Mol:FL1DAAGS0003
From Metabolomics.JP
(Difference between revisions)
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| − | Copyright: ARM project http://www.metabolome.jp/ | + | Copyright: ARM project http://www.metabolome.jp/ |
| − | 31 33 0 0 0 0 0 0 0 0999 V2000 | + | 31 33 0 0 0 0 0 0 0 0999 V2000 |
| − | -0.5605 0.8174 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -0.5605 0.8174 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -0.1494 0.4725 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -0.1494 0.4725 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 0.3548 0.6560 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 0.3548 0.6560 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 0.4480 1.1845 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 0.4480 1.1845 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 0.0370 1.5294 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 0.0370 1.5294 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -0.4673 1.3458 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -0.4673 1.3458 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 0.7656 0.3113 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | 0.7656 0.3113 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 0.9520 1.3679 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 0.9520 1.3679 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 1.0448 1.8946 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 1.0448 1.8946 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 1.5475 2.0775 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 1.5475 2.0775 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 1.6403 2.6043 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 1.6403 2.6043 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 2.1430 2.7873 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 2.1430 2.7873 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 2.2358 3.3141 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 2.2358 3.3141 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 1.8261 3.6579 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 1.8261 3.6579 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 1.3235 3.4749 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 1.3235 3.4749 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 1.2305 2.9481 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 1.2305 2.9481 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 1.3617 1.0241 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | 1.3617 1.0241 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -0.9753 0.6664 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | -0.9753 0.6664 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 1.9190 4.1846 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | 1.9190 4.1846 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 0.1301 2.0575 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | 0.1301 2.0575 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -3.1931 0.2596 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 | + | -3.1931 0.2596 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 |
| − | -2.8468 -0.1975 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 | + | -2.8468 -0.1975 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 |
| − | -2.3482 -0.0036 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 | + | -2.3482 -0.0036 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 |
| − | -1.8286 -0.0093 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 | + | -1.8286 -0.0093 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 |
| − | -2.2167 0.3513 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | -2.2167 0.3513 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -2.7260 0.1684 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 | + | -2.7260 0.1684 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 |
| − | -3.6382 0.2986 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | -3.6382 0.2986 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -3.1737 -0.6277 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | -3.1737 -0.6277 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -2.0625 -0.4831 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | -2.0625 -0.4831 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -2.9956 0.8955 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -2.9956 0.8955 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -3.9814 1.0632 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | -3.9814 1.0632 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 1 2 2 0 0 0 0 | + | 1 2 2 0 0 0 0 |
| − | 2 3 1 0 0 0 0 | + | 2 3 1 0 0 0 0 |
| − | 3 4 2 0 0 0 0 | + | 3 4 2 0 0 0 0 |
| − | 4 5 1 0 0 0 0 | + | 4 5 1 0 0 0 0 |
