Mol:FL3FCACS0028
From Metabolomics.JP
(Difference between revisions)
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| − | Copyright: ARM project http://www.metabolome.jp/ | + | Copyright: ARM project http://www.metabolome.jp/ |
| − | 30 33 0 0 0 0 0 0 0 0999 V2000 | + | 30 33 0 0 0 0 0 0 0 0999 V2000 |
| − | -2.0347 -0.8452 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -2.0347 -0.8452 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -2.0347 -1.4875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -2.0347 -1.4875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -1.4784 -1.8087 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -1.4784 -1.8087 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -0.9221 -1.4875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -0.9221 -1.4875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -0.9221 -0.8452 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -0.9221 -0.8452 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -1.4784 -0.5240 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -1.4784 -0.5240 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -0.3658 -1.8087 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -0.3658 -1.8087 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 0.1905 -1.4875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 0.1905 -1.4875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 0.1905 -0.8452 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 0.1905 -0.8452 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -0.3658 -0.5240 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | -0.3658 -0.5240 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -0.3658 -2.3096 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | -0.3658 -2.3096 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -2.0494 0.5438 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | -2.0494 0.5438 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -1.4815 0.1953 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 | + | -1.4815 0.1953 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 |
| − | -1.6617 0.8465 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -1.6617 0.8465 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -1.4815 1.4809 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 | + | -1.4815 1.4809 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 |
| − | -2.0494 1.8088 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 | + | -2.0494 1.8088 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 |
| − | -1.8693 1.1782 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 | + | -1.8693 1.1782 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 |
| − | -1.8774 2.4508 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | -1.8774 2.4508 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -0.8944 1.4809 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | -0.8944 1.4809 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -2.5255 1.3617 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -2.5255 1.3617 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 0.7673 -0.5860 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 0.7673 -0.5860 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 1.3535 -0.9244 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 1.3535 -0.9244 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 1.9397 -0.5860 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 1.9397 -0.5860 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 1.9397 0.0909 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 1.9397 0.0909 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 1.3535 0.4294 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 1.3535 0.4294 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 0.7673 0.0909 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 0.7673 0.0909 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 2.5255 0.4292 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | 2.5255 0.4292 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -1.4784 -2.4508 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | -1.4784 -2.4508 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -2.3919 -0.2264 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | -2.3919 -0.2264 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -2.8918 0.6397 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -2.8918 0.6397 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 |
| − | 7 11 2 0 0 0 0 | + | 7 11 2 0 0 0 0 |
| − | 13 12 1 1 0 0 0 | + | 13 12 1 1 0 0 0 |
