Mol:FL5FECGS0029
From Metabolomics.JP
(Difference between revisions)
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| − | 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 |
| − | -0.9672 -0.1760 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -0.9672 -0.1760 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -0.9672 -0.8183 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -0.9672 -0.8183 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -0.4109 -1.1395 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -0.4109 -1.1395 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 0.1454 -0.8183 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 0.1454 -0.8183 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 0.1454 -0.1760 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 0.1454 -0.1760 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -0.4109 0.1452 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -0.4109 0.1452 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 0.7017 -1.1395 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 0.7017 -1.1395 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 1.2580 -0.8183 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 1.2580 -0.8183 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 1.2580 -0.1760 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 1.2580 -0.1760 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 0.7017 0.1452 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | 0.7017 0.1452 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 0.7017 -1.6403 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | 0.7017 -1.6403 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 1.8141 0.1451 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 1.8141 0.1451 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 2.3811 -0.1822 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 2.3811 -0.1822 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 2.9480 0.1451 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 2.9480 0.1451 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 2.9480 0.7998 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 2.9480 0.7998 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 2.3811 1.1271 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 2.3811 1.1271 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 1.8141 0.7998 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 1.8141 0.7998 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -1.5233 0.1451 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | -1.5233 0.1451 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -0.4109 -1.7816 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | -0.4109 -1.7816 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 2.3811 1.7816 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | 2.3811 1.7816 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -3.7625 -0.1676 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 | + | -3.7625 -0.1676 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 |
| − | -3.3356 -0.7311 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 | + | -3.3356 -0.7311 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 |
| − | -2.7208 -0.4921 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 | + | -2.7208 -0.4921 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 |
| − | -2.1387 -0.6297 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 | + | -2.1387 -0.6297 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 |
| − | -2.5586 -0.0545 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | -2.5586 -0.0545 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -3.1866 -0.2800 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 | + | -3.1866 -0.2800 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 |
| − | -4.3114 -0.1196 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | -4.3114 -0.1196 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -4.0011 -0.7635 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | -4.0011 -0.7635 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -3.0628 -1.4318 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | -3.0628 -1.4318 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 2.1240 -1.3183 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | 2.1240 -1.3183 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 2.9901 -1.8182 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 2.9901 -1.8182 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -1.5508 -1.3589 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | -1.5508 -1.3589 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -2.2844 -2.0385 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -2.2844 -2.0385 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 3.5254 1.1331 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | 3.5254 1.1331 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 4.2398 0.7206 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 4.2398 0.7206 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -3.4219 0.4458 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -3.4219 0.4458 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -4.3999 0.6544 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | -4.3999 0.6544 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 |
| − | 1 18 1 0 0 0 0 | + | 1 18 1 0 0 0 0 |
| − | 3 19 1 0 0 0 0 | + | 3 19 1 0 0 0 0 |
| − | 16 20 1 0 0 0 0 | + | 16 20 1 0 0 0 0 |
| − | 21 22 1 1 0 0 0 | + | 21 22 1 1 0 0 0 |
| − | 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 |
