Mol:FL3FAACS0022
From Metabolomics.JP
(Difference between revisions)
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| − | Copyright: ARM project http://www.metabolome.jp/ | + | Copyright: ARM project http://www.metabolome.jp/ |
| − | 42 46 0 0 0 0 0 0 0 0999 V2000 | + | 42 46 0 0 0 0 0 0 0 0999 V2000 |
| − | -1.1298 0.6932 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -1.1298 0.6932 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -1.1298 -0.1318 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -1.1298 -0.1318 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -0.4154 -0.5443 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -0.4154 -0.5443 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 0.2990 -0.1318 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 0.2990 -0.1318 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 0.2990 0.6932 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 0.2990 0.6932 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -0.4154 1.1057 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -0.4154 1.1057 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 1.0134 -0.5443 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 1.0134 -0.5443 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 1.7278 -0.1318 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 1.7278 -0.1318 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 1.7278 0.6932 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 1.7278 0.6932 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 1.0134 1.1057 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | 1.0134 1.1057 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 1.0147 -1.3125 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | 1.0147 -1.3125 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -0.4154 -1.3689 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | -0.4154 -1.3689 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 2.6009 1.2380 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 2.6009 1.2380 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 3.3537 0.8033 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 3.3537 0.8033 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 4.1066 1.2380 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 4.1066 1.2380 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 4.1066 2.1072 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 4.1066 2.1072 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 3.3537 2.5418 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 3.3537 2.5418 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 2.6009 2.1072 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 2.6009 2.1072 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 4.8590 2.5415 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | 4.8590 2.5415 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -4.0376 0.0905 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -4.0376 0.0905 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -3.3754 -0.6512 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -3.3754 -0.6512 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -2.7132 -0.2538 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -2.7132 -0.2538 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -1.8126 -0.3598 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -1.8126 -0.3598 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -2.4483 0.2229 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | -2.4483 0.2229 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -3.1635 -0.1214 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -3.1635 -0.1214 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -4.6731 -0.0866 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | -4.6731 -0.0866 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -4.1784 -0.5729 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | -4.1784 -0.5729 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -1.8439 1.1054 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | -1.8439 1.1054 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -2.0464 -0.8197 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | -2.0464 -0.8197 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -4.8047 -1.7913 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -4.8047 -1.7913 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -3.9288 -2.2618 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -3.9288 -2.2618 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -3.4425 -1.6621 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -3.4425 -1.6621 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -2.5599 -1.4537 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -2.5599 -1.4537 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -3.3566 -1.1235 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | -3.3566 -1.1235 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -3.9109 -1.6915 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -3.9109 -1.6915 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -4.8029 -1.4271 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | -4.8029 -1.4271 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -4.7696 -2.5418 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | -4.7696 -2.5418 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -2.4611 -1.9885 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | -2.4611 -1.9885 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -4.5727 -0.9466 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -4.5727 -0.9466 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -4.2104 -1.9420 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | -4.2104 -1.9420 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -3.6333 0.4821 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -3.6333 0.4821 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -4.8590 0.8654 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | -4.8590 0.8654 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 |
