Mol:FL3FAACS0020
From Metabolomics.JP
(Difference between revisions)
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| − | Copyright: ARM project http://www.metabolome.jp/ | + | Copyright: ARM project http://www.metabolome.jp/ |
| − | 41 45 0 0 0 0 0 0 0 0999 V2000 | + | 41 45 0 0 0 0 0 0 0 0999 V2000 |
| − | -1.7880 -0.9680 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -1.7880 -0.9680 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -1.7880 -1.7930 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -1.7880 -1.7930 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -1.0734 -2.2053 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -1.0734 -2.2053 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -0.3590 -1.7930 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -0.3590 -1.7930 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -0.3590 -0.9680 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -0.3590 -0.9680 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -1.0734 -0.5555 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -1.0734 -0.5555 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 0.3554 -2.2053 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 0.3554 -2.2053 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 1.0699 -1.7930 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 1.0699 -1.7930 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 1.0699 -0.9680 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 1.0699 -0.9680 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 0.3554 -0.5555 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | 0.3554 -0.5555 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 0.3554 -2.8486 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | 0.3554 -2.8486 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -2.5020 -0.5556 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | -2.5020 -0.5556 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 1.8634 -0.5291 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 1.8634 -0.5291 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 2.6162 -0.9639 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 2.6162 -0.9639 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 3.3692 -0.5291 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 3.3692 -0.5291 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 3.3692 0.3402 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 3.3692 0.3402 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 2.6162 0.7748 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 2.6162 0.7748 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 1.8634 0.3402 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 1.8634 0.3402 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 4.1215 0.7745 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | 4.1215 0.7745 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -0.9705 2.3384 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -0.9705 2.3384 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -1.7482 1.7492 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -1.7482 1.7492 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -1.4181 0.9008 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -1.4181 0.9008 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -1.4094 0.0821 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -1.4094 0.0821 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -0.8143 0.6770 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | -0.8143 0.6770 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -1.2061 1.4193 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -1.2061 1.4193 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -1.1563 3.0301 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | -1.1563 3.0301 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -1.7090 2.5632 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | -1.7090 2.5632 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -1.9854 0.2482 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | -1.9854 0.2482 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -1.0734 -3.0301 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | -1.0734 -3.0301 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -3.4499 0.4486 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -3.4499 0.4486 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -2.7754 0.0592 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -2.7754 0.0592 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -2.9895 0.8081 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | -2.9895 0.8081 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -2.7754 1.5616 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -2.7754 1.5616 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -3.4499 1.9511 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -3.4499 1.9511 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -3.2360 1.2021 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -3.2360 1.2021 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -3.2246 2.4418 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | -3.2246 2.4418 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -2.7754 2.0475 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -2.7754 2.0475 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -3.8002 1.6108 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | -3.8002 1.6108 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -4.1215 0.3566 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | -4.1215 0.3566 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -0.7078 1.9650 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -0.7078 1.9650 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 0.2096 1.4352 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | 0.2096 1.4352 0.0000 O 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 |
