Mol:FL63ACNC0003
From Metabolomics.JP
(Difference between revisions)
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| − | Copyright: ARM project http://www.metabolome.jp/ | + | Copyright: ARM project http://www.metabolome.jp/ |
| − | 38 41 0 0 0 0 0 0 0 0999 V2000 | + | 38 41 0 0 0 0 0 0 0 0999 V2000 |
| − | -0.9424 -0.7680 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -0.9424 -0.7680 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -0.9424 -1.4104 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -0.9424 -1.4104 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -0.3861 -1.7316 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -0.3861 -1.7316 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 0.1702 -1.4104 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 0.1702 -1.4104 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 0.1702 -0.7680 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 0.1702 -0.7680 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -0.3861 -0.4468 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -0.3861 -0.4468 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 0.7265 -1.7316 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 0.7265 -1.7316 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 1.2828 -1.4104 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 | + | 1.2828 -1.4104 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 |
| − | 1.2828 -0.7680 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 | + | 1.2828 -0.7680 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 |
| − | 0.7265 -0.4468 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | 0.7265 -0.4468 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 1.8389 -0.4470 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 1.8389 -0.4470 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 2.4059 -0.7743 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 2.4059 -0.7743 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 2.9729 -0.4470 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 2.9729 -0.4470 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 2.9729 0.2077 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 2.9729 0.2077 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 2.4059 0.5351 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 2.4059 0.5351 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 1.8389 0.2077 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 1.8389 0.2077 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 3.5397 0.5350 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | 3.5397 0.5350 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -0.3861 -2.3737 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | -0.3861 -2.3737 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 1.8389 -1.7314 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | 1.8389 -1.7314 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 2.4059 1.1896 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | 2.4059 1.1896 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -0.3861 0.5529 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -0.3861 0.5529 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -0.9613 0.8850 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -0.9613 0.8850 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -0.9613 1.4805 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -0.9613 1.4805 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -1.4771 1.7783 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -1.4771 1.7783 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -1.9929 1.4805 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -1.9929 1.4805 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -1.9929 0.8850 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -1.9929 0.8850 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -1.4771 0.5872 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -1.4771 0.5872 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -2.5085 0.5873 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -2.5085 0.5873 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -2.5085 -0.0081 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | -2.5085 -0.0081 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -3.0241 0.8850 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -3.0241 0.8850 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -3.5397 0.5873 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -3.5397 0.5873 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -0.4457 1.7782 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | -0.4457 1.7782 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -1.4771 2.3737 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -1.4771 2.3737 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -1.8185 0.0995 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | -1.8185 0.0995 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -1.4985 -0.4470 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | -1.4985 -0.4470 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -3.0241 1.4803 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -3.0241 1.4803 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -2.3501 2.0993 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | -2.3501 2.0993 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -2.8500 2.9654 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -2.8500 2.9654 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 |
