Mol:FL5FAAGL0006
From Metabolomics.JP
(Difference between revisions)
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| − | Copyright: ARM project http://www.metabolome.jp/ | + | Copyright: ARM project http://www.metabolome.jp/ |
| − | 43 47 0 0 0 0 0 0 0 0999 V2000 | + | 43 47 0 0 0 0 0 0 0 0999 V2000 |
| − | -2.8168 1.6628 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -2.8168 1.6628 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -2.8168 1.0205 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -2.8168 1.0205 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -2.2605 0.6993 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -2.2605 0.6993 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -1.7042 1.0205 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -1.7042 1.0205 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -1.7042 1.6628 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -1.7042 1.6628 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -2.2605 1.9840 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -2.2605 1.9840 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -1.1479 0.6993 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -1.1479 0.6993 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -0.5916 1.0205 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -0.5916 1.0205 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -0.5916 1.6628 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -0.5916 1.6628 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -1.1479 1.9840 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | -1.1479 1.9840 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -1.1479 0.1985 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | -1.1479 0.1985 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -0.0355 1.9839 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -0.0355 1.9839 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 0.5314 1.6566 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 0.5314 1.6566 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 1.0984 1.9839 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 1.0984 1.9839 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 1.0984 2.6386 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 1.0984 2.6386 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 0.5314 2.9659 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 0.5314 2.9659 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -0.0355 2.6386 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -0.0355 2.6386 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -2.2605 0.0572 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | -2.2605 0.0572 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -3.3729 1.9839 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | -3.3729 1.9839 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 1.6652 2.9658 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | 1.6652 2.9658 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -0.1513 -1.5966 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 | + | -0.1513 -1.5966 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 |
| − | 0.4770 -1.9593 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 | + | 0.4770 -1.9593 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 |
| − | 0.2776 -1.2618 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 | + | 0.2776 -1.2618 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 |
| − | 0.4770 -0.5601 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 | + | 0.4770 -0.5601 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 |
| − | -0.1513 -0.1973 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 | + | -0.1513 -0.1973 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 |
| − | 0.0480 -0.8948 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | 0.0480 -0.8948 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -0.1513 0.4506 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | -0.1513 0.4506 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 0.3151 0.0439 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | 0.3151 0.0439 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 0.7396 -1.5285 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | 0.7396 -1.5285 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 1.3288 0.4872 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 | + | 1.3288 0.4872 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 |
| − | 1.8444 -0.1934 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 | + | 1.8444 -0.1934 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 |
| − | 2.5869 0.0953 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 | + | 2.5869 0.0953 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 |
| − | 3.3034 0.1031 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 | + | 3.3034 0.1031 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 |
| − | 2.7827 0.6238 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 | + | 2.7827 0.6238 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 |
| − | 2.1332 0.2810 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | 2.1332 0.2810 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 1.0406 -0.2325 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | 1.0406 -0.2325 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 2.8818 -0.6819 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | 2.8818 -0.6819 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 3.6902 -0.0004 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | 3.6902 -0.0004 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 0.2256 -2.3946 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | 0.2256 -2.3946 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -1.1081 -2.9659 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -1.1081 -2.9659 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -1.5206 -2.2515 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | -1.5206 -2.2515 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 3.5396 1.2773 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 3.5396 1.2773 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 4.4840 0.9486 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | 4.4840 0.9486 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 |