| − | 3 12 1 0 0 0 0 | + | 3 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 |
| − | 9 13 1 0 0 0 0 | + | 9 13 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 |
| − | 2 23 1 0 0 0 0 | + | 2 23 1 0 0 0 0 |
| − | 1 28 1 0 0 0 0 | + | 1 28 1 0 0 0 0 |
| − | 22 29 1 0 0 0 0 | + | 22 29 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 |
| − | 33 29 1 0 0 0 0 | + | 33 29 1 0 0 0 0 |
| − | 39 40 1 0 0 0 0 | + | 39 40 1 0 0 0 0 |
| − | 35 39 1 0 0 0 0 | + | 35 39 1 0 0 0 0 |
| − | 41 42 1 0 0 0 0 | + | 41 42 1 0 0 0 0 |
| − | 25 41 1 0 0 0 0 | + | 25 41 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 44 | + | M SBL 1 1 44 |
| − | M SMT 1 ^ CH2OH | + | M SMT 1 ^ CH2OH |
| − | M SBV 1 44 0.6618 -0.7450 | + | M SBV 1 44 0.6618 -0.7450 |
| − | M STY 1 2 SUP | + | M STY 1 2 SUP |
| − | M SLB 1 2 2 | + | M SLB 1 2 2 |
| − | M SAL 2 2 41 42 | + | M SAL 2 2 41 42 |
| − | M SBL 2 1 46 | + | M SBL 2 1 46 |
| − | M SMT 2 ^ CH2OH | + | M SMT 2 ^ CH2OH |
| − | M SBV 2 46 0.4698 -0.6035 | + | M SBV 2 46 0.4698 -0.6035 |
| − | S SKP 5 | + | S SKP 5 |
| − | ID FL3FAACS0022 | + | ID FL3FAACS0022 |
| − | FORMULA C27H30O15 | + | FORMULA C27H30O15 |
| − | EXACTMASS 594.15847029 | + | EXACTMASS 594.15847029 |
| − | AVERAGEMASS 594.5181 | + | AVERAGEMASS 594.5181 |
| − | SMILES c(c5)(ccc(c5)C(=C4)Oc(c(C4=O)1)cc(O)c(C(C2OC(C(O)3)OC(CO)C(C(O)3)O)OC(C(C2O)O)CO)c1O)O | + | SMILES c(c5)(ccc(c5)C(=C4)Oc(c(C4=O)1)cc(O)c(C(C2OC(C(O)3)OC(CO)C(C(O)3)O)OC(C(C2O)O)CO)c1O)O |
M END | M END | ||
| − | |||
Latest revision as of 09:00, 14 March 2009
Copyright: ARM project http://www.metabolome.jp/
42 46 0 0 0 0 0 0 0 0999 V2000
-1.1298 0.6932 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1298 -0.1318 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4154 -0.5443 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2990 -0.1318 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2990 0.6932 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4154 1.1057 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0134 -0.5443 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7278 -0.1318 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7278 0.6932 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0134 1.1057 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.0147 -1.3125 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.4154 -1.3689 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.6009 1.2380 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3537 0.8033 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1066 1.2380 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1066 2.1072 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3537 2.5418 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6009 2.1072 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.8590 2.5415 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.0376 0.0905 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3754 -0.6512 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7132 -0.2538 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8126 -0.3598 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4483 0.2229 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.1635 -0.1214 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.6731 -0.0866 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.1784 -0.5729 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.8439 1.1054 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.0464 -0.8197 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.8047 -1.7913 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9288 -2.2618 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4425 -1.6621 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5599 -1.4537 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3566 -1.1235 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.9109 -1.6915 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.8029 -1.4271 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.7696 -2.5418 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.4611 -1.9885 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.5727 -0.9466 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2104 -1.9420 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.6333 0.4821 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.8590 0.8654 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
3 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
9 13 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
2 23 1 0 0 0 0
1 28 1 0 0 0 0
22 29 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
33 29 1 0 0 0 0
39 40 1 0 0 0 0
35 39 1 0 0 0 0
41 42 1 0 0 0 0
25 41 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 44
M SMT 1 ^ CH2OH
M SBV 1 44 0.6618 -0.7450
M STY 1 2 SUP
M SLB 1 2 2
M SAL 2 2 41 42
M SBL 2 1 46
M SMT 2 ^ CH2OH
M SBV 2 46 0.4698 -0.6035
S SKP 5
ID FL3FAACS0022
FORMULA C27H30O15
EXACTMASS 594.15847029
AVERAGEMASS 594.5181
SMILES c(c5)(ccc(c5)C(=C4)Oc(c(C4=O)1)cc(O)c(C(C2OC(C(O)3)OC(CO)C(C(O)3)O)OC(C(C2O)O)CO)c1O)O
M END
