Mol:FL5FCAGS0012
From Metabolomics.JP
(Difference between revisions)
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| − | Copyright: ARM project http://www.metabolome.jp/ | + | Copyright: ARM project http://www.metabolome.jp/ |
| − | 61 67 0 0 0 0 0 0 0 0999 V2000 | + | 61 67 0 0 0 0 0 0 0 0999 V2000 |
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| − | 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 |
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| − | 11 12 1 0 0 0 0 | + | 11 12 1 0 0 0 0 |
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| − | 5 19 1 0 0 0 0 | + | 5 19 1 0 0 0 0 |
| − | 16 20 1 0 0 0 0 | + | 16 20 1 0 0 0 0 |
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| − | 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 |
| − | 26 27 1 0 0 0 0 | + | 26 27 1 0 0 0 0 |
| − | 27 28 1 0 0 0 0 | + | 27 28 1 0 0 0 0 |
| − | 21 29 1 0 0 0 0 | + | 21 29 1 0 0 0 0 |
| − | 22 30 1 0 0 0 0 | + | 22 30 1 0 0 0 0 |
| − | 23 31 1 0 0 0 0 | + | 23 31 1 0 0 0 0 |
| − | 32 33 1 0 0 0 0 | + | 32 33 1 0 0 0 0 |
| − | 33 34 1 1 0 0 0 | + | 33 34 1 1 0 0 0 |
| − | 35 34 1 1 0 0 0 | + | 35 34 1 1 0 0 0 |
| − | 36 35 1 1 0 0 0 | + | 36 35 1 1 0 0 0 |
| − | 36 37 1 0 0 0 0 | + | 36 37 1 0 0 0 0 |
| − | 37 32 1 0 0 0 0 | + | 37 32 1 0 0 0 0 |
| − | 35 38 1 0 0 0 0 | + | 35 38 1 0 0 0 0 |
| − | 34 39 1 0 0 0 0 | + | 34 39 1 0 0 0 0 |
| − | 33 40 1 0 0 0 0 | + | 33 40 1 0 0 0 0 |
| − | 32 41 1 0 0 0 0 | + | 32 41 1 0 0 0 0 |
| − | 36 28 1 0 0 0 0 | + | 36 28 1 0 0 0 0 |
| − | 24 18 1 0 0 0 0 | + | 24 18 1 0 0 0 0 |
| − | 48 42 1 1 0 0 0 | + | 48 42 1 1 0 0 0 |
| − | 47 42 1 1 0 0 0 | + | 47 42 1 1 0 0 0 |
| − | 46 48 1 1 0 0 0 | + | 46 48 1 1 0 0 0 |
| − | 42 43 1 0 0 0 0 | + | 42 43 1 0 0 0 0 |
| − | 48 44 1 0 0 0 0 | + | 48 44 1 0 0 0 0 |
| − | 49 46 1 0 0 0 0 | + | 49 46 1 0 0 0 0 |
| − | 45 50 1 0 0 0 0 | + | 45 50 1 0 0 0 0 |
| − | 47 49 1 0 0 0 0 | + | 47 49 1 0 0 0 0 |
| − | 42 45 1 0 0 0 0 | + | 42 45 1 0 0 0 0 |
| − | 31 46 1 0 0 0 0 | + | 31 46 1 0 0 0 0 |
| − | 56 51 1 1 0 0 0 | + | 56 51 1 1 0 0 0 |
| − | 55 51 1 1 0 0 0 | + | 55 51 1 1 0 0 0 |
| − | 54 56 1 1 0 0 0 | + | 54 56 1 1 0 0 0 |
| − | 51 52 1 0 0 0 0 | + | 51 52 1 0 0 0 0 |
| − | 56 53 1 0 0 0 0 | + | 56 53 1 0 0 0 0 |
| − | 57 54 1 0 0 0 0 | + | 57 54 1 0 0 0 0 |
| − | 55 57 1 0 0 0 0 | + | 55 57 1 0 0 0 0 |
| − | 50 54 1 0 0 0 0 | + | 50 54 1 0 0 0 0 |
| − | 58 59 1 0 0 0 0 | + | 58 59 1 0 0 0 0 |
| − | 14 58 1 0 0 0 0 | + | 14 58 1 0 0 0 0 |
| − | 60 61 1 0 0 0 0 | + | 60 61 1 0 0 0 0 |
| − | 51 60 1 0 0 0 0 | + | 51 60 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 58 59 | + | M SAL 1 2 58 59 |
| − | M SBL 1 1 65 | + | M SBL 1 1 65 |
| − | M SMT 1 ^ OCH3 | + | M SMT 1 ^ OCH3 |
| − | M SBV 1 65 0.7144 -0.4125 | + | M SBV 1 65 0.7144 -0.4125 |
| − | M STY 1 2 SUP | + | M STY 1 2 SUP |
| − | M SLB 1 2 2 | + | M SLB 1 2 2 |
| − | M SAL 2 2 60 61 | + | M SAL 2 2 60 61 |
| − | M SBL 2 1 67 | + | M SBL 2 1 67 |
