Mol:FLIBHXNI0001
From Metabolomics.JP
(Difference between revisions)
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| − | Copyright: ARM project http://www.metabolome.jp/ | + | Copyright: ARM project http://www.metabolome.jp/ |
| − | 28 30 0 0 0 0 0 0 0 0999 V2000 | + | 28 30 0 0 0 0 0 0 0 0999 V2000 |
| − | -2.3258 1.1314 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -2.3258 1.1314 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -2.3258 0.4890 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -2.3258 0.4890 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -1.7695 0.1679 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -1.7695 0.1679 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -1.2132 0.4890 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -1.2132 0.4890 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -1.2132 1.1314 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -1.2132 1.1314 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -1.7695 1.4526 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -1.7695 1.4526 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -0.6569 0.1679 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -0.6569 0.1679 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -0.1006 0.4890 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 | + | -0.1006 0.4890 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 |
| − | -0.1006 1.1314 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -0.1006 1.1314 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -0.6569 1.4526 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | -0.6569 1.4526 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 0.4555 0.1680 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 0.4555 0.1680 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 0.4555 -0.5188 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 0.4555 -0.5188 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 1.0503 -0.8622 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 1.0503 -0.8622 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 1.6451 -0.5188 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 1.6451 -0.5188 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 1.6451 0.1680 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 1.6451 0.1680 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 1.0503 0.5114 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 1.0503 0.5114 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -0.6569 -0.4743 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | -0.6569 -0.4743 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -0.1387 -0.8619 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | -0.1387 -0.8619 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 0.4214 1.0110 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | 0.4214 1.0110 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -2.8819 1.4525 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | -2.8819 1.4525 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 2.2393 0.5110 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 2.2393 0.5110 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 2.8335 0.1680 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 2.8335 0.1680 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 2.2393 1.1972 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 2.2393 1.1972 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 2.8819 0.8820 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 2.8819 0.8820 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 2.8475 1.5483 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 2.8475 1.5483 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 1.0503 -1.5483 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | 1.0503 -1.5483 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 2.5111 -1.0188 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | 2.5111 -1.0188 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 3.3772 -1.5188 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 3.3772 -1.5188 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 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 |
| − | 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 |
| − | 8 19 1 0 0 0 0 | + | 8 19 1 0 0 0 0 |
| − | 1 20 1 0 0 0 0 | + | 1 20 1 0 0 0 0 |
| − | 15 21 1 0 0 0 0 | + | 15 21 1 0 0 0 0 |
| − | 21 22 1 0 0 0 0 | + | 21 22 1 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 |
| − | 23 25 2 0 0 0 0 | + | 23 25 2 0 0 0 0 |
| − | 13 26 1 0 0 0 0 | + | 13 26 1 0 0 0 0 |
| − | 14 27 1 0 0 0 0 | + | 14 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 29 | + | M SBL 1 1 29 |
| − | M SMT 1 OCH3 | + | M SMT 1 OCH3 |
| − | M SVB 1 29 1.8821 -0.7251 | + | M SVB 1 29 1.8821 -0.7251 |
| − | S SKP 8 | + | S SKP 8 |
| − | ID FLIBHXNI0001 | + | ID FLIBHXNI0001 |
| − | KNApSAcK_ID C00009552 | + | KNApSAcK_ID C00009552 |
| − | NAME Secundifloran | + | NAME Secundifloran |
| − | CAS_RN 63882-44-0 | + | CAS_RN 63882-44-0 |
| − | FORMULA C21H22O7 | + | FORMULA C21H22O7 |
| − | EXACTMASS 386.136553058 | + | EXACTMASS 386.136553058 |
| − | AVERAGEMASS 386.39518 | + | AVERAGEMASS 386.39518 |
| − | SMILES C=CC(C)(C)c(c1)c(c(c(c1C(O)(C2=O)COc(c3)c(ccc(O)3)2)O)O)OC | + | SMILES C=CC(C)(C)c(c1)c(c(c(c1C(O)(C2=O)COc(c3)c(ccc(O)3)2)O)O)OC |
M END | M END | ||
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Latest revision as of 09:00, 14 March 2009
Copyright: ARM project http://www.metabolome.jp/
28 30 0 0 0 0 0 0 0 0999 V2000
-2.3258 1.1314 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3258 0.4890 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7695 0.1679 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2132 0.4890 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2132 1.1314 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7695 1.4526 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6569 0.1679 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1006 0.4890 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0
-0.1006 1.1314 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6569 1.4526 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.4555 0.1680 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4555 -0.5188 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0503 -0.8622 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6451 -0.5188 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6451 0.1680 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0503 0.5114 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6569 -0.4743 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.1387 -0.8619 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.4214 1.0110 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.8819 1.4525 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.2393 0.5110 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8335 0.1680 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2393 1.1972 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8819 0.8820 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8475 1.5483 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0503 -1.5483 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.5111 -1.0188 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3.3772 -1.5188 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 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
7 17 2 0 0 0 0
12 18 1 0 0 0 0
8 19 1 0 0 0 0
1 20 1 0 0 0 0
15 21 1 0 0 0 0
21 22 1 0 0 0 0
21 23 1 0 0 0 0
21 24 1 0 0 0 0
23 25 2 0 0 0 0
13 26 1 0 0 0 0
14 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 29
M SMT 1 OCH3
M SVB 1 29 1.8821 -0.7251
S SKP 8
ID FLIBHXNI0001
KNApSAcK_ID C00009552
NAME Secundifloran
CAS_RN 63882-44-0
FORMULA C21H22O7
EXACTMASS 386.136553058
AVERAGEMASS 386.39518
SMILES C=CC(C)(C)c(c1)c(c(c(c1C(O)(C2=O)COc(c3)c(ccc(O)3)2)O)O)OC
M END
