Mol:FL5FECGL0001
From Metabolomics.JP
(Difference between revisions)
| Line 1: | Line 1: | ||
| − | + | ||
| − | + | ||
| − | Copyright: ARM project http://www.metabolome.jp/ | + | Copyright: ARM project http://www.metabolome.jp/ |
| − | 34 37 0 0 0 0 0 0 0 0999 V2000 | + | 34 37 0 0 0 0 0 0 0 0999 V2000 |
| − | -2.8299 -0.0946 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -2.8299 -0.0946 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -2.8299 -0.7369 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -2.8299 -0.7369 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -2.2736 -1.0581 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -2.2736 -1.0581 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -1.7173 -0.7369 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -1.7173 -0.7369 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -1.7173 -0.0946 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -1.7173 -0.0946 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -2.2736 0.2266 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -2.2736 0.2266 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -1.1610 -1.0581 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -1.1610 -1.0581 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -0.6047 -0.7369 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -0.6047 -0.7369 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -0.6047 -0.0946 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -0.6047 -0.0946 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -1.1610 0.2266 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | -1.1610 0.2266 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -1.1610 -1.5589 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | -1.1610 -1.5589 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -0.0486 0.2265 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -0.0486 0.2265 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 0.5184 -0.1008 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 0.5184 -0.1008 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 1.0854 0.2265 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 1.0854 0.2265 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 1.0854 0.8812 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 1.0854 0.8812 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 0.5184 1.2085 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 0.5184 1.2085 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -0.0486 0.8812 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -0.0486 0.8812 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -3.3860 0.2265 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | -3.3860 0.2265 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 0.0434 -1.2872 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | 0.0434 -1.2872 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 1.0889 -0.7958 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 1.0889 -0.7958 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 0.7012 -1.4672 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 0.7012 -1.4672 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 1.4467 -1.2542 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | 1.4467 -1.2542 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 2.1967 -1.4672 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 2.1967 -1.4672 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 2.5844 -0.7958 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 2.5844 -0.7958 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 1.8389 -1.0088 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 1.8389 -1.0088 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 0.3618 -0.9906 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | 0.3618 -0.9906 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 2.1077 -0.5432 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | 2.1077 -0.5432 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 3.3857 -1.0105 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | 3.3857 -1.0105 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 1.6522 1.2084 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | 1.6522 1.2084 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -2.2736 -1.7002 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | -2.2736 -1.7002 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 0.5184 1.8630 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | 0.5184 1.8630 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -3.3860 -1.0580 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | -3.3860 -1.0580 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 2.6715 -1.4505 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 2.6715 -1.4505 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 3.3860 -1.8630 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | 3.3860 -1.8630 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 |
| − | 20 21 1 0 0 0 0 | + | 20 21 1 0 0 0 0 |
| − | 21 22 1 1 0 0 0 | + | 21 22 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 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 |
| − | 25 27 1 0 0 0 0 | + | 25 27 1 0 0 0 0 |
| − | 24 28 1 0 0 0 0 | + | 24 28 1 0 0 0 0 |
| − | 21 19 1 0 0 0 0 | + | 21 19 1 0 0 0 0 |
| − | 19 8 1 0 0 0 0 | + | 19 8 1 0 0 0 0 |
| − | 23 22 1 1 0 0 0 | + | 23 22 1 1 0 0 0 |
| − | 15 29 1 0 0 0 0 | + | 15 29 1 0 0 0 0 |
| − | 3 30 1 0 0 0 0 | + | 3 30 1 0 0 0 0 |
| − | 16 31 1 0 0 0 0 | + | 16 31 1 0 0 0 0 |
| − | 2 32 1 0 0 0 0 | + | 2 32 1 0 0 0 0 |
| − | 23 33 1 0 0 0 0 | + | 23 33 1 0 0 0 0 |
| − | 33 34 1 0 0 0 0 | + | 33 34 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 33 34 | + | M SAL 1 2 33 34 |
| − | M SBL 1 1 36 | + | M SBL 1 1 36 |
| − | M SMT 1 CH2OH | + | M SMT 1 CH2OH |
| − | M SBV 1 36 -4.7640 5.3878 | + | M SBV 1 36 -4.7640 5.3878 |
| − | S SKP 8 | + | S SKP 8 |
| − | ID FL5FECGL0001 | + | ID FL5FECGL0001 |
| − | KNApSAcK_ID C00005631 | + | KNApSAcK_ID C00005631 |
| − | NAME Tagetiin | + | NAME Tagetiin |
| − | CAS_RN 60671-81-0 | + | CAS_RN 60671-81-0 |
| − | FORMULA C21H20O13 | + | FORMULA C21H20O13 |
| − | EXACTMASS 480.090390726 | + | EXACTMASS 480.090390726 |
| − | AVERAGEMASS 480.37569999999994 | + | AVERAGEMASS 480.37569999999994 |
| − | SMILES O(C(C4=O)=C(Oc(c34)cc(O)c(c3O)O)c(c2)cc(c(O)c2)O)C(C(O)1)OC(CO)C(O)C1O | + | SMILES O(C(C4=O)=C(Oc(c34)cc(O)c(c3O)O)c(c2)cc(c(O)c2)O)C(C(O)1)OC(CO)C(O)C1O |
M END | M END | ||
| − | |||
Latest revision as of 09:00, 14 March 2009
Copyright: ARM project http://www.metabolome.jp/
34 37 0 0 0 0 0 0 0 0999 V2000
-2.8299 -0.0946 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8299 -0.7369 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2736 -1.0581 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7173 -0.7369 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7173 -0.0946 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2736 0.2266 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1610 -1.0581 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6047 -0.7369 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6047 -0.0946 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1610 0.2266 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.1610 -1.5589 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.0486 0.2265 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5184 -0.1008 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0854 0.2265 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0854 0.8812 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5184 1.2085 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0486 0.8812 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3860 0.2265 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.0434 -1.2872 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.0889 -0.7958 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7012 -1.4672 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4467 -1.2542 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.1967 -1.4672 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5844 -0.7958 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8389 -1.0088 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3618 -0.9906 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.1077 -0.5432 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3.3857 -1.0105 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.6522 1.2084 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.2736 -1.7002 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.5184 1.8630 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.3860 -1.0580 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.6715 -1.4505 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3860 -1.8630 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
20 21 1 0 0 0 0
21 22 1 1 0 0 0
24 23 1 1 0 0 0
24 25 1 0 0 0 0
25 20 1 0 0 0 0
20 26 1 0 0 0 0
25 27 1 0 0 0 0
24 28 1 0 0 0 0
21 19 1 0 0 0 0
19 8 1 0 0 0 0
23 22 1 1 0 0 0
15 29 1 0 0 0 0
3 30 1 0 0 0 0
16 31 1 0 0 0 0
2 32 1 0 0 0 0
23 33 1 0 0 0 0
33 34 1 0 0 0 0
M STY 1 1 SUP
M SLB 1 1 1
M SAL 1 2 33 34
M SBL 1 1 36
M SMT 1 CH2OH
M SBV 1 36 -4.7640 5.3878
S SKP 8
ID FL5FECGL0001
KNApSAcK_ID C00005631
NAME Tagetiin
CAS_RN 60671-81-0
FORMULA C21H20O13
EXACTMASS 480.090390726
AVERAGEMASS 480.37569999999994
SMILES O(C(C4=O)=C(Oc(c34)cc(O)c(c3O)O)c(c2)cc(c(O)c2)O)C(C(O)1)OC(CO)C(O)C1O
M END