| − | 1 12 1 0 0 0 0 | + | 1 12 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 17 1 0 0 0 0 | + | 16 17 1 0 0 0 0 |
| − | 17 18 2 0 0 0 0 | + | 17 18 2 0 0 0 0 |
| − | 18 13 1 0 0 0 0 | + | 18 13 1 0 0 0 0 |
| − | 13 9 1 0 0 0 0 | + | 13 9 1 0 0 0 0 |
| − | 16 19 1 0 0 0 0 | + | 16 19 1 0 0 0 0 |
| − | 20 21 1 1 0 0 0 | + | 20 21 1 1 0 0 0 |
| − | 21 22 1 1 0 0 0 | + | 21 22 1 1 0 0 0 |
| − | 23 22 1 1 0 0 0 | + | 23 22 1 1 0 0 0 |
| − | 23 24 1 0 0 0 0 | + | 23 24 1 0 0 0 0 |
| − | 24 25 1 0 0 0 0 | + | 24 25 1 0 0 0 0 |
| − | 25 20 1 0 0 0 0 | + | 25 20 1 0 0 0 0 |
| − | 20 26 1 0 0 0 0 | + | 20 26 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 |
| − | 6 23 1 0 0 0 0 | + | 6 23 1 0 0 0 0 |
| − | 3 29 1 0 0 0 0 | + | 3 29 1 0 0 0 0 |
| − | 31 30 1 1 0 0 0 | + | 31 30 1 1 0 0 0 |
| − | 31 32 1 0 0 0 0 | + | 31 32 1 0 0 0 0 |
| − | 32 33 1 0 0 0 0 | + | 32 33 1 0 0 0 0 |
| − | 33 34 1 0 0 0 0 | + | 33 34 1 0 0 0 0 |
| − | 34 35 1 1 0 0 0 | + | 34 35 1 1 0 0 0 |
| − | 35 30 1 1 0 0 0 | + | 35 30 1 1 0 0 0 |
| − | 34 36 1 0 0 0 0 | + | 34 36 1 0 0 0 0 |
| − | 33 37 1 0 0 0 0 | + | 33 37 1 0 0 0 0 |
| − | 35 38 1 0 0 0 0 | + | 35 38 1 0 0 0 0 |
| − | 30 39 1 0 0 0 0 | + | 30 39 1 0 0 0 0 |
| − | 31 28 1 0 0 0 0 | + | 31 28 1 0 0 0 0 |
| − | 40 41 1 0 0 0 0 | + | 40 41 1 0 0 0 0 |
| − | 25 40 1 0 0 0 0 | + | 25 40 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 40 41 | + | M SAL 1 2 40 41 |
| − | M SBL 1 1 45 | + | M SBL 1 1 45 |
| − | M SMT 1 CH2OH | + | M SMT 1 CH2OH |
| − | M SBV 1 45 -0.4983 -0.5457 | + | M SBV 1 45 -0.4983 -0.5457 |
| − | S SKP 5 | + | S SKP 5 |
| − | ID FL3FAACS0020 | + | ID FL3FAACS0020 |
| − | FORMULA C27H30O14 | + | FORMULA C27H30O14 |
| − | EXACTMASS 578.163555668 | + | EXACTMASS 578.163555668 |
| − | AVERAGEMASS 578.5187000000001 | + | AVERAGEMASS 578.5187000000001 |
| − | SMILES c(c3O)c(c(C(O4)C(OC(O5)C(O)C(O)C(C5C)O)C(O)C(C4CO)O)c(c31)OC(c(c2)ccc(O)c2)=CC1=O)O | + | SMILES c(c3O)c(c(C(O4)C(OC(O5)C(O)C(O)C(C5C)O)C(O)C(C4CO)O)c(c31)OC(c(c2)ccc(O)c2)=CC1=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/
41 45 0 0 0 0 0 0 0 0999 V2000
-1.7880 -0.9680 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7880 -1.7930 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0734 -2.2053 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3590 -1.7930 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3590 -0.9680 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0734 -0.5555 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3554 -2.2053 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0699 -1.7930 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0699 -0.9680 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3554 -0.5555 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.3554 -2.8486 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.5020 -0.5556 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.8634 -0.5291 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6162 -0.9639 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3692 -0.5291 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3692 0.3402 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6162 0.7748 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8634 0.3402 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1215 0.7745 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.9705 2.3384 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7482 1.7492 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4181 0.9008 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4094 0.0821 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8143 0.6770 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.2061 1.4193 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1563 3.0301 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.7090 2.5632 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.9854 0.2482 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.0734 -3.0301 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.4499 0.4486 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7754 0.0592 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9895 0.8081 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.7754 1.5616 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4499 1.9511 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2360 1.2021 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2246 2.4418 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.7754 2.0475 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8002 1.6108 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.1215 0.3566 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.7078 1.9650 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2096 1.4352 0.0000 O 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
1 12 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 17 1 0 0 0 0
17 18 2 0 0 0 0
18 13 1 0 0 0 0
13 9 1 0 0 0 0
16 19 1 0 0 0 0
20 21 1 1 0 0 0
21 22 1 1 0 0 0
23 22 1 1 0 0 0
23 24 1 0 0 0 0
24 25 1 0 0 0 0
25 20 1 0 0 0 0
20 26 1 0 0 0 0
21 27 1 0 0 0 0
22 28 1 0 0 0 0
6 23 1 0 0 0 0
3 29 1 0 0 0 0
31 30 1 1 0 0 0
31 32 1 0 0 0 0
32 33 1 0 0 0 0
33 34 1 0 0 0 0
34 35 1 1 0 0 0
35 30 1 1 0 0 0
34 36 1 0 0 0 0
33 37 1 0 0 0 0
35 38 1 0 0 0 0
30 39 1 0 0 0 0
31 28 1 0 0 0 0
40 41 1 0 0 0 0
25 40 1 0 0 0 0
M STY 1 1 SUP
M SLB 1 1 1
M SAL 1 2 40 41
M SBL 1 1 45
M SMT 1 CH2OH
M SBV 1 45 -0.4983 -0.5457
S SKP 5
ID FL3FAACS0020
FORMULA C27H30O14
EXACTMASS 578.163555668
AVERAGEMASS 578.5187000000001
SMILES c(c3O)c(c(C(O4)C(OC(O5)C(O)C(O)C(C5C)O)C(O)C(C4CO)O)c(c31)OC(c(c2)ccc(O)c2)=CC1=O)O
M END
