -1.0369 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | 1.0334 -1.0369 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 1.7479 -1.4494 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 1.7479 -1.4494 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 |
| − | 14 20 1 0 0 0 0 | + | 14 20 1 0 0 0 0 |
| − | 2 21 1 0 0 0 0 | + | 2 21 1 0 0 0 0 |
| − | 21 22 1 0 0 0 0 | + | 21 22 1 0 0 0 0 |
| − | 13 23 1 0 0 0 0 | + | 13 23 1 0 0 0 0 |
| − | 23 24 1 0 0 0 0 | + | 23 24 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 SBV 1 23 -6.5544 3.6328 | + | M SBV 1 23 -6.5544 3.6328 |
| − | 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 SBV 2 25 -6.2573 3.3698 | + | M SBV 2 25 -6.2573 3.3698 |
| − | S SKP 8 | + | S SKP 8 |
| − | ID FLIAECNS0002 | + | ID FLIAECNS0002 |
| − | KNApSAcK_ID C00009474 | + | KNApSAcK_ID C00009474 |
| − | NAME Iristectorigenin B;5,7,4'-Trihydroxy-6,3'-dimethoxyisoflavone | + | NAME Iristectorigenin B;5,7,4'-Trihydroxy-6,3'-dimethoxyisoflavone |
| − | CAS_RN 39012-01-6 | + | CAS_RN 39012-01-6 |
| − | FORMULA C17H14O7 | + | FORMULA C17H14O7 |
| − | EXACTMASS 330.073952802 | + | EXACTMASS 330.073952802 |
| − | AVERAGEMASS 330.28886 | + | AVERAGEMASS 330.28886 |
| − | SMILES COc(c(O)3)cc(cc3)C(=C2)C(=O)c(c(O)1)c(O2)cc(O)c(OC)1 | + | SMILES COc(c(O)3)cc(cc3)C(=C2)C(=O)c(c(O)1)c(O2)cc(O)c(OC)1 |
M END | M END | ||
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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
-1.9253 1.1282 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9253 0.4859 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3690 0.1647 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8127 0.4859 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8127 1.1282 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3690 1.4494 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2564 0.1647 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2999 0.4859 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2999 1.1282 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2564 1.4494 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.8560 0.1648 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8560 -0.5220 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4508 -0.8654 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0456 -0.5220 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0456 0.1648 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4508 0.5082 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2564 -0.4774 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.3690 -0.4774 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.4814 1.4493 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.6398 -0.8650 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.6398 0.5773 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.9253 0.1648 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0334 -1.0369 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.7479 -1.4494 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
14 20 1 0 0 0 0
2 21 1 0 0 0 0
21 22 1 0 0 0 0
13 23 1 0 0 0 0
23 24 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 SBV 1 23 -6.5544 3.6328
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 SBV 2 25 -6.2573 3.3698
S SKP 8
ID FLIAECNS0002
KNApSAcK_ID C00009474
NAME Iristectorigenin B;5,7,4'-Trihydroxy-6,3'-dimethoxyisoflavone
CAS_RN 39012-01-6
FORMULA C17H14O7
EXACTMASS 330.073952802
AVERAGEMASS 330.28886
SMILES COc(c(O)3)cc(cc3)C(=C2)C(=O)c(c(O)1)c(O2)cc(O)c(OC)1
M END