| − | 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 |
| − | 23 29 1 0 0 0 0 | + | 23 29 1 0 0 0 0 |
| − | 24 18 1 0 0 0 0 | + | 24 18 1 0 0 0 0 |
| − | 8 30 1 0 0 0 0 | + | 8 30 1 0 0 0 0 |
| − | 30 31 1 0 0 0 0 | + | 30 31 1 0 0 0 0 |
| − | 2 32 1 0 0 0 0 | + | 2 32 1 0 0 0 0 |
| − | 32 33 1 0 0 0 0 | + | 32 33 1 0 0 0 0 |
| − | 15 34 1 0 0 0 0 | + | 15 34 1 0 0 0 0 |
| − | 34 35 1 0 0 0 0 | + | 34 35 1 0 0 0 0 |
| − | 26 36 1 0 0 0 0 | + | 26 36 1 0 0 0 0 |
| − | 36 37 1 0 0 0 0 | + | 36 37 1 0 0 0 0 |
| − | M STY 1 4 SUP | + | M STY 1 4 SUP |
| − | M SLB 1 4 4 | + | M SLB 1 4 4 |
| − | M SAL 4 2 36 37 | + | M SAL 4 2 36 37 |
| − | M SBL 4 1 39 | + | M SBL 4 1 39 |
| − | M SMT 4 CH2OH | + | M SMT 4 CH2OH |
| − | M SVB 4 39 -3.4219 0.4458 | + | M SVB 4 39 -3.4219 0.4458 |
| − | M STY 1 3 SUP | + | M STY 1 3 SUP |
| − | M SLB 1 3 3 | + | M SLB 1 3 3 |
| − | M SAL 3 2 34 35 | + | M SAL 3 2 34 35 |
| − | M SBL 3 1 37 | + | M SBL 3 1 37 |
| − | M SMT 3 OCH3 | + | M SMT 3 OCH3 |
| − | M SVB 3 37 3.5254 1.1331 | + | M SVB 3 37 3.5254 1.1331 |
| − | M STY 1 2 SUP | + | M STY 1 2 SUP |
| − | M SLB 1 2 2 | + | M SLB 1 2 2 |
| − | M SAL 2 2 32 33 | + | M SAL 2 2 32 33 |
| − | M SBL 2 1 35 | + | M SBL 2 1 35 |
| − | M SMT 2 OCH3 | + | M SMT 2 OCH3 |
| − | M SVB 2 35 -1.5508 -1.3589 | + | M SVB 2 35 -1.5508 -1.3589 |
| − | M STY 1 1 SUP | + | M STY 1 1 SUP |
| − | M SLB 1 1 1 | + | M SLB 1 1 1 |
| − | M SAL 1 2 30 31 | + | M SAL 1 2 30 31 |
| − | M SBL 1 1 33 | + | M SBL 1 1 33 |
| − | M SMT 1 OCH3 | + | M SMT 1 OCH3 |
| − | M SVB 1 33 1.4569 -1.0246 | + | M SVB 1 33 1.4569 -1.0246 |
| − | S SKP 8 | + | S SKP 8 |
| − | ID FL5FECGS0029 | + | ID FL5FECGS0029 |
| − | KNApSAcK_ID C00005675 | + | KNApSAcK_ID C00005675 |
| − | NAME Centaurein | + | NAME Centaurein |
| − | CAS_RN 35595-03-0 | + | CAS_RN 35595-03-0 |
| − | FORMULA C24H26O13 | + | FORMULA C24H26O13 |
| − | EXACTMASS 522.137340918 | + | EXACTMASS 522.137340918 |
| − | AVERAGEMASS 522.45544 | + | AVERAGEMASS 522.45544 |
| − | SMILES c(c4O)(C2=O)c(cc(c4OC)O[C@@H]([C@H]3O)OC(CO)[C@H](O)[C@@H]3O)OC(=C(OC)2)c(c1)ccc(c1O)OC | + | SMILES c(c4O)(C2=O)c(cc(c4OC)O[C@@H]([C@H]3O)OC(CO)[C@H](O)[C@@H]3O)OC(=C(OC)2)c(c1)ccc(c1O)OC |
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
-0.9672 -0.1760 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9672 -0.8183 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4109 -1.1395 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1454 -0.8183 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1454 -0.1760 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4109 0.1452 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7017 -1.1395 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2580 -0.8183 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2580 -0.1760 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7017 0.1452 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.7017 -1.6403 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.8141 0.1451 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3811 -0.1822 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9480 0.1451 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9480 0.7998 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3811 1.1271 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8141 0.7998 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5233 0.1451 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.4109 -1.7816 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.3811 1.7816 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.7625 -0.1676 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.3356 -0.7311 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.7208 -0.4921 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.1387 -0.6297 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.5586 -0.0545 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.1866 -0.2800 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0
-4.3114 -0.1196 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.0011 -0.7635 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.0628 -1.4318 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.1240 -1.3183 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.9901 -1.8182 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5508 -1.3589 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.2844 -2.0385 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5254 1.1331 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
4.2398 0.7206 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4219 0.4458 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.3999 0.6544 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
1 18 1 0 0 0 0
3 19 1 0 0 0 0
16 20 1 0 0 0 0
21 22 1 1 0 0 0
22 23 1 1 0 0 0
24 23 1 1 0 0 0
24 25 1 0 0 0 0
25 26 1 0 0 0 0
26 21 1 0 0 0 0
21 27 1 0 0 0 0
22 28 1 0 0 0 0
23 29 1 0 0 0 0
24 18 1 0 0 0 0
8 30 1 0 0 0 0
30 31 1 0 0 0 0
2 32 1 0 0 0 0
32 33 1 0 0 0 0
15 34 1 0 0 0 0
34 35 1 0 0 0 0
26 36 1 0 0 0 0
36 37 1 0 0 0 0
M STY 1 4 SUP
M SLB 1 4 4
M SAL 4 2 36 37
M SBL 4 1 39
M SMT 4 CH2OH
M SVB 4 39 -3.4219 0.4458
M STY 1 3 SUP
M SLB 1 3 3
M SAL 3 2 34 35
M SBL 3 1 37
M SMT 3 OCH3
M SVB 3 37 3.5254 1.1331
M STY 1 2 SUP
M SLB 1 2 2
M SAL 2 2 32 33
M SBL 2 1 35
M SMT 2 OCH3
M SVB 2 35 -1.5508 -1.3589
M STY 1 1 SUP
M SLB 1 1 1
M SAL 1 2 30 31
M SBL 1 1 33
M SMT 1 OCH3
M SVB 1 33 1.4569 -1.0246
S SKP 8
ID FL5FECGS0029
KNApSAcK_ID C00005675
NAME Centaurein
CAS_RN 35595-03-0
FORMULA C24H26O13
EXACTMASS 522.137340918
AVERAGEMASS 522.45544
SMILES c(c4O)(C2=O)c(cc(c4OC)O[C@@H]([C@H]3O)OC(CO)[C@H](O)[C@@H]3O)OC(=C(OC)2)c(c1)ccc(c1O)OC
M END