| − | M SMT 2 CH2OH | + | M SMT 2 CH2OH |
| − | M SBV 2 67 0.0000 -1.0213 | + | M SBV 2 67 0.0000 -1.0213 |
| − | S SKP 5 | + | S SKP 5 |
| − | ID FL5FCAGS0012 | + | ID FL5FCAGS0012 |
| − | FORMULA C38H48O23 | + | FORMULA C38H48O23 |
| − | EXACTMASS 872.258637842 | + | EXACTMASS 872.258637842 |
| − | AVERAGEMASS 872.7739200000001 | + | AVERAGEMASS 872.7739200000001 |
| − | SMILES Oc(c1)c(C(=O)2)c(OC(c(c7)ccc(c7)O)=C2OC(C(OC(O6)C(O)C(C6)(O)COC(C5O)OCC(O)(CO)5)4)OC(C(C4O)O)COC(C3O)OC(C(C(O)3)O)C)cc(OC)1 | + | SMILES Oc(c1)c(C(=O)2)c(OC(c(c7)ccc(c7)O)=C2OC(C(OC(O6)C(O)C(C6)(O)COC(C5O)OCC(O)(CO)5)4)OC(C(C4O)O)COC(C3O)OC(C(C(O)3)O)C)cc(OC)1 |
M END | M END | ||
| − | |||
Latest revision as of 09:00, 14 March 2009
Copyright: ARM project http://www.metabolome.jp/
61 67 0 0 0 0 0 0 0 0999 V2000
1.4949 4.3422 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4949 3.5172 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2093 3.1047 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9237 3.5172 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9237 4.3422 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2093 4.7547 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7804 3.1047 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0660 3.5172 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.6485 3.1047 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6485 2.2797 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0660 1.8673 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7804 2.2797 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3630 3.5172 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
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-2.0774 2.2797 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3630 1.8673 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0660 1.1246 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.7069 1.7641 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3.5245 4.6891 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.3630 1.1678 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.1990 -0.6248 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0192 -0.5336 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1479 0.2813 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6740 0.9171 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8538 0.8260 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
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50 54 1 0 0 0 0
58 59 1 0 0 0 0
14 58 1 0 0 0 0
60 61 1 0 0 0 0
51 60 1 0 0 0 0
M STY 1 1 SUP
M SLB 1 1 1
M SAL 1 2 58 59
M SBL 1 1 65
M SMT 1 ^ OCH3
M SBV 1 65 0.7144 -0.4125
M STY 1 2 SUP
M SLB 1 2 2
M SAL 2 2 60 61
M SBL 2 1 67
M SMT 2 CH2OH
M SBV 2 67 0.0000 -1.0213
S SKP 5
ID FL5FCAGS0012
FORMULA C38H48O23
EXACTMASS 872.258637842
AVERAGEMASS 872.7739200000001
SMILES Oc(c1)c(C(=O)2)c(OC(c(c7)ccc(c7)O)=C2OC(C(OC(O6)C(O)C(C6)(O)COC(C5O)OCC(O)(CO)5)4)OC(C(C4O)O)COC(C3O)OC(C(C(O)3)O)C)cc(OC)1
M END
