Mol:FLIEECNS0001
From Metabolomics.JP
(Difference between revisions)
| Line 1: | Line 1: | ||
| − | + | ||
| − | + | ||
| − | Copyright: ARM project http://www.metabolome.jp/ | + | Copyright: ARM project http://www.metabolome.jp/ |
| − | 26 30 0 0 0 0 0 0 0 0999 V2000 | + | 26 30 0 0 0 0 0 0 0 0999 V2000 |
| − | -2.2358 0.6874 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -2.2358 0.6874 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -2.2358 0.0451 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -2.2358 0.0451 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -1.6795 -0.2761 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -1.6795 -0.2761 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -1.1232 0.0451 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -1.1232 0.0451 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -1.1232 0.6874 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -1.1232 0.6874 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -1.6795 1.0086 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -1.6795 1.0086 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -0.5669 -0.2761 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -0.5669 -0.2761 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -0.0106 0.0451 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -0.0106 0.0451 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -0.0106 0.6874 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -0.0106 0.6874 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -0.5669 1.0086 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | -0.5669 1.0086 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 0.5455 -0.2760 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 0.5455 -0.2760 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 0.5455 -0.9628 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 0.5455 -0.9628 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 1.1403 -1.3062 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 1.1403 -1.3062 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 1.7350 -0.9628 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 1.7350 -0.9628 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 1.7350 -0.2760 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 1.7350 -0.2760 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 1.1403 0.0674 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 1.1403 0.0674 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -0.5611 -0.9626 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | -0.5611 -0.9626 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 0.5455 1.0085 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | 0.5455 1.0085 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 2.3882 -1.1750 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | 2.3882 -1.1750 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 2.7919 -0.6194 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 2.7919 -0.6194 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 2.3882 -0.0638 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | 2.3882 -0.0638 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -2.7919 -0.2760 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | -2.7919 -0.2760 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -2.5931 1.3062 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | -2.5931 1.3062 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -3.0931 2.1722 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -3.0931 2.1722 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -2.1159 -0.4366 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | -2.1159 -0.4366 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -1.4015 -0.8491 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -1.4015 -0.8491 0.0000 C 0 0 0 0 0 0 0 0 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 2 0 0 0 0 | + | 7 8 2 0 0 0 0 |
| − | 8 9 1 0 0 0 0 | + | 8 9 1 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 |
| − | 8 11 1 0 0 0 0 | + | 8 11 1 0 0 0 0 |
| − | 11 12 1 0 0 0 0 | + | 11 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 11 2 0 0 0 0 | + | 16 11 2 0 0 0 0 |
| − | 7 17 1 0 0 0 0 | + | 7 17 1 0 0 0 0 |
| − | 1 2 1 0 0 0 0 | + | 1 2 1 0 0 0 0 |
| − | 12 17 1 0 0 0 0 | + | 12 17 1 0 0 0 0 |