| − | 9 11 1 6 0 0 0 | + | 9 11 1 6 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 |
| − | 14 17 1 0 0 0 0 | + | 14 17 1 0 0 0 0 |
| − | 3 18 1 0 0 0 0 | + | 3 18 1 0 0 0 0 |
| − | 8 19 1 1 0 0 0 | + | 8 19 1 1 0 0 0 |
| − | 15 20 1 0 0 0 0 | + | 15 20 1 0 0 0 0 |
| − | 6 21 1 0 0 0 0 | + | 6 21 1 0 0 0 0 |
| − | 21 22 1 0 0 0 0 | + | 21 22 1 0 0 0 0 |
| − | 22 23 2 0 0 0 0 | + | 22 23 2 0 0 0 0 |
| − | 23 24 1 0 0 0 0 | + | 23 24 1 0 0 0 0 |
| − | 24 25 2 0 0 0 0 | + | 24 25 2 0 0 0 0 |
| − | 25 26 1 0 0 0 0 | + | 25 26 1 0 0 0 0 |
| − | 26 27 2 0 0 0 0 | + | 26 27 2 0 0 0 0 |
| − | 27 22 1 0 0 0 0 | + | 27 22 1 0 0 0 0 |
| − | 26 28 1 0 0 0 0 | + | 26 28 1 0 0 0 0 |
| − | 28 29 2 0 0 0 0 | + | 28 29 2 0 0 0 0 |
| − | 28 30 1 0 0 0 0 | + | 28 30 1 0 0 0 0 |
| − | 30 31 1 0 0 0 0 | + | 30 31 1 0 0 0 0 |
| − | 23 32 1 0 0 0 0 | + | 23 32 1 0 0 0 0 |
| − | 24 33 1 0 0 0 0 | + | 24 33 1 0 0 0 0 |
| − | 27 34 1 0 0 0 0 | + | 27 34 1 0 0 0 0 |
| − | 1 35 1 0 0 0 0 | + | 1 35 1 0 0 0 0 |
| − | 30 36 1 0 0 0 0 | + | 30 36 1 0 0 0 0 |
| − | 25 37 1 0 0 0 0 | + | 25 37 1 0 0 0 0 |
| − | 37 38 1 0 0 0 0 | + | 37 38 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 37 38 | + | M SAL 1 2 37 38 |
| − | M SBL 1 1 40 | + | M SBL 1 1 40 |
| − | M SMT 1 OCH3 | + | M SMT 1 OCH3 |
| − | M SVB 1 40 -2.3501 2.0993 | + | M SVB 1 40 -2.3501 2.0993 |
| − | S SKP 8 | + | S SKP 8 |
| − | ID FL63ACNC0003 | + | ID FL63ACNC0003 |
| − | KNApSAcK_ID C00008971 | + | KNApSAcK_ID C00008971 |
| − | NAME Pilosanol B | + | NAME Pilosanol B |
| − | CAS_RN 142542-77-6 | + | CAS_RN 142542-77-6 |
| − | FORMULA C28H30O10 | + | FORMULA C28H30O10 |
| − | EXACTMASS 526.18389718 | + | EXACTMASS 526.18389718 |
| − | AVERAGEMASS 526.5318 | + | AVERAGEMASS 526.5318 |
| − | SMILES c(c1)c(c(cc1[C@H]([C@H]2O)Oc(c3Cc(c(O)4)c(c(c(OC)c(C)4)C(=O)C(C)C)O)c(c(cc3O)O)C2)O)O | + | SMILES c(c1)c(c(cc1[C@H]([C@H]2O)Oc(c3Cc(c(O)4)c(c(c(OC)c(C)4)C(=O)C(C)C)O)c(c(cc3O)O)C2)O)O |
M END | M END | ||
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Latest revision as of 09:00, 14 March 2009
Copyright: ARM project http://www.metabolome.jp/
38 41 0 0 0 0 0 0 0 0999 V2000
-0.9424 -0.7680 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9424 -1.4104 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3861 -1.7316 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1702 -1.4104 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1702 -0.7680 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3861 -0.4468 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7265 -1.7316 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2828 -1.4104 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
1.2828 -0.7680 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
0.7265 -0.4468 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.8389 -0.4470 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4059 -0.7743 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9729 -0.4470 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9729 0.2077 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4059 0.5351 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8389 0.2077 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5397 0.5350 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.3861 -2.3737 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.8389 -1.7314 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.4059 1.1896 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.3861 0.5529 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9613 0.8850 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9613 1.4805 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4771 1.7783 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9929 1.4805 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9929 0.8850 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4771 0.5872 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5085 0.5873 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5085 -0.0081 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.0241 0.8850 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5397 0.5873 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4457 1.7782 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.4771 2.3737 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8185 0.0995 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.4985 -0.4470 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.0241 1.4803 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3501 2.0993 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.8500 2.9654 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
9 11 1 6 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
14 17 1 0 0 0 0
3 18 1 0 0 0 0
8 19 1 1 0 0 0
15 20 1 0 0 0 0
6 21 1 0 0 0 0
21 22 1 0 0 0 0
22 23 2 0 0 0 0
23 24 1 0 0 0 0
24 25 2 0 0 0 0
25 26 1 0 0 0 0
26 27 2 0 0 0 0
27 22 1 0 0 0 0
26 28 1 0 0 0 0
28 29 2 0 0 0 0
28 30 1 0 0 0 0
30 31 1 0 0 0 0
23 32 1 0 0 0 0
24 33 1 0 0 0 0
27 34 1 0 0 0 0
1 35 1 0 0 0 0
30 36 1 0 0 0 0
25 37 1 0 0 0 0
37 38 1 0 0 0 0
M STY 1 1 SUP
M SLB 1 1 1
M SAL 1 2 37 38
M SBL 1 1 40
M SMT 1 OCH3
M SVB 1 40 -2.3501 2.0993
S SKP 8
ID FL63ACNC0003
KNApSAcK_ID C00008971
NAME Pilosanol B
CAS_RN 142542-77-6
FORMULA C28H30O10
EXACTMASS 526.18389718
AVERAGEMASS 526.5318
SMILES c(c1)c(c(cc1[C@H]([C@H]2O)Oc(c3Cc(c(O)4)c(c(c(OC)c(C)4)C(=O)C(C)C)O)c(c(cc3O)O)C2)O)O
M END
