Mol:FL63ACNC0002
From Metabolomics.JP
(Difference between revisions)
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| − | Copyright: ARM project http://www.metabolome.jp/ | + | Copyright: ARM project http://www.metabolome.jp/ |
| − | 39 42 0 0 0 0 0 0 0 0999 V2000 | + | 39 42 0 0 0 0 0 0 0 0999 V2000 |
| − | -0.6846 -0.7680 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -0.6846 -0.7680 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -0.6846 -1.4104 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -0.6846 -1.4104 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -0.1283 -1.7316 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -0.1283 -1.7316 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 0.4280 -1.4104 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 0.4280 -1.4104 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 0.4280 -0.7680 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 0.4280 -0.7680 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -0.1283 -0.4468 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -0.1283 -0.4468 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 0.9843 -1.7316 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 0.9843 -1.7316 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 1.5406 -1.4104 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 | + | 1.5406 -1.4104 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 |
| − | 1.5406 -0.7680 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 | + | 1.5406 -0.7680 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 |
| − | 0.9843 -0.4468 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | 0.9843 -0.4468 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 2.0967 -0.4470 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 2.0967 -0.4470 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 2.6637 -0.7743 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 2.6637 -0.7743 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 3.2307 -0.4470 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 3.2307 -0.4470 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 3.2307 0.2077 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 3.2307 0.2077 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 2.6637 0.5351 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 2.6637 0.5351 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 2.0967 0.2077 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 2.0967 0.2077 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 3.7975 0.5350 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | 3.7975 0.5350 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -0.1283 -2.3737 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | -0.1283 -2.3737 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 2.0967 -1.7314 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | 2.0967 -1.7314 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 2.6637 1.1896 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | 2.6637 1.1896 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -0.1283 0.5529 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -0.1283 0.5529 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -0.7035 0.8850 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -0.7035 0.8850 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -0.7035 1.4805 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -0.7035 1.4805 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -1.2193 1.7783 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -1.2193 1.7783 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -1.7350 1.4805 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -1.7350 1.4805 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -1.7350 0.8850 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -1.7350 0.8850 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -1.2193 0.5872 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -1.2193 0.5872 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -2.2507 0.5873 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -2.2507 0.5873 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -2.2507 -0.0081 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | -2.2507 -0.0081 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -2.7663 0.8850 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 | + | -2.7663 0.8850 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 |
| − | -3.2819 0.5873 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -3.2819 0.5873 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -0.1879 1.7782 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | -0.1879 1.7782 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -1.2193 2.3737 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -1.2193 2.3737 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -1.5607 0.0995 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | -1.5607 0.0995 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -1.2407 -0.4470 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | -1.2407 -0.4470 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -2.7663 1.4803 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -2.7663 1.4803 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -3.7975 0.8850 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -3.7975 0.8850 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -2.0923 2.0993 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | -2.0923 2.0993 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -2.5923 2.9653 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -2.5923 2.9653 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 |
| − | 31 37 1 0 0 0 0 | + | 31 37 1 0 0 0 0 |
| − | 25 38 1 0 0 0 0 | + | 25 38 1 0 0 0 0 |
| − | 38 39 1 0 0 0 0 | + | 38 39 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 38 39 | + | M SAL 1 2 38 39 |
| − | M SBL 1 1 41 | + | M SBL 1 1 41 |
| − | M SMT 1 OCH3 | + | M SMT 1 OCH3 |
| − | M SVB 1 41 -2.0923 2.0993 | + | M SVB 1 41 -2.0923 2.0993 |
| − | S SKP 8 | + | S SKP 8 |
| − | ID FL63ACNC0002 | + | ID FL63ACNC0002 |
| − | KNApSAcK_ID C00008970 | + | KNApSAcK_ID C00008970 |
| − | NAME Pilosanol A | + | NAME Pilosanol A |
| − | CAS_RN 142542-76-5 | + | CAS_RN 142542-76-5 |
| − | FORMULA C29H32O10 | + | FORMULA C29H32O10 |
| − | EXACTMASS 540.199547244 | + | EXACTMASS 540.199547244 |
| − | AVERAGEMASS 540.5583799999999 | + | AVERAGEMASS 540.5583799999999 |
| − | SMILES c(c1)c(c(cc1[C@H]([C@H]4O)Oc(c2C4)c(Cc(c3O)c(O)c(c(OC)c3C(=O)C(C)CC)C)c(cc(O)2)O)O)O | + | SMILES c(c1)c(c(cc1[C@H]([C@H]4O)Oc(c2C4)c(Cc(c3O)c(O)c(c(OC)c3C(=O)C(C)CC)C)c(cc(O)2)O)O)O |
M END | M END | ||
| − | |||
Latest revision as of 09:00, 14 March 2009
Copyright: ARM project http://www.metabolome.jp/
39 42 0 0 0 0 0 0 0 0999 V2000
-0.6846 -0.7680 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6846 -1.4104 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1283 -1.7316 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4280 -1.4104 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4280 -0.7680 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1283 -0.4468 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9843 -1.7316 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5406 -1.4104 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
1.5406 -0.7680 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
0.9843 -0.4468 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.0967 -0.4470 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6637 -0.7743 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2307 -0.4470 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2307 0.2077 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6637 0.5351 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0967 0.2077 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7975 0.5350 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.1283 -2.3737 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.0967 -1.7314 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.6637 1.1896 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.1283 0.5529 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7035 0.8850 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7035 1.4805 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2193 1.7783 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7350 1.4805 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7350 0.8850 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2193 0.5872 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2507 0.5873 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2507 -0.0081 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.7663 0.8850 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0
-3.2819 0.5873 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1879 1.7782 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.2193 2.3737 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5607 0.0995 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.2407 -0.4470 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.7663 1.4803 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7975 0.8850 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0923 2.0993 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.5923 2.9653 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
31 37 1 0 0 0 0
25 38 1 0 0 0 0
38 39 1 0 0 0 0
M STY 1 1 SUP
M SLB 1 1 1
M SAL 1 2 38 39
M SBL 1 1 41
M SMT 1 OCH3
M SVB 1 41 -2.0923 2.0993
S SKP 8
ID FL63ACNC0002
KNApSAcK_ID C00008970
NAME Pilosanol A
CAS_RN 142542-76-5
FORMULA C29H32O10
EXACTMASS 540.199547244
AVERAGEMASS 540.5583799999999
SMILES c(c1)c(c(cc1[C@H]([C@H]4O)Oc(c2C4)c(Cc(c3O)c(O)c(c(OC)c3C(=O)C(C)CC)C)c(cc(O)2)O)O)O
M END
