Mol:FL3FAACS0019
From Metabolomics.JP
(Difference between revisions)
| Line 1: | Line 1: | ||
| − | + | ||
| − | + | ||
| − | Copyright: ARM project http://www.metabolome.jp/ | + | Copyright: ARM project http://www.metabolome.jp/ |
| − | 40 44 0 0 0 0 0 0 0 0999 V2000 | + | 40 44 0 0 0 0 0 0 0 0999 V2000 |
| − | -1.4903 -0.9409 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -1.4903 -0.9409 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -1.4903 -1.7659 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -1.4903 -1.7659 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -0.7759 -2.1783 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -0.7759 -2.1783 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -0.0613 -1.7659 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -0.0613 -1.7659 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -0.0613 -0.9409 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -0.0613 -0.9409 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -0.7759 -0.5284 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -0.7759 -0.5284 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 0.6531 -2.1783 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 0.6531 -2.1783 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 1.3675 -1.7659 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 1.3675 -1.7659 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 1.3675 -0.9409 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 1.3675 -0.9409 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 0.6531 -0.5284 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | 0.6531 -0.5284 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 0.6531 -2.8216 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | 0.6531 -2.8216 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -2.2045 -0.5286 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | -2.2045 -0.5286 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -0.7759 -3.0031 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | -0.7759 -3.0031 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 2.1611 -0.5021 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 2.1611 -0.5021 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 2.9139 -0.9368 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 2.9139 -0.9368 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 3.6668 -0.5021 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 3.6668 -0.5021 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 3.6668 0.3672 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 3.6668 0.3672 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 2.9139 0.8018 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 2.9139 0.8018 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 2.1611 0.3672 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 2.1611 0.3672 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 4.4191 0.8015 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | 4.4191 0.8015 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -4.2369 -1.9513 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -4.2369 -1.9513 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -3.7602 -2.5805 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -3.7602 -2.5805 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -3.0738 -2.3135 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -3.0738 -2.3135 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -2.4114 -2.3065 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -2.4114 -2.3065 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -2.8927 -1.8250 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | -2.8927 -1.8250 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -3.4932 -2.1420 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -3.4932 -2.1420 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -4.2369 -1.3714 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | -4.2369 -1.3714 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -4.4191 -2.5805 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | -4.4191 -2.5805 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -2.4446 -2.6768 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | -2.4446 -2.6768 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -0.5697 2.3242 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -0.5697 2.3242 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -1.3474 1.7350 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -1.3474 1.7350 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -1.0174 0.8866 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -1.0174 0.8866 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -1.0086 0.0679 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -1.0086 0.0679 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -0.4135 0.6627 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | -0.4135 0.6627 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -0.8054 1.4050 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -0.8054 1.4050 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -0.7516 3.0031 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | -0.7516 3.0031 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -1.3474 2.5661 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | -1.3474 2.5661 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -1.5386 0.3653 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | -1.5386 0.3653 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -3.9105 -1.6788 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -3.9105 -1.6788 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -3.6558 -0.8941 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | -3.6558 -0.8941 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 |