| − | 5 6 2 0 0 0 0 | + | 5 6 2 0 0 0 0 |
| − | 6 1 1 0 0 0 0 | + | 6 1 1 0 0 0 0 |
| − | 3 7 1 0 0 0 0 | + | 3 7 1 0 0 0 0 |
| − | 4 8 1 0 0 0 0 | + | 4 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 11 1 0 0 0 0 | + | 10 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 |
| − | 8 17 2 0 0 0 0 | + | 8 17 2 0 0 0 0 |
| − | 1 18 1 0 0 0 0 | + | 1 18 1 0 0 0 0 |
| − | 14 19 1 0 0 0 0 | + | 14 19 1 0 0 0 0 |
| − | 5 20 1 0 0 0 0 | + | 5 20 1 0 0 0 0 |
| − | 21 22 1 1 0 0 0 | + | 21 22 1 1 0 0 0 |
| − | 22 23 1 1 0 0 0 | + | 22 23 1 1 0 0 0 |
| − | 24 23 1 1 0 0 0 | + | 24 23 1 1 0 0 0 |
| − | 24 25 1 0 0 0 0 | + | 24 25 1 0 0 0 0 |
| − | 25 26 1 0 0 0 0 | + | 25 26 1 0 0 0 0 |
| − | 26 21 1 0 0 0 0 | + | 26 21 1 0 0 0 0 |
| − | 21 27 1 0 0 0 0 | + | 21 27 1 0 0 0 0 |
| − | 22 28 1 0 0 0 0 | + | 22 28 1 0 0 0 0 |
| − | 23 29 1 0 0 0 0 | + | 23 29 1 0 0 0 0 |
| − | 24 18 1 0 0 0 0 | + | 24 18 1 0 0 0 0 |
| − | 26 30 1 0 0 0 0 | + | 26 30 1 0 0 0 0 |
| − | 30 31 1 0 0 0 0 | + | 30 31 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 30 31 | + | M SAL 1 2 30 31 |
| − | M SBL 1 1 32 | + | M SBL 1 1 32 |
| − | M SMT 1 CH2OH | + | M SMT 1 CH2OH |
| − | M SVB 1 32 -2.9956 0.8955 | + | M SVB 1 32 -2.9956 0.8955 |
| − | S SKP 8 | + | S SKP 8 |
| − | ID FL1DAAGS0003 | + | ID FL1DAAGS0003 |
| − | KNApSAcK_ID C00007991 | + | KNApSAcK_ID C00007991 |
| − | NAME Trilobatin | + | NAME Trilobatin |
| − | CAS_RN 4192-90-9 | + | CAS_RN 4192-90-9 |
| − | FORMULA C21H24O10 | + | FORMULA C21H24O10 |
| − | EXACTMASS 436.136946988 | + | EXACTMASS 436.136946988 |
| − | AVERAGEMASS 436.40926 | + | AVERAGEMASS 436.40926 |
| − | SMILES Oc(c3)ccc(c3)CCC(c(c2O)c(cc(c2)O[C@H](O1)[C@@H](O)[C@@H](O)[C@@H](O)C1CO)O)=O | + | SMILES Oc(c3)ccc(c3)CCC(c(c2O)c(cc(c2)O[C@H](O1)[C@@H](O)[C@@H](O)[C@@H](O)C1CO)O)=O |
M END | M END | ||
| − | |||
Latest revision as of 09:00, 14 March 2009
Copyright: ARM project http://www.metabolome.jp/
31 33 0 0 0 0 0 0 0 0999 V2000
-0.5605 0.8174 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1494 0.4725 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3548 0.6560 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4480 1.1845 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0370 1.5294 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4673 1.3458 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7656 0.3113 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.9520 1.3679 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0448 1.8946 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5475 2.0775 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6403 2.6043 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1430 2.7873 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2358 3.3141 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8261 3.6579 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3235 3.4749 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2305 2.9481 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3617 1.0241 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.9753 0.6664 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.9190 4.1846 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.1301 2.0575 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.1931 0.2596 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.8468 -0.1975 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.3482 -0.0036 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.8286 -0.0093 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.2167 0.3513 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.7260 0.1684 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0
-3.6382 0.2986 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.1737 -0.6277 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.0625 -0.4831 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.9956 0.8955 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9814 1.0632 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1 2 2 0 0 0 0
2 3 1 0 0 0 0
3 4 2 0 0 0 0
4 5 1 0 0 0 0
5 6 2 0 0 0 0
6 1 1 0 0 0 0
3 7 1 0 0 0 0
4 8 1 0 0 0 0
8 9 1 0 0 0 0
9 10 1 0 0 0 0
10 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
8 17 2 0 0 0 0
1 18 1 0 0 0 0
14 19 1 0 0 0 0
5 20 1 0 0 0 0
21 22 1 1 0 0 0
22 23 1 1 0 0 0
24 23 1 1 0 0 0
24 25 1 0 0 0 0
25 26 1 0 0 0 0
26 21 1 0 0 0 0
21 27 1 0 0 0 0
22 28 1 0 0 0 0
23 29 1 0 0 0 0
24 18 1 0 0 0 0
26 30 1 0 0 0 0
30 31 1 0 0 0 0
M STY 1 1 SUP
M SLB 1 1 1
M SAL 1 2 30 31
M SBL 1 1 32
M SMT 1 CH2OH
M SVB 1 32 -2.9956 0.8955
S SKP 8
ID FL1DAAGS0003
KNApSAcK_ID C00007991
NAME Trilobatin
CAS_RN 4192-90-9
FORMULA C21H24O10
EXACTMASS 436.136946988
AVERAGEMASS 436.40926
SMILES Oc(c3)ccc(c3)CCC(c(c2O)c(cc(c2)O[C@H](O1)[C@@H](O)[C@@H](O)[C@@H](O)C1CO)O)=O
M END
