Mol:FL5FFGGS0003
From Metabolomics.JP
(Difference between revisions)
| Line 1: | Line 1: | ||
| − | + | ||
| − | + | ||
| − | Copyright: ARM project http://www.metabolome.jp/ | + | Copyright: ARM project http://www.metabolome.jp/ |
| − | 37 40 0 0 0 0 0 0 0 0999 V2000 | + | 37 40 0 0 0 0 0 0 0 0999 V2000 |
| − | -2.1416 0.6284 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -2.1416 0.6284 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -2.1416 -0.0140 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -2.1416 -0.0140 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -1.5853 -0.3352 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -1.5853 -0.3352 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -1.0290 -0.0140 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -1.0290 -0.0140 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -1.0290 0.6284 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -1.0290 0.6284 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -1.5853 0.9495 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -1.5853 0.9495 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -0.4727 -0.3352 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -0.4727 -0.3352 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 0.0836 -0.0140 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 0.0836 -0.0140 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 0.0836 0.6284 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 0.0836 0.6284 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -0.4727 0.9495 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | -0.4727 0.9495 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -0.4727 -0.8360 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | -0.4727 -0.8360 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 0.6397 0.9494 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 0.6397 0.9494 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 1.2067 0.6221 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 1.2067 0.6221 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 1.7737 0.9494 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 1.7737 0.9494 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 1.7737 1.6041 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 1.7737 1.6041 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 1.2067 1.9315 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 1.2067 1.9315 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 0.6397 1.6041 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 0.6397 1.6041 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -1.5853 -0.9773 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | -1.5853 -0.9773 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 0.6397 -0.3351 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | 0.6397 -0.3351 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 2.6397 2.1041 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | 2.6397 2.1041 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 1.4521 -1.5792 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 | + | 1.4521 -1.5792 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 |
| − | 2.0803 -1.9419 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 | + | 2.0803 -1.9419 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 |
| − | 1.8810 -1.2444 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 | + | 1.8810 -1.2444 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 |
| − | 2.0803 -0.5427 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | 2.0803 -0.5427 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 1.4521 -0.1799 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 | + | 1.4521 -0.1799 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 |
| − | 1.6514 -0.8774 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 | + | 1.6514 -0.8774 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 |
| − | 2.4217 -0.8774 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | 2.4217 -0.8774 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 1.6135 -2.1814 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | 1.6135 -2.1814 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 1.9288 -2.5076 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | 1.9288 -2.5076 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 2.5012 -1.6025 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 2.5012 -1.6025 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -2.6977 0.9494 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | -2.6977 0.9494 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 1.4901 2.5076 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | 1.4901 2.5076 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 1.9315 3.4049 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 1.9315 3.4049 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 2.7737 0.9494 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | 2.7737 0.9494 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 3.7737 0.9494 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 3.7737 0.9494 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -1.3073 1.5226 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | -1.3073 1.5226 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -0.8709 2.4223 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -0.8709 2.4223 0.0000 C 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 |
| − | 8 19 1 0 0 0 0 | + | 8 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 |
| − | 26 27 1 0 0 0 0 | + | 26 27 1 0 0 0 0 |
| − | 21 28 1 0 0 0 0 | + | 21 28 1 0 0 0 0 |
| − | 22 29 1 0 0 0 0 | + | 22 29 1 0 0 0 0 |
| − | 23 30 1 0 0 0 0 | + | 23 30 1 0 0 0 0 |
| − | 25 19 1 0 0 0 0 | + | 25 19 1 0 0 0 0 |
