Mol:FL5FACGL0019
From Metabolomics.JP
(Difference between revisions)
| Line 1: | Line 1: | ||
| − | + | ||
| − | + | ||
| − | Copyright: ARM project http://www.metabolome.jp/ | + | Copyright: ARM project http://www.metabolome.jp/ |
| − | 44 48 0 0 0 0 0 0 0 0999 V2000 | + | 44 48 0 0 0 0 0 0 0 0999 V2000 |
| − | -3.5516 -0.2366 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -3.5516 -0.2366 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -3.5516 -0.8790 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -3.5516 -0.8790 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -2.9953 -1.2002 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -2.9953 -1.2002 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -2.4390 -0.8790 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -2.4390 -0.8790 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -2.4390 -0.2366 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -2.4390 -0.2366 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -2.9953 0.0846 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -2.9953 0.0846 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -1.8827 -1.2002 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -1.8827 -1.2002 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -1.3264 -0.8790 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -1.3264 -0.8790 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -1.3264 -0.2366 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -1.3264 -0.2366 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -1.8827 0.0846 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | -1.8827 0.0846 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -1.8827 -1.7010 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | -1.8827 -1.7010 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -0.6259 0.2082 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -0.6259 0.2082 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -0.0589 -0.1191 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -0.0589 -0.1191 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 0.5080 0.2082 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 0.5080 0.2082 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 0.5080 0.8629 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 0.5080 0.8629 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -0.0589 1.1902 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -0.0589 1.1902 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -0.6259 0.8629 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -0.6259 0.8629 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -2.9953 -1.8423 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | -2.9953 -1.8423 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 1.1149 1.2132 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | 1.1149 1.2132 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -0.7631 -1.2885 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | -0.7631 -1.2885 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -0.0589 1.8447 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | -0.0589 1.8447 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -4.2161 0.1470 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | -4.2161 0.1470 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 0.3503 -0.9696 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 0.3503 -0.9696 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 0.0494 -1.4906 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 0.0494 -1.4906 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 0.6279 -1.3253 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | 0.6279 -1.3253 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 1.2099 -1.4906 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 1.2099 -1.4906 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 1.5108 -0.9696 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 1.5108 -0.9696 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 0.9323 -1.1349 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 0.9323 -1.1349 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -0.2084 -1.1193 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | -0.2084 -1.1193 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 1.1705 -0.7223 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | 1.1705 -0.7223 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 1.9448 -1.2202 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | 1.9448 -1.2202 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 2.2890 1.6291 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 2.2890 1.6291 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 1.9882 1.1081 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 1.9882 1.1081 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 2.5667 1.2734 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | 2.5667 1.2734 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 3.1486 1.1081 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 3.1486 1.1081 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 3.4495 1.6291 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 3.4495 1.6291 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 2.8710 1.4639 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 2.8710 1.4639 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 1.7303 1.4794 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | 1.7303 1.4794 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 3.1092 1.8764 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | 3.1092 1.8764 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 3.8836 1.3785 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | 3.8836 1.3785 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 1.5629 -1.4639 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 1.5629 -1.4639 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 2.2773 -1.8764 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | 2.2773 -1.8764 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 3.5016 1.1348 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 3.5016 1.1348 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 4.2161 0.7223 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | 4.2161 0.7223 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 |
| − | 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 |