| − | 3 13 1 0 0 0 0 | + | 3 13 1 0 0 0 0 |
| − | 14 15 2 0 0 0 0 | + | 14 15 2 0 0 0 0 |
| − | 15 16 1 0 0 0 0 | + | 15 16 1 0 0 0 0 |
| − | 16 17 2 0 0 0 0 | + | 16 17 2 0 0 0 0 |
| − | 17 18 1 0 0 0 0 | + | 17 18 1 0 0 0 0 |
| − | 18 19 2 0 0 0 0 | + | 18 19 2 0 0 0 0 |
| − | 19 14 1 0 0 0 0 | + | 19 14 1 0 0 0 0 |
| − | 14 9 1 0 0 0 0 | + | 14 9 1 0 0 0 0 |
| − | 17 20 1 0 0 0 0 | + | 17 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 2 1 0 0 0 0 | + | 24 2 1 0 0 0 0 |
| − | 30 31 1 1 0 0 0 | + | 30 31 1 1 0 0 0 |
| − | 31 32 1 1 0 0 0 | + | 31 32 1 1 0 0 0 |
| − | 33 32 1 1 0 0 0 | + | 33 32 1 1 0 0 0 |
| − | 33 34 1 0 0 0 0 | + | 33 34 1 0 0 0 0 |
| − | 34 35 1 0 0 0 0 | + | 34 35 1 0 0 0 0 |
| − | 35 30 1 0 0 0 0 | + | 35 30 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 |
| − | 32 38 1 0 0 0 0 | + | 32 38 1 0 0 0 0 |
| − | 6 33 1 0 0 0 0 | + | 6 33 1 0 0 0 0 |
| − | 26 39 1 0 0 0 0 | + | 26 39 1 0 0 0 0 |
| − | 39 40 1 0 0 0 0 | + | 39 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 39 40 | + | M SAL 1 2 39 40 |
| − | M SBL 1 1 43 | + | M SBL 1 1 43 |
| − | M SMT 1 CH2OH | + | M SMT 1 CH2OH |
| − | M SBV 1 43 0.4173 -0.4631 | + | M SBV 1 43 0.4173 -0.4631 |
| − | S SKP 5 | + | S SKP 5 |
| − | ID FL3FAACS0019 | + | ID FL3FAACS0019 |
| − | FORMULA C26H28O14 | + | FORMULA C26H28O14 |
| − | EXACTMASS 564.147905604 | + | EXACTMASS 564.147905604 |
| − | AVERAGEMASS 564.49212 | + | AVERAGEMASS 564.49212 |
| − | SMILES C(C(C1O)OC(c(c4O)c(c(c3c4C(O5)C(O)C(O)C(O)C5)C(=O)C=C(O3)c(c2)ccc(O)c2)O)C(C1O)O)O | + | SMILES C(C(C1O)OC(c(c4O)c(c(c3c4C(O5)C(O)C(O)C(O)C5)C(=O)C=C(O3)c(c2)ccc(O)c2)O)C(C1O)O)O |
M END | M END | ||
| − | |||
Latest revision as of 09:00, 14 March 2009
Copyright: ARM project http://www.metabolome.jp/
40 44 0 0 0 0 0 0 0 0999 V2000
-1.4903 -0.9409 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4903 -1.7659 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7759 -2.1783 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0613 -1.7659 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0613 -0.9409 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7759 -0.5284 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6531 -2.1783 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3675 -1.7659 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3675 -0.9409 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6531 -0.5284 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.6531 -2.8216 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.2045 -0.5286 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.7759 -3.0031 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.1611 -0.5021 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9139 -0.9368 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6668 -0.5021 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6668 0.3672 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9139 0.8018 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1611 0.3672 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4191 0.8015 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.2369 -1.9513 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7602 -2.5805 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0738 -2.3135 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4114 -2.3065 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8927 -1.8250 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.4932 -2.1420 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2369 -1.3714 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.4191 -2.5805 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.4446 -2.6768 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.5697 2.3242 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3474 1.7350 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0174 0.8866 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0086 0.0679 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4135 0.6627 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.8054 1.4050 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7516 3.0031 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.3474 2.5661 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.5386 0.3653 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.9105 -1.6788 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6558 -0.8941 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
3 13 1 0 0 0 0
14 15 2 0 0 0 0
15 16 1 0 0 0 0
16 17 2 0 0 0 0
17 18 1 0 0 0 0
18 19 2 0 0 0 0
19 14 1 0 0 0 0
14 9 1 0 0 0 0
17 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 2 1 0 0 0 0
30 31 1 1 0 0 0
31 32 1 1 0 0 0
33 32 1 1 0 0 0
33 34 1 0 0 0 0
34 35 1 0 0 0 0
35 30 1 0 0 0 0
30 36 1 0 0 0 0
31 37 1 0 0 0 0
32 38 1 0 0 0 0
6 33 1 0 0 0 0
26 39 1 0 0 0 0
39 40 1 0 0 0 0
M STY 1 1 SUP
M SLB 1 1 1
M SAL 1 2 39 40
M SBL 1 1 43
M SMT 1 CH2OH
M SBV 1 43 0.4173 -0.4631
S SKP 5
ID FL3FAACS0019
FORMULA C26H28O14
EXACTMASS 564.147905604
AVERAGEMASS 564.49212
SMILES C(C(C1O)OC(c(c4O)c(c(c3c4C(O5)C(O)C(O)C(O)C5)C(=O)C=C(O3)c(c2)ccc(O)c2)O)C(C1O)O)O
M END
