Mol:FL3FACCS0025
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 |
| − | -0.8095 -0.8988 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -0.8095 -0.8988 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -0.8095 -1.5412 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -0.8095 -1.5412 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -0.2532 -1.8623 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -0.2532 -1.8623 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 0.3031 -1.5412 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 0.3031 -1.5412 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 0.3031 -0.8988 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 0.3031 -0.8988 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -0.2532 -0.5776 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -0.2532 -0.5776 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 0.8594 -1.8623 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 0.8594 -1.8623 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 1.4157 -1.5412 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 1.4157 -1.5412 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 1.4157 -0.8988 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 1.4157 -0.8988 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 0.8594 -0.5776 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | 0.8594 -0.5776 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 0.8594 -2.3632 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | 0.8594 -2.3632 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -1.3656 -0.5777 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | -1.3656 -0.5777 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 2.0337 -0.5571 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 2.0337 -0.5571 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 2.6199 -0.8956 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 2.6199 -0.8956 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 3.2061 -0.5571 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 3.2061 -0.5571 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 3.2061 0.1198 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 3.2061 0.1198 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 2.6199 0.4582 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 2.6199 0.4582 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 2.0337 0.1198 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 2.0337 0.1198 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 3.7920 0.4580 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | 3.7920 0.4580 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -0.0284 1.9006 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -0.0284 1.9006 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -0.6340 1.4418 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -0.6340 1.4418 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -0.3771 0.7812 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -0.3771 0.7812 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -0.3702 0.1437 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -0.3702 0.1437 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 0.0932 0.6069 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | 0.0932 0.6069 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -0.2119 1.1849 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -0.2119 1.1849 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -0.1902 2.5045 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | -0.1902 2.5045 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -0.6688 2.1570 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | -0.6688 2.1570 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -1.0125 0.4026 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | -1.0125 0.4026 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -3.2782 0.5832 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -3.2782 0.5832 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -2.9070 0.0933 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -2.9070 0.0933 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -2.3725 0.3011 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -2.3725 0.3011 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -1.8567 0.3067 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -1.8567 0.3067 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -2.2315 0.6815 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | -2.2315 0.6815 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -2.6991 0.4347 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -2.6991 0.4347 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -3.7920 0.2866 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | -3.7920 0.2866 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -3.4856 0.0651 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | -3.4856 0.0651 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -2.0662 -0.2130 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | -2.0662 -0.2130 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 3.7920 -0.8954 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | 3.7920 -0.8954 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -0.2532 -2.5045 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | -0.2532 -2.5045 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -3.0976 1.2189 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -3.0976 1.2189 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -2.3007 1.0054 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | -2.3007 1.0054 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 0.3034 1.4824 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 0.3034 1.4824 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 1.0179 1.0699 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | 1.0179 1.0699 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 |
| − | 29 30 1 1 0 0 0 | + | 29 30 1 1 0 0 0 |
| − | 30 31 1 1 0 0 0 | + | 30 31 1 1 0 0 0 |
| − | 32 31 1 1 0 0 0 | + | 32 31 1 1 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 29 1 0 0 0 0 | + | 34 29 1 0 0 0 0 |
| − | 29 35 1 0 0 0 0 | + | 29 35 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 28 1 0 0 0 0 | + | 32 28 1 0 0 0 0 |
| − | 15 38 1 0 0 0 0 | + | 15 38 1 0 0 0 0 |
| − | 3 39 1 0 0 0 0 | + | 3 39 1 0 0 0 0 |
| − | 34 40 1 0 0 0 0 | + | 34 40 1 0 0 0 0 |
| − | 40 41 1 0 0 0 0 | + | 40 41 1 0 0 0 0 |
| − | 25 42 1 0 0 0 0 | + | 25 42 1 0 0 0 0 |
| − | 42 43 1 0 0 0 0 | + | 42 43 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 44 | + | M SBL 1 1 44 |
| − | M SMT 1 ^CH2OH | + | M SMT 1 ^CH2OH |
| − | M SBV 1 44 -6.8550 6.1966 | + | M SBV 1 44 -6.8550 6.1966 |
| − | 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 SBV 2 46 -5.9413 5.7100 | + | M SBV 2 46 -5.9413 5.7100 |
| − | S SKP 8 | + | S SKP 8 |
| − | ID FL3FACCS0025 | + | ID FL3FACCS0025 |
| − | KNApSAcK_ID C00006200 | + | KNApSAcK_ID C00006200 |
| − | NAME Flavocannabiside | + | NAME Flavocannabiside |
| − | CAS_RN 64661-76-3 | + | CAS_RN 64661-76-3 |
| − | FORMULA C27H30O16 | + | FORMULA C27H30O16 |
| − | EXACTMASS 610.153384912 | + | EXACTMASS 610.153384912 |
| − | AVERAGEMASS 610.5175 | + | AVERAGEMASS 610.5175 |
| − | SMILES C(C(C1O)OC(OC(C(O)2)C(c(c34)c(cc(c3C(C=C(c(c5)ccc(O)c5O)O4)=O)O)O)OC(C2O)CO)C(O)C(O)1)O | + | SMILES C(C(C1O)OC(OC(C(O)2)C(c(c34)c(cc(c3C(C=C(c(c5)ccc(O)c5O)O4)=O)O)O)OC(C2O)CO)C(O)C(O)1)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
-0.8095 -0.8988 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8095 -1.5412 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2532 -1.8623 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3031 -1.5412 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3031 -0.8988 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2532 -0.5776 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8594 -1.8623 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4157 -1.5412 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4157 -0.8988 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8594 -0.5776 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.8594 -2.3632 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.3656 -0.5777 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.0337 -0.5571 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6199 -0.8956 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2061 -0.5571 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2061 0.1198 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6199 0.4582 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0337 0.1198 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7920 0.4580 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.0284 1.9006 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6340 1.4418 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3771 0.7812 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3702 0.1437 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0932 0.6069 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.2119 1.1849 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1902 2.5045 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.6688 2.1570 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.0125 0.4026 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.2782 0.5832 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9070 0.0933 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3725 0.3011 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8567 0.3067 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2315 0.6815 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.6991 0.4347 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7920 0.2866 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.4856 0.0651 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.0662 -0.2130 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3.7920 -0.8954 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.2532 -2.5045 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.0976 1.2189 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3007 1.0054 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.3034 1.4824 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0179 1.0699 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
29 30 1 1 0 0 0
30 31 1 1 0 0 0
32 31 1 1 0 0 0
32 33 1 0 0 0 0
33 34 1 0 0 0 0
34 29 1 0 0 0 0
29 35 1 0 0 0 0
30 36 1 0 0 0 0
31 37 1 0 0 0 0
32 28 1 0 0 0 0
15 38 1 0 0 0 0
3 39 1 0 0 0 0
34 40 1 0 0 0 0
40 41 1 0 0 0 0
25 42 1 0 0 0 0
42 43 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 44
M SMT 1 ^CH2OH
M SBV 1 44 -6.8550 6.1966
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 SBV 2 46 -5.9413 5.7100
S SKP 8
ID FL3FACCS0025
KNApSAcK_ID C00006200
NAME Flavocannabiside
CAS_RN 64661-76-3
FORMULA C27H30O16
EXACTMASS 610.153384912
AVERAGEMASS 610.5175
SMILES C(C(C1O)OC(OC(C(O)2)C(c(c34)c(cc(c3C(C=C(c(c5)ccc(O)c5O)O4)=O)O)O)OC(C2O)CO)C(O)C(O)1)O
M END