| − | 19 15 1 0 0 0 0 | + | 19 15 1 0 0 0 0 |
| − | 20 8 1 0 0 0 0 | + | 20 8 1 0 0 0 0 |
| − | 4 3 1 0 0 0 0 | + | 4 3 1 0 0 0 0 |
| − | 16 21 1 0 0 0 0 | + | 16 21 1 0 0 0 0 |
| − | 1 22 1 0 0 0 0 | + | 1 22 1 0 0 0 0 |
| − | 23 24 1 0 0 0 0 | + | 23 24 1 0 0 0 0 |
| − | 24 25 1 1 0 0 0 | + | 24 25 1 1 0 0 0 |
| − | 25 26 1 1 0 0 0 | + | 25 26 1 1 0 0 0 |
| − | 27 26 1 1 0 0 0 | + | 27 26 1 1 0 0 0 |
| − | 27 28 1 0 0 0 0 | + | 27 28 1 0 0 0 0 |
| − | 28 23 1 0 0 0 0 | + | 28 23 1 0 0 0 0 |
| − | 23 29 1 0 0 0 0 | + | 23 29 1 0 0 0 0 |
| − | 28 30 1 0 0 0 0 | + | 28 30 1 0 0 0 0 |
| − | 27 31 1 0 0 0 0 | + | 27 31 1 0 0 0 0 |
| − | 24 20 1 0 0 0 0 | + | 24 20 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 |
| − | 34 35 1 1 0 0 0 | + | 34 35 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 |
| − | 32 38 1 0 0 0 0 | + | 32 38 1 0 0 0 0 |
| − | 37 39 1 0 0 0 0 | + | 37 39 1 0 0 0 0 |
| − | 36 40 1 0 0 0 0 | + | 36 40 1 0 0 0 0 |
| − | 33 19 1 0 0 0 0 | + | 33 19 1 0 0 0 0 |
| − | 26 41 1 0 0 0 0 | + | 26 41 1 0 0 0 0 |
| − | 41 42 1 0 0 0 0 | + | 41 42 1 0 0 0 0 |
| − | 35 43 1 0 0 0 0 | + | 35 43 1 0 0 0 0 |
| − | 43 44 1 0 0 0 0 | + | 43 44 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 41 42 | + | M SAL 1 2 41 42 |
| − | M SBL 1 1 45 | + | M SBL 1 1 45 |
| − | M SMT 1 CH2OH | + | M SMT 1 CH2OH |
| − | M SBV 1 45 -7.6701 5.3382 | + | M SBV 1 45 -7.6701 5.3382 |
| − | M STY 1 2 SUP | + | M STY 1 2 SUP |
| − | M SLB 1 2 2 | + | M SLB 1 2 2 |
| − | M SAL 2 2 43 44 | + | M SAL 2 2 43 44 |
| − | M SBL 2 1 47 | + | M SBL 2 1 47 |
| − | M SMT 2 CH2OH | + | M SMT 2 CH2OH |
| − | M SBV 2 47 -7.6701 5.3382 | + | M SBV 2 47 -7.6701 5.3382 |
| − | S SKP 8 | + | S SKP 8 |
| − | ID FL5FACGL0019 | + | ID FL5FACGL0019 |
| − | KNApSAcK_ID C00005436 | + | KNApSAcK_ID C00005436 |
| − | NAME Quercetin 3,4'-diglucoside | + | NAME Quercetin 3,4'-diglucoside |
| − | CAS_RN 29125-80-2 | + | CAS_RN 29125-80-2 |
| − | FORMULA C27H30O17 | + | FORMULA C27H30O17 |
| − | EXACTMASS 626.148299534 | + | EXACTMASS 626.148299534 |
| − | AVERAGEMASS 626.5169000000001 | + | AVERAGEMASS 626.5169000000001 |
| − | SMILES O(C(=C(c(c5)ccc(c(O)5)OC(O4)C(C(C(O)C(CO)4)O)O)2)C(c(c(O)3)c(cc(O)c3)O2)=O)C(C(O)1)OC(C(C(O)1)O)CO | + | SMILES O(C(=C(c(c5)ccc(c(O)5)OC(O4)C(C(C(O)C(CO)4)O)O)2)C(c(c(O)3)c(cc(O)c3)O2)=O)C(C(O)1)OC(C(C(O)1)O)CO |
M END | M END | ||
| − | |||
Latest revision as of 09:00, 14 March 2009
Copyright: ARM project http://www.metabolome.jp/
44 48 0 0 0 0 0 0 0 0999 V2000
-3.5516 -0.2366 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5516 -0.8790 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9953 -1.2002 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4390 -0.8790 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4390 -0.2366 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9953 0.0846 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8827 -1.2002 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3264 -0.8790 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3264 -0.2366 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8827 0.0846 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.8827 -1.7010 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.6259 0.2082 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0589 -0.1191 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5080 0.2082 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5080 0.8629 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0589 1.1902 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6259 0.8629 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9953 -1.8423 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.1149 1.2132 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.7631 -1.2885 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.0589 1.8447 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.2161 0.1470 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.3503 -0.9696 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0494 -1.4906 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6279 -1.3253 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.2099 -1.4906 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5108 -0.9696 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9323 -1.1349 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2084 -1.1193 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.1705 -0.7223 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.9448 -1.2202 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.2890 1.6291 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9882 1.1081 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5667 1.2734 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3.1486 1.1081 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4495 1.6291 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8710 1.4639 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7303 1.4794 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3.1092 1.8764 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3.8836 1.3785 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.5629 -1.4639 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2773 -1.8764 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3.5016 1.1348 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2161 0.7223 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
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
19 15 1 0 0 0 0
20 8 1 0 0 0 0
4 3 1 0 0 0 0
16 21 1 0 0 0 0
1 22 1 0 0 0 0
23 24 1 0 0 0 0
24 25 1 1 0 0 0
25 26 1 1 0 0 0
27 26 1 1 0 0 0
27 28 1 0 0 0 0
28 23 1 0 0 0 0
23 29 1 0 0 0 0
28 30 1 0 0 0 0
27 31 1 0 0 0 0
24 20 1 0 0 0 0
32 33 1 0 0 0 0
33 34 1 1 0 0 0
34 35 1 1 0 0 0
36 35 1 1 0 0 0
36 37 1 0 0 0 0
37 32 1 0 0 0 0
32 38 1 0 0 0 0
37 39 1 0 0 0 0
36 40 1 0 0 0 0
33 19 1 0 0 0 0
26 41 1 0 0 0 0
41 42 1 0 0 0 0
35 43 1 0 0 0 0
43 44 1 0 0 0 0
M STY 1 1 SUP
M SLB 1 1 1
M SAL 1 2 41 42
M SBL 1 1 45
M SMT 1 CH2OH
M SBV 1 45 -7.6701 5.3382
M STY 1 2 SUP
M SLB 1 2 2
M SAL 2 2 43 44
M SBL 2 1 47
M SMT 2 CH2OH
M SBV 2 47 -7.6701 5.3382
S SKP 8
ID FL5FACGL0019
KNApSAcK_ID C00005436
NAME Quercetin 3,4'-diglucoside
CAS_RN 29125-80-2
FORMULA C27H30O17
EXACTMASS 626.148299534
AVERAGEMASS 626.5169000000001
SMILES O(C(=C(c(c5)ccc(c(O)5)OC(O4)C(C(C(O)C(CO)4)O)O)2)C(c(c(O)3)c(cc(O)c3)O2)=O)C(C(O)1)OC(C(C(O)1)O)CO
M END