| − | 1 31 1 0 0 0 0 | + | 1 31 1 0 0 0 0 |
| − | 16 32 1 0 0 0 0 | + | 16 32 1 0 0 0 0 |
| − | 32 33 1 0 0 0 0 | + | 32 33 1 0 0 0 0 |
| − | 14 34 1 0 0 0 0 | + | 14 34 1 0 0 0 0 |
| − | 34 35 1 0 0 0 0 | + | 34 35 1 0 0 0 0 |
| − | 6 36 1 0 0 0 0 | + | 6 36 1 0 0 0 0 |
| − | 36 37 1 0 0 0 0 | + | 36 37 1 0 0 0 0 |
| − | M STY 1 3 SUP | + | M STY 1 3 SUP |
| − | M SLB 1 3 3 | + | M SLB 1 3 3 |
| − | M SAL 3 2 36 37 | + | M SAL 3 2 36 37 |
| − | M SBL 3 1 39 | + | M SBL 3 1 39 |
| − | M SMT 3 OCH3 | + | M SMT 3 OCH3 |
| − | M SVB 3 39 -1.3073 1.5226 | + | M SVB 3 39 -1.3073 1.5226 |
| − | M STY 1 2 SUP | + | M STY 1 2 SUP |
| − | M SLB 1 2 2 | + | M SLB 1 2 2 |
| − | M SAL 2 2 34 35 | + | M SAL 2 2 34 35 |
| − | M SBL 2 1 37 | + | M SBL 2 1 37 |
| − | M SMT 2 OCH3 | + | M SMT 2 OCH3 |
| − | M SVB 2 37 1.9832 0.7432 | + | M SVB 2 37 1.9832 0.7432 |
| − | M STY 1 1 SUP | + | M STY 1 1 SUP |
| − | M SLB 1 1 1 | + | M SLB 1 1 1 |
| − | M SAL 1 2 32 33 | + | M SAL 1 2 32 33 |
| − | M SBL 1 1 35 | + | M SBL 1 1 35 |
| − | M SMT 1 OCH3 | + | M SMT 1 OCH3 |
| − | M SVB 1 35 1.4901 2.5076 | + | M SVB 1 35 1.4901 2.5076 |
| − | S SKP 8 | + | S SKP 8 |
| − | ID FL5FFGGS0003 | + | ID FL5FFGGS0003 |
| − | KNApSAcK_ID C00005796 | + | KNApSAcK_ID C00005796 |
| − | NAME Hibiscetin 8,3',5'-trimethyl ether 3-rhamnoside;8-Hydroxymyricetin 8,3',5'-trimethyl ether 3-rhamnoside;3-[(6-Deoxy-alpha-L-mannopyranosyl)oxy]-5,7-dihydroxy-2-(4-hydroxy-3,5-dimethoxyphenyl)-8-methoxy-4H-1-benzopyran-4-one | + | NAME Hibiscetin 8,3',5'-trimethyl ether 3-rhamnoside;8-Hydroxymyricetin 8,3',5'-trimethyl ether 3-rhamnoside;3-[(6-Deoxy-alpha-L-mannopyranosyl)oxy]-5,7-dihydroxy-2-(4-hydroxy-3,5-dimethoxyphenyl)-8-methoxy-4H-1-benzopyran-4-one |
| − | CAS_RN 167499-83-4 | + | CAS_RN 167499-83-4 |
| − | FORMULA C24H26O13 | + | FORMULA C24H26O13 |
| − | EXACTMASS 522.137340918 | + | EXACTMASS 522.137340918 |
| − | AVERAGEMASS 522.45544 | + | AVERAGEMASS 522.45544 |
| − | SMILES [C@H]([C@@H]1O)(O)[C@@H](C(C)O[C@@H]1OC(=C3c(c4)cc(c(c4OC)O)OC)C(c(c2O3)c(cc(c2OC)O)O)=O)O | + | SMILES [C@H]([C@@H]1O)(O)[C@@H](C(C)O[C@@H]1OC(=C3c(c4)cc(c(c4OC)O)OC)C(c(c2O3)c(cc(c2OC)O)O)=O)O |
M END | M END | ||
| − | |||
Latest revision as of 09:00, 14 March 2009
Copyright: ARM project http://www.metabolome.jp/
37 40 0 0 0 0 0 0 0 0999 V2000
-2.1416 0.6284 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1416 -0.0140 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5853 -0.3352 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0290 -0.0140 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0290 0.6284 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5853 0.9495 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4727 -0.3352 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0836 -0.0140 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0836 0.6284 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4727 0.9495 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.4727 -0.8360 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.6397 0.9494 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2067 0.6221 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7737 0.9494 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7737 1.6041 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2067 1.9315 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6397 1.6041 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5853 -0.9773 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.6397 -0.3351 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.6397 2.1041 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.4521 -1.5792 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
2.0803 -1.9419 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
1.8810 -1.2444 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0
2.0803 -0.5427 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.4521 -0.1799 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
1.6514 -0.8774 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
2.4217 -0.8774 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.6135 -2.1814 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.9288 -2.5076 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.5012 -1.6025 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6977 0.9494 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.4901 2.5076 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.9315 3.4049 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7737 0.9494 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3.7737 0.9494 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3073 1.5226 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.8709 2.4223 0.0000 C 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
8 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
26 27 1 0 0 0 0
21 28 1 0 0 0 0
22 29 1 0 0 0 0
23 30 1 0 0 0 0
25 19 1 0 0 0 0
1 31 1 0 0 0 0
16 32 1 0 0 0 0
32 33 1 0 0 0 0
14 34 1 0 0 0 0
34 35 1 0 0 0 0
6 36 1 0 0 0 0
36 37 1 0 0 0 0
M STY 1 3 SUP
M SLB 1 3 3
M SAL 3 2 36 37
M SBL 3 1 39
M SMT 3 OCH3
M SVB 3 39 -1.3073 1.5226
M STY 1 2 SUP
M SLB 1 2 2
M SAL 2 2 34 35
M SBL 2 1 37
M SMT 2 OCH3
M SVB 2 37 1.9832 0.7432
M STY 1 1 SUP
M SLB 1 1 1
M SAL 1 2 32 33
M SBL 1 1 35
M SMT 1 OCH3
M SVB 1 35 1.4901 2.5076
S SKP 8
ID FL5FFGGS0003
KNApSAcK_ID C00005796
NAME Hibiscetin 8,3',5'-trimethyl ether 3-rhamnoside;8-Hydroxymyricetin 8,3',5'-trimethyl ether 3-rhamnoside;3-[(6-Deoxy-alpha-L-mannopyranosyl)oxy]-5,7-dihydroxy-2-(4-hydroxy-3,5-dimethoxyphenyl)-8-methoxy-4H-1-benzopyran-4-one
CAS_RN 167499-83-4
FORMULA C24H26O13
EXACTMASS 522.137340918
AVERAGEMASS 522.45544
SMILES [C@H]([C@@H]1O)(O)[C@@H](C(C)O[C@@H]1OC(=C3c(c4)cc(c(c4OC)O)OC)C(c(c2O3)c(cc(c2OC)O)O)=O)O
M END