| − | 9 12 1 0 0 0 0 | + | 9 12 1 0 0 0 0 |
| − | 12 13 2 0 0 0 0 | + | 12 13 2 0 0 0 0 |
| − | 13 14 1 0 0 0 0 | + | 13 14 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 12 1 0 0 0 0 | + | 17 12 1 0 0 0 0 |
| − | 3 18 1 0 0 0 0 | + | 3 18 1 0 0 0 0 |
| − | 1 19 1 0 0 0 0 | + | 1 19 1 0 0 0 0 |
| − | 15 20 1 0 0 0 0 | + | 15 20 1 0 0 0 0 |
| − | 22 21 1 1 0 0 0 | + | 22 21 1 1 0 0 0 |
| − | 22 23 1 0 0 0 0 | + | 22 23 1 0 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 26 1 1 0 0 0 | + | 25 26 1 1 0 0 0 |
| − | 26 21 1 1 0 0 0 | + | 26 21 1 1 0 0 0 |
| − | 25 27 1 0 0 0 0 | + | 25 27 1 0 0 0 0 |
| − | 24 28 1 0 0 0 0 | + | 24 28 1 0 0 0 0 |
| − | 23 29 1 0 0 0 0 | + | 23 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 |
| − | 31 36 1 0 0 0 0 | + | 31 36 1 0 0 0 0 |
| − | 32 37 1 0 0 0 0 | + | 32 37 1 0 0 0 0 |
| − | 30 28 1 0 0 0 0 | + | 30 28 1 0 0 0 0 |
| − | 33 38 1 0 0 0 0 | + | 33 38 1 0 0 0 0 |
| − | 22 39 1 0 0 0 0 | + | 22 39 1 0 0 0 0 |
| − | 27 8 1 0 0 0 0 | + | 27 8 1 0 0 0 0 |
| − | 21 40 1 0 0 0 0 | + | 21 40 1 0 0 0 0 |
| − | 40 41 1 0 0 0 0 | + | 40 41 1 0 0 0 0 |
| − | 34 42 1 0 0 0 0 | + | 34 42 1 0 0 0 0 |
| − | 42 43 1 0 0 0 0 | + | 42 43 1 0 0 0 0 |
| − | M STY 1 2 SUP | + | M STY 1 2 SUP |
| − | M SLB 1 2 2 | + | M SLB 1 2 2 |
| − | M SAL 2 2 42 43 | + | M SAL 2 2 42 43 |
| − | M SBL 2 1 46 | + | M SBL 2 1 46 |
| − | M SMT 2 CH2OH | + | M SMT 2 CH2OH |
| − | M SVB 2 46 3.3729 0.0149 | + | M SVB 2 46 3.3729 0.0149 |
| − | 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 44 | + | M SBL 1 1 44 |
| − | M SMT 1 CH2OH | + | M SMT 1 CH2OH |
| − | M SVB 1 44 -1.1081 -2.9659 | + | M SVB 1 44 -1.1081 -2.9659 |
| − | S SKP 8 | + | S SKP 8 |
| − | ID FL5FAAGL0006 | + | ID FL5FAAGL0006 |
| − | KNApSAcK_ID C00005164 | + | KNApSAcK_ID C00005164 |
| − | NAME Camelliaside C | + | NAME Camelliaside C |
| − | CAS_RN 152390-63-1 | + | CAS_RN 152390-63-1 |
| − | FORMULA C27H30O16 | + | FORMULA C27H30O16 |
| − | EXACTMASS 610.153384912 | + | EXACTMASS 610.153384912 |
| − | AVERAGEMASS 610.5175 | + | AVERAGEMASS 610.5175 |
| − | SMILES c(O)(c5)cc(c(c25)C(C(O[C@@H](C3O[C@H]([C@@H]4O)OC([C@H]([C@H]4O)O)CO)O[C@H](CO)[C@@H](C(O)3)O)=C(O2)c(c1)ccc(c1)O)=O)O | + | SMILES c(O)(c5)cc(c(c25)C(C(O[C@@H](C3O[C@H]([C@@H]4O)OC([C@H]([C@H]4O)O)CO)O[C@H](CO)[C@@H](C(O)3)O)=C(O2)c(c1)ccc(c1)O)=O)O |
M END | M END | ||
| − | |||
Latest revision as of 09:00, 14 March 2009
Copyright: ARM project http://www.metabolome.jp/
43 47 0 0 0 0 0 0 0 0999 V2000
-2.8168 1.6628 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8168 1.0205 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2605 0.6993 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7042 1.0205 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7042 1.6628 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2605 1.9840 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1479 0.6993 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5916 1.0205 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5916 1.6628 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1479 1.9840 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.1479 0.1985 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.0355 1.9839 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5314 1.6566 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0984 1.9839 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0984 2.6386 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5314 2.9659 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0355 2.6386 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2605 0.0572 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.3729 1.9839 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.6652 2.9658 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.1513 -1.5966 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
0.4770 -1.9593 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
0.2776 -1.2618 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0
0.4770 -0.5601 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0
-0.1513 -0.1973 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
0.0480 -0.8948 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.1513 0.4506 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.3151 0.0439 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.7396 -1.5285 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.3288 0.4872 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
1.8444 -0.1934 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
2.5869 0.0953 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
3.3034 0.1031 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
2.7827 0.6238 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0
2.1332 0.2810 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.0406 -0.2325 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.8818 -0.6819 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3.6902 -0.0004 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.2256 -2.3946 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.1081 -2.9659 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5206 -2.2515 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3.5396 1.2773 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4840 0.9486 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
9 12 1 0 0 0 0
12 13 2 0 0 0 0
13 14 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 12 1 0 0 0 0
3 18 1 0 0 0 0
1 19 1 0 0 0 0
15 20 1 0 0 0 0
22 21 1 1 0 0 0
22 23 1 0 0 0 0
23 24 1 0 0 0 0
24 25 1 0 0 0 0
25 26 1 1 0 0 0
26 21 1 1 0 0 0
25 27 1 0 0 0 0
24 28 1 0 0 0 0
23 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
31 36 1 0 0 0 0
32 37 1 0 0 0 0
30 28 1 0 0 0 0
33 38 1 0 0 0 0
22 39 1 0 0 0 0
27 8 1 0 0 0 0
21 40 1 0 0 0 0
40 41 1 0 0 0 0
34 42 1 0 0 0 0
42 43 1 0 0 0 0
M STY 1 2 SUP
M SLB 1 2 2
M SAL 2 2 42 43
M SBL 2 1 46
M SMT 2 CH2OH
M SVB 2 46 3.3729 0.0149
M STY 1 1 SUP
M SLB 1 1 1
M SAL 1 2 40 41
M SBL 1 1 44
M SMT 1 CH2OH
M SVB 1 44 -1.1081 -2.9659
S SKP 8
ID FL5FAAGL0006
KNApSAcK_ID C00005164
NAME Camelliaside C
CAS_RN 152390-63-1
FORMULA C27H30O16
EXACTMASS 610.153384912
AVERAGEMASS 610.5175
SMILES c(O)(c5)cc(c(c25)C(C(O[C@@H](C3O[C@H]([C@@H]4O)OC([C@H]([C@H]4O)O)CO)O[C@H](CO)[C@@H](C(O)3)O)=C(O2)c(c1)ccc(c1)O)=O)O
M END