| − | 13 14 1 0 0 0 0 | + | 13 14 1 0 0 0 0 |
| − | 14 15 1 0 0 0 0 | + | 14 15 1 0 0 0 0 |
| − | 15 16 1 0 0 0 0 | + | 15 16 1 0 0 0 0 |
| − | 16 17 1 1 0 0 0 | + | 16 17 1 1 0 0 0 |
| − | 17 12 1 1 0 0 0 | + | 17 12 1 1 0 0 0 |
| − | 16 18 1 0 0 0 0 | + | 16 18 1 0 0 0 0 |
| − | 15 19 1 0 0 0 0 | + | 15 19 1 0 0 0 0 |
| − | 17 20 1 0 0 0 0 | + | 17 20 1 0 0 0 0 |
| − | 13 6 1 0 0 0 0 | + | 13 6 1 0 0 0 0 |
| − | 21 22 2 0 0 0 0 | + | 21 22 2 0 0 0 0 |
| − | 22 23 1 0 0 0 0 | + | 22 23 1 0 0 0 0 |
| − | 23 24 2 0 0 0 0 | + | 23 24 2 0 0 0 0 |
| − | 24 25 1 0 0 0 0 | + | 24 25 1 0 0 0 0 |
| − | 25 26 2 0 0 0 0 | + | 25 26 2 0 0 0 0 |
| − | 26 21 1 0 0 0 0 | + | 26 21 1 0 0 0 0 |
| − | 21 9 1 0 0 0 0 | + | 21 9 1 0 0 0 0 |
| − | 24 27 1 0 0 0 0 | + | 24 27 1 0 0 0 0 |
| − | 3 28 1 0 0 0 0 | + | 3 28 1 0 0 0 0 |
| − | 1 29 1 0 0 0 0 | + | 1 29 1 0 0 0 0 |
| − | 29 30 1 0 0 0 0 | + | 29 30 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 29 30 | + | M SAL 1 2 29 30 |
| − | M SBL 1 1 32 | + | M SBL 1 1 32 |
| − | M SMT 1 OCH3 | + | M SMT 1 OCH3 |
| − | M SVB 1 32 -2.3919 -0.2264 | + | M SVB 1 32 -2.3919 -0.2264 |
| − | S SKP 8 | + | S SKP 8 |
| − | ID FL3FCACS0028 | + | ID FL3FCACS0028 |
| − | KNApSAcK_ID C00006415 | + | KNApSAcK_ID C00006415 |
| − | NAME Aciculatin | + | NAME Aciculatin |
| − | CAS_RN 134044-97-6 | + | CAS_RN 134044-97-6 |
| − | FORMULA C22H22O8 | + | FORMULA C22H22O8 |
| − | EXACTMASS 414.13146768 | + | EXACTMASS 414.13146768 |
| − | AVERAGEMASS 414.40528000000006 | + | AVERAGEMASS 414.40528000000006 |
| − | SMILES C(=C4)(Oc(c(C4=O)3)c(c(cc(O)3)OC)[C@H](C2)O[C@@H](C)[C@@H](O)C(O)2)c(c1)ccc(c1)O | + | SMILES C(=C4)(Oc(c(C4=O)3)c(c(cc(O)3)OC)[C@H](C2)O[C@@H](C)[C@@H](O)C(O)2)c(c1)ccc(c1)O |
M END | M END | ||
| − | |||
Latest revision as of 09:00, 14 March 2009
Copyright: ARM project http://www.metabolome.jp/
30 33 0 0 0 0 0 0 0 0999 V2000
-2.0347 -0.8452 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0347 -1.4875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4784 -1.8087 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9221 -1.4875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9221 -0.8452 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4784 -0.5240 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3658 -1.8087 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1905 -1.4875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1905 -0.8452 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3658 -0.5240 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.3658 -2.3096 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.0494 0.5438 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.4815 0.1953 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.6617 0.8465 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4815 1.4809 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0
-2.0494 1.8088 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.8693 1.1782 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.8774 2.4508 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.8944 1.4809 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.5255 1.3617 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7673 -0.5860 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3535 -0.9244 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9397 -0.5860 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9397 0.0909 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3535 0.4294 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7673 0.0909 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5255 0.4292 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.4784 -2.4508 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.3919 -0.2264 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.8918 0.6397 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
7 11 2 0 0 0 0
13 12 1 1 0 0 0
13 14 1 0 0 0 0
14 15 1 0 0 0 0
15 16 1 0 0 0 0
16 17 1 1 0 0 0
17 12 1 1 0 0 0
16 18 1 0 0 0 0
15 19 1 0 0 0 0
17 20 1 0 0 0 0
13 6 1 0 0 0 0
21 22 2 0 0 0 0
22 23 1 0 0 0 0
23 24 2 0 0 0 0
24 25 1 0 0 0 0
25 26 2 0 0 0 0
26 21 1 0 0 0 0
21 9 1 0 0 0 0
24 27 1 0 0 0 0
3 28 1 0 0 0 0
1 29 1 0 0 0 0
29 30 1 0 0 0 0
M STY 1 1 SUP
M SLB 1 1 1
M SAL 1 2 29 30
M SBL 1 1 32
M SMT 1 OCH3
M SVB 1 32 -2.3919 -0.2264
S SKP 8
ID FL3FCACS0028
KNApSAcK_ID C00006415
NAME Aciculatin
CAS_RN 134044-97-6
FORMULA C22H22O8
EXACTMASS 414.13146768
AVERAGEMASS 414.40528000000006
SMILES C(=C4)(Oc(c(C4=O)3)c(c(cc(O)3)OC)[C@H](C2)O[C@@H](C)[C@@H](O)C(O)2)c(c1)ccc(c1)O
M END