| − | 9 18 2 0 0 0 0 | + | 9 18 2 0 0 0 0 |
| − | 14 19 1 0 0 0 0 | + | 14 19 1 0 0 0 0 |
| − | 19 20 1 0 0 0 0 | + | 19 20 1 0 0 0 0 |
| − | 20 21 1 0 0 0 0 | + | 20 21 1 0 0 0 0 |
| − | 21 15 1 0 0 0 0 | + | 21 15 1 0 0 0 0 |
| − | 2 22 1 0 0 0 0 | + | 2 22 1 0 0 0 0 |
| − | 1 23 1 0 0 0 0 | + | 1 23 1 0 0 0 0 |
| − | 23 24 1 0 0 0 0 | + | 23 24 1 0 0 0 0 |
| − | 3 25 1 0 0 0 0 | + | 3 25 1 0 0 0 0 |
| − | 25 26 1 0 0 0 0 | + | 25 26 1 0 0 0 0 |
| − | M STY 1 2 SUP | + | M STY 1 2 SUP |
| − | M SLB 1 2 2 | + | M SLB 1 2 2 |
| − | M SAL 2 2 25 26 | + | M SAL 2 2 25 26 |
| − | M SBL 2 1 29 | + | M SBL 2 1 29 |
| − | M SMT 2 OCH3 | + | M SMT 2 OCH3 |
| − | M SVB 2 29 -2.1159 -0.4366 | + | M SVB 2 29 -2.1159 -0.4366 |
| − | M STY 1 1 SUP | + | M STY 1 1 SUP |
| − | M SLB 1 1 1 | + | M SLB 1 1 1 |
| − | M SAL 1 2 23 24 | + | M SAL 1 2 23 24 |
| − | M SBL 1 1 27 | + | M SBL 1 1 27 |
| − | M SMT 1 OCH3 | + | M SMT 1 OCH3 |
| − | M SVB 1 27 -2.5931 1.3062 | + | M SVB 1 27 -2.5931 1.3062 |
| − | S SKP 8 | + | S SKP 8 |
| − | ID FLIEECNS0001 | + | ID FLIEECNS0001 |
| − | KNApSAcK_ID C00009772 | + | KNApSAcK_ID C00009772 |
| − | NAME 2-Hydroxy-1,3-dimethoxy-8,9-methylenedioxycoumestan | + | NAME 2-Hydroxy-1,3-dimethoxy-8,9-methylenedioxycoumestan |
| − | CAS_RN 35930-41-7 | + | CAS_RN 35930-41-7 |
| − | FORMULA C18H12O8 | + | FORMULA C18H12O8 |
| − | EXACTMASS 356.05321735999996 | + | EXACTMASS 356.05321735999996 |
| − | AVERAGEMASS 356.28308 | + | AVERAGEMASS 356.28308 |
| − | SMILES c(c5OC)c(O4)c(c(c5O)OC)c(o1)c(C4=O)c(c3)c(cc(c32)OCO2)1 | + | SMILES c(c5OC)c(O4)c(c(c5O)OC)c(o1)c(C4=O)c(c3)c(cc(c32)OCO2)1 |
M END | M END | ||
| − | |||
Latest revision as of 09:00, 14 March 2009
Copyright: ARM project http://www.metabolome.jp/
26 30 0 0 0 0 0 0 0 0999 V2000
-2.2358 0.6874 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2358 0.0451 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6795 -0.2761 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1232 0.0451 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1232 0.6874 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6795 1.0086 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5669 -0.2761 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0106 0.0451 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0106 0.6874 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5669 1.0086 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.5455 -0.2760 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5455 -0.9628 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1403 -1.3062 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7350 -0.9628 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7350 -0.2760 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1403 0.0674 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5611 -0.9626 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.5455 1.0085 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.3882 -1.1750 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.7919 -0.6194 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3882 -0.0638 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.7919 -0.2760 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.5931 1.3062 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.0931 2.1722 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1159 -0.4366 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.4015 -0.8491 0.0000 C 0 0 0 0 0 0 0 0 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 2 0 0 0 0
8 9 1 0 0 0 0
9 10 1 0 0 0 0
10 5 1 0 0 0 0
8 11 1 0 0 0 0
11 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 11 2 0 0 0 0
7 17 1 0 0 0 0
1 2 1 0 0 0 0
12 17 1 0 0 0 0
9 18 2 0 0 0 0
14 19 1 0 0 0 0
19 20 1 0 0 0 0
20 21 1 0 0 0 0
21 15 1 0 0 0 0
2 22 1 0 0 0 0
1 23 1 0 0 0 0
23 24 1 0 0 0 0
3 25 1 0 0 0 0
25 26 1 0 0 0 0
M STY 1 2 SUP
M SLB 1 2 2
M SAL 2 2 25 26
M SBL 2 1 29
M SMT 2 OCH3
M SVB 2 29 -2.1159 -0.4366
M STY 1 1 SUP
M SLB 1 1 1
M SAL 1 2 23 24
M SBL 1 1 27
M SMT 1 OCH3
M SVB 1 27 -2.5931 1.3062
S SKP 8
ID FLIEECNS0001
KNApSAcK_ID C00009772
NAME 2-Hydroxy-1,3-dimethoxy-8,9-methylenedioxycoumestan
CAS_RN 35930-41-7
FORMULA C18H12O8
EXACTMASS 356.05321735999996
AVERAGEMASS 356.28308
SMILES c(c5OC)c(O4)c(c(c5O)OC)c(o1)c(C4=O)c(c3)c(cc(c32)OCO2)1
M END
