Mol:FL3FADCS0003
From Metabolomics.JP
(Difference between revisions)
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| − | Copyright: ARM project http://www.metabolome.jp/ | + | Copyright: ARM project http://www.metabolome.jp/ |
| − | 31 34 0 0 0 0 0 0 0 0999 V2000 | + | 31 34 0 0 0 0 0 0 0 0999 V2000 |
| − | -0.9403 0.1671 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -0.9403 0.1671 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -0.9403 -0.4753 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -0.9403 -0.4753 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -0.3840 -0.7964 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -0.3840 -0.7964 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 0.1723 -0.4753 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 0.1723 -0.4753 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 0.1723 0.1671 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 0.1723 0.1671 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -0.3840 0.4883 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -0.3840 0.4883 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 0.7286 -0.7964 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 0.7286 -0.7964 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 1.2849 -0.4753 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 1.2849 -0.4753 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 1.2849 0.1671 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 1.2849 0.1671 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 0.7286 0.4883 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | 0.7286 0.4883 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 0.7286 -1.2973 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | 0.7286 -1.2973 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -0.3840 -1.4386 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | -0.3840 -1.4386 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 1.9648 0.5913 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 1.9648 0.5913 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 2.5510 0.2528 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 2.5510 0.2528 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 3.1372 0.5913 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 3.1372 0.5913 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 3.1372 1.2682 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 3.1372 1.2682 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 2.5510 1.6066 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 2.5510 1.6066 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 1.9648 1.2682 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 1.9648 1.2682 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 3.7231 1.6064 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | 3.7231 1.6064 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -3.8278 -1.1116 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 | + | -3.8278 -1.1116 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 |
| − | -3.1059 -1.0910 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 | + | -3.1059 -1.0910 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 |
| − | -2.4459 -1.6066 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | -2.4459 -1.6066 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -1.7612 -1.0704 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 | + | -1.7612 -1.0704 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 |
| − | -2.4872 -1.1735 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -2.4872 -1.1735 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -3.2090 -0.6166 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 | + | -3.2090 -0.6166 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 |
| − | -4.8278 -1.1116 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | -4.8278 -1.1116 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -2.6812 -0.3554 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -2.6812 -0.3554 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -1.4964 0.4882 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | -1.4964 0.4882 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -3.8402 0.1590 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | -3.8402 0.1590 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 4.0032 0.0913 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | 4.0032 0.0913 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 4.8693 -0.4087 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 4.8693 -0.4087 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 |
| − | 3 12 1 0 0 0 0 | + | 3 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 |
| − | 9 13 1 0 0 0 0 | + | 9 13 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 |
| − | 2 23 1 0 0 0 0 | + | 2 23 1 0 0 0 0 |
| − | 1 28 1 0 0 0 0 | + | 1 28 1 0 0 0 0 |
| − | 25 29 1 0 0 0 0 | + | 25 29 1 0 0 0 0 |
| − | 15 30 1 0 0 0 0 | + | 15 30 1 0 0 0 0 |
| − | 30 31 1 0 0 0 0 | + | 30 31 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 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 3.3658 0.385 | + | M SVB 1 33 3.3658 0.385 |
| − | S SKP 8 | + | S SKP 8 |
| − | ID FL3FADCS0003 | + | ID FL3FADCS0003 |
| − | KNApSAcK_ID C00006135 | + | KNApSAcK_ID C00006135 |
| − | NAME Alternanthin;6-(2,6-Dideoxy-beta-L-xylo-hexopyranosyl)-5,7-dihydroxy-2-(4-hydroxy-3-methoxyphenyl)-4H-1-benzopyran-4-one | + | NAME Alternanthin;6-(2,6-Dideoxy-beta-L-xylo-hexopyranosyl)-5,7-dihydroxy-2-(4-hydroxy-3-methoxyphenyl)-4H-1-benzopyran-4-one |
| − | CAS_RN 119269-48-6 | + | CAS_RN 119269-48-6 |
| − | FORMULA C22H22O9 | + | FORMULA C22H22O9 |
| − | EXACTMASS 430.126382302 | + | EXACTMASS 430.126382302 |
| − | AVERAGEMASS 430.40468000000004 | + | AVERAGEMASS 430.40468000000004 |
| − | SMILES c(c4O)(cc(cc4)C(=C3)Oc(c(C3=O)1)cc(c([C@H](C2)O[C@H](C)[C@@H](O)C(O)2)c(O)1)O)OC | + | SMILES c(c4O)(cc(cc4)C(=C3)Oc(c(C3=O)1)cc(c([C@H](C2)O[C@H](C)[C@@H](O)C(O)2)c(O)1)O)OC |
M END | M END | ||
| − | |||
Latest revision as of 09:00, 14 March 2009
Copyright: ARM project http://www.metabolome.jp/
31 34 0 0 0 0 0 0 0 0999 V2000
-0.9403 0.1671 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9403 -0.4753 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3840 -0.7964 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1723 -0.4753 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1723 0.1671 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3840 0.4883 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7286 -0.7964 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2849 -0.4753 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2849 0.1671 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7286 0.4883 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.7286 -1.2973 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.3840 -1.4386 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.9648 0.5913 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5510 0.2528 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1372 0.5913 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1372 1.2682 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5510 1.6066 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9648 1.2682 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7231 1.6064 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.8278 -1.1116 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.1059 -1.0910 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.4459 -1.6066 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.7612 -1.0704 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.4872 -1.1735 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2090 -0.6166 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0
-4.8278 -1.1116 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.6812 -0.3554 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4964 0.4882 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.8402 0.1590 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
4.0032 0.0913 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
4.8693 -0.4087 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
3 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
9 13 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
2 23 1 0 0 0 0
1 28 1 0 0 0 0
25 29 1 0 0 0 0
15 30 1 0 0 0 0
30 31 1 0 0 0 0
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 3.3658 0.385
S SKP 8
ID FL3FADCS0003
KNApSAcK_ID C00006135
NAME Alternanthin;6-(2,6-Dideoxy-beta-L-xylo-hexopyranosyl)-5,7-dihydroxy-2-(4-hydroxy-3-methoxyphenyl)-4H-1-benzopyran-4-one
CAS_RN 119269-48-6
FORMULA C22H22O9
EXACTMASS 430.126382302
AVERAGEMASS 430.40468000000004
SMILES c(c4O)(cc(cc4)C(=C3)Oc(c(C3=O)1)cc(c([C@H](C2)O[C@H](C)[C@@H](O)C(O)2)c(O)1)O)OC
M END
