Mol:FLIECCNS0001
From Metabolomics.JP
(Difference between revisions)
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| − | Copyright: ARM project http://www.metabolome.jp/ | + | Copyright: ARM project http://www.metabolome.jp/ |
| − | 23 26 0 0 0 0 0 0 0 0999 V2000 | + | 23 26 0 0 0 0 0 0 0 0999 V2000 |
| − | -1.5692 0.9480 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -1.5692 0.9480 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -1.5692 0.3701 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -1.5692 0.3701 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -1.0688 0.0812 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -1.0688 0.0812 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -0.5684 0.3701 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -0.5684 0.3701 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -0.5684 0.9480 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -0.5684 0.9480 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -1.0688 1.2369 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -1.0688 1.2369 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -0.0679 0.0812 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -0.0679 0.0812 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 0.4325 0.3701 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 0.4325 0.3701 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 0.4325 0.9480 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 0.4325 0.9480 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -0.0679 1.2369 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | -0.0679 1.2369 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 0.0522 -0.4841 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | 0.0522 -0.4841 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 0.6269 -0.5445 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 0.6269 -0.5445 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 0.8620 -0.0165 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 0.8620 -0.0165 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 0.9666 -1.0120 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 0.9666 -1.0120 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 1.5413 -0.9516 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 1.5413 -0.9516 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 1.7764 -0.4236 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 1.7764 -0.4236 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 1.4367 0.0439 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 1.4367 0.0439 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 1.9708 -1.3382 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | 1.9708 -1.3382 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 2.3507 -0.3633 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | 2.3507 -0.3633 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -1.0688 -0.4963 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | -1.0688 -0.4963 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 0.8181 1.1706 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | 0.8181 1.1706 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -1.5257 1.3382 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | -1.5257 1.3382 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -2.3507 1.3382 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -2.3507 1.3382 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 2 0 0 0 0 | + | 7 8 2 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 |
| − | 7 11 1 0 0 0 0 | + | 7 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 8 1 0 0 0 0 | + | 13 8 1 0 0 0 0 |
| − | 12 14 1 0 0 0 0 | + | 12 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 17 2 0 0 0 0 | + | 16 17 2 0 0 0 0 |
| − | 17 13 1 0 0 0 0 | + | 17 13 1 0 0 0 0 |
| − | 15 18 1 0 0 0 0 | + | 15 18 1 0 0 0 0 |
| − | 16 19 1 0 0 0 0 | + | 16 19 1 0 0 0 0 |
| − | 3 20 1 0 0 0 0 | + | 3 20 1 0 0 0 0 |
| − | 9 21 2 0 0 0 0 | + | 9 21 2 0 0 0 0 |
| − | 1 22 1 0 0 0 0 | + | 1 22 1 0 0 0 0 |
| − | 22 23 1 0 0 0 0 | + | 22 23 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 22 23 | + | M SAL 1 2 22 23 |
| − | M SBL 1 1 25 | + | M SBL 1 1 25 |
| − | M SMT 1 ^OCH3 | + | M SMT 1 ^OCH3 |
| − | M SBV 1 25 -7.0800 6.0613 | + | M SBV 1 25 -7.0800 6.0613 |
| − | S SKP 8 | + | S SKP 8 |
| − | ID FLIECCNS0001 | + | ID FLIECCNS0001 |
| − | KNApSAcK_ID C00002585 | + | KNApSAcK_ID C00002585 |
| − | NAME Wedelolactone;1,8,9-Trihydroxy-3-methoxycoumestan;5,11,12-Trihydroxy-7-methoxycoumestan | + | NAME Wedelolactone;1,8,9-Trihydroxy-3-methoxycoumestan;5,11,12-Trihydroxy-7-methoxycoumestan |
| − | CAS_RN 524-12-9 | + | CAS_RN 524-12-9 |
| − | FORMULA C16H10O7 | + | FORMULA C16H10O7 |
| − | EXACTMASS 314.042652674 | + | EXACTMASS 314.042652674 |
| − | AVERAGEMASS 314.2464 | + | AVERAGEMASS 314.2464 |
| − | SMILES COc(c4)cc(O3)c(c(O)4)c(o1)c(C(=O)3)c(c2)c(cc(O)c(O)2)1 | + | SMILES COc(c4)cc(O3)c(c(O)4)c(o1)c(C(=O)3)c(c2)c(cc(O)c(O)2)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/
23 26 0 0 0 0 0 0 0 0999 V2000
-1.5692 0.9480 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5692 0.3701 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0688 0.0812 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5684 0.3701 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5684 0.9480 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0688 1.2369 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0679 0.0812 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4325 0.3701 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4325 0.9480 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0679 1.2369 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.0522 -0.4841 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.6269 -0.5445 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8620 -0.0165 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9666 -1.0120 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5413 -0.9516 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7764 -0.4236 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4367 0.0439 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9708 -1.3382 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.3507 -0.3633 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.0688 -0.4963 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.8181 1.1706 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.5257 1.3382 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.3507 1.3382 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 2 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
7 11 1 0 0 0 0
11 12 1 0 0 0 0
12 13 2 0 0 0 0
13 8 1 0 0 0 0
12 14 1 0 0 0 0
14 15 2 0 0 0 0
15 16 1 0 0 0 0
16 17 2 0 0 0 0
17 13 1 0 0 0 0
15 18 1 0 0 0 0
16 19 1 0 0 0 0
3 20 1 0 0 0 0
9 21 2 0 0 0 0
1 22 1 0 0 0 0
22 23 1 0 0 0 0
M STY 1 1 SUP
M SLB 1 1 1
M SAL 1 2 22 23
M SBL 1 1 25
M SMT 1 ^OCH3
M SBV 1 25 -7.0800 6.0613
S SKP 8
ID FLIECCNS0001
KNApSAcK_ID C00002585
NAME Wedelolactone;1,8,9-Trihydroxy-3-methoxycoumestan;5,11,12-Trihydroxy-7-methoxycoumestan
CAS_RN 524-12-9
FORMULA C16H10O7
EXACTMASS 314.042652674
AVERAGEMASS 314.2464
SMILES COc(c4)cc(O3)c(c(O)4)c(o1)c(C(=O)3)c(c2)c(cc(O)c(O)2)1
M END
