Mol:FLIAALNP0001
From Metabolomics.JP
(Difference between revisions)
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| − | Copyright: ARM project http://www.metabolome.jp/ | + | Copyright: ARM project http://www.metabolome.jp/ |
| − | 33 36 0 0 0 0 0 0 0 0999 V2000 | + | 33 36 0 0 0 0 0 0 0 0999 V2000 |
| − | -1.4110 1.7189 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -1.4110 1.7189 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -1.4110 1.0765 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -1.4110 1.0765 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -0.8547 0.7554 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -0.8547 0.7554 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -0.2984 1.0765 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -0.2984 1.0765 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -0.2984 1.7189 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -0.2984 1.7189 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -0.8547 2.0401 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -0.8547 2.0401 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 0.2579 0.7554 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 0.2579 0.7554 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 0.8142 1.0765 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 0.8142 1.0765 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 0.8142 1.7189 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 0.8142 1.7189 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 0.2579 2.0401 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | 0.2579 2.0401 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 1.3703 0.7555 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 1.3703 0.7555 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 1.3703 0.0687 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 1.3703 0.0687 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 1.9651 -0.2747 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 1.9651 -0.2747 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 2.5599 0.0687 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 2.5599 0.0687 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 2.5599 0.7555 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 2.5599 0.7555 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 1.9651 1.0989 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 1.9651 1.0989 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 0.2579 0.1132 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | 0.2579 0.1132 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 0.7761 -0.2744 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | 0.7761 -0.2744 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -1.9671 0.7555 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -1.9671 0.7555 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -1.9673 2.0401 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | -1.9673 2.0401 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -2.5236 1.7189 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -2.5236 1.7189 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -2.5236 1.0765 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -2.5236 1.0765 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -3.1547 1.5498 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -3.1547 1.5498 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -2.8788 2.3341 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -2.8788 2.3341 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 1.9651 -0.9615 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 1.9651 -0.9615 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 2.5599 -1.3049 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 2.5599 -1.3049 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 3.1547 -0.2747 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | 3.1547 -0.2747 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 2.5599 -1.9910 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 2.5599 -1.9910 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 3.1541 -2.3341 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 3.1541 -2.3341 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 1.9657 -2.3341 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 1.9657 -2.3341 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -0.8547 0.1132 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | -0.8547 0.1132 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 2.2622 1.6829 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | 2.2622 1.6829 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 2.9767 1.2704 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 2.9767 1.2704 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 |
| − | 12 18 1 0 0 0 0 | + | 12 18 1 0 0 0 0 |
| − | 2 19 1 0 0 0 0 | + | 2 19 1 0 0 0 0 |
| − | 1 20 1 0 0 0 0 | + | 1 20 1 0 0 0 0 |
| − | 20 21 1 0 0 0 0 | + | 20 21 1 0 0 0 0 |
| − | 21 22 1 0 0 0 0 | + | 21 22 1 0 0 0 0 |
| − | 22 19 2 0 0 0 0 | + | 22 19 2 0 0 0 0 |
| − | 21 23 1 0 0 0 0 | + | 21 23 1 0 0 0 0 |
| − | 21 24 1 0 0 0 0 | + | 21 24 1 0 0 0 0 |
| − | 13 25 1 0 0 0 0 | + | 13 25 1 0 0 0 0 |
| − | 25 26 1 0 0 0 0 | + | 25 26 1 0 0 0 0 |
| − | 27 14 1 0 0 0 0 | + | 27 14 1 0 0 0 0 |
| − | 26 28 2 0 0 0 0 | + | 26 28 2 0 0 0 0 |
| − | 28 29 1 0 0 0 0 | + | 28 29 1 0 0 0 0 |
| − | 28 30 1 0 0 0 0 | + | 28 30 1 0 0 0 0 |
| − | 3 31 1 0 0 0 0 | + | 3 31 1 0 0 0 0 |
| − | 16 32 1 0 0 0 0 | + | 16 32 1 0 0 0 0 |
| − | 32 33 1 0 0 0 0 | + | 32 33 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 32 33 | + | M SAL 1 2 32 33 |
| − | M SBL 1 1 35 | + | M SBL 1 1 35 |
| − | M SMT 1 OCH3 | + | M SMT 1 OCH3 |
| − | M SBV 1 35 -5.0285 4.7161 | + | M SBV 1 35 -5.0285 4.7161 |
| − | S SKP 8 | + | S SKP 8 |
| − | ID FLIAALNP0001 | + | ID FLIAALNP0001 |
| − | KNApSAcK_ID C00009448 | + | KNApSAcK_ID C00009448 |
| − | NAME Cajaisoflavone | + | NAME Cajaisoflavone |
| − | CAS_RN 72578-99-5 | + | CAS_RN 72578-99-5 |
| − | FORMULA C26H26O7 | + | FORMULA C26H26O7 |
| − | EXACTMASS 450.167853186 | + | EXACTMASS 450.167853186 |
| − | AVERAGEMASS 450.48043999999993 | + | AVERAGEMASS 450.48043999999993 |
| − | SMILES c(c32)c(c(c(c2C(=O)C(c(c(OC)4)c(O)c(CC=C(C)C)c(O)c4)=CO3)O)1)OC(C=C1)(C)C | + | SMILES c(c32)c(c(c(c2C(=O)C(c(c(OC)4)c(O)c(CC=C(C)C)c(O)c4)=CO3)O)1)OC(C=C1)(C)C |
M END | M END | ||
| − | |||
Latest revision as of 09:00, 14 March 2009
Copyright: ARM project http://www.metabolome.jp/
33 36 0 0 0 0 0 0 0 0999 V2000
-1.4110 1.7189 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4110 1.0765 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8547 0.7554 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2984 1.0765 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2984 1.7189 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8547 2.0401 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2579 0.7554 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8142 1.0765 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8142 1.7189 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2579 2.0401 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.3703 0.7555 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3703 0.0687 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9651 -0.2747 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5599 0.0687 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5599 0.7555 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9651 1.0989 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2579 0.1132 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.7761 -0.2744 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.9671 0.7555 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9673 2.0401 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.5236 1.7189 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5236 1.0765 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1547 1.5498 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8788 2.3341 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9651 -0.9615 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5599 -1.3049 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1547 -0.2747 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.5599 -1.9910 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1541 -2.3341 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9657 -2.3341 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8547 0.1132 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.2622 1.6829 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.9767 1.2704 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
12 18 1 0 0 0 0
2 19 1 0 0 0 0
1 20 1 0 0 0 0
20 21 1 0 0 0 0
21 22 1 0 0 0 0
22 19 2 0 0 0 0
21 23 1 0 0 0 0
21 24 1 0 0 0 0
13 25 1 0 0 0 0
25 26 1 0 0 0 0
27 14 1 0 0 0 0
26 28 2 0 0 0 0
28 29 1 0 0 0 0
28 30 1 0 0 0 0
3 31 1 0 0 0 0
16 32 1 0 0 0 0
32 33 1 0 0 0 0
M STY 1 1 SUP
M SLB 1 1 1
M SAL 1 2 32 33
M SBL 1 1 35
M SMT 1 OCH3
M SBV 1 35 -5.0285 4.7161
S SKP 8
ID FLIAALNP0001
KNApSAcK_ID C00009448
NAME Cajaisoflavone
CAS_RN 72578-99-5
FORMULA C26H26O7
EXACTMASS 450.167853186
AVERAGEMASS 450.48043999999993
SMILES c(c32)c(c(c(c2C(=O)C(c(c(OC)4)c(O)c(CC=C(C)C)c(O)c4)=CO3)O)1)OC(C=C1)(C)C
M END
