Mol:FL3FALNR0001
From Metabolomics.JP
(Difference between revisions)
| Line 1: | Line 1: | ||
| − | + | ||
| − | + | ||
| − | Copyright: ARM project http://www.metabolome.jp/ | + | Copyright: ARM project http://www.metabolome.jp/ |
| − | 33 36 0 0 0 0 0 0 0 0999 V2000 | + | 33 36 0 0 0 0 0 0 0 0999 V2000 |
| − | -1.9301 0.1001 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -1.9301 0.1001 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -1.9301 -0.5422 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -1.9301 -0.5422 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -1.3738 -0.8634 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -1.3738 -0.8634 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -0.8175 -0.5422 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -0.8175 -0.5422 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -0.8175 0.1001 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -0.8175 0.1001 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -1.3738 0.4213 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -1.3738 0.4213 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -0.2612 -0.8634 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -0.2612 -0.8634 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 0.2951 -0.5422 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 0.2951 -0.5422 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 0.2951 0.1001 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 0.2951 0.1001 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -0.2612 0.4213 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | -0.2612 0.4213 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -0.2612 -1.3642 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | -0.2612 -1.3642 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 0.8512 0.4212 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 0.8512 0.4212 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 1.4181 0.0939 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 1.4181 0.0939 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 1.9851 0.4212 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 1.9851 0.4212 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 1.9851 1.0759 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 1.9851 1.0759 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 1.4181 1.4032 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 1.4181 1.4032 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 0.8512 1.0759 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 0.8512 1.0759 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 2.4986 1.3106 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | 2.4986 1.3106 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -1.3738 -1.5055 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | -1.3738 -1.5055 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 0.8512 -0.8633 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 | + | 0.8512 -0.8633 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 |
| − | 1.4073 -0.5422 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | 1.4073 -0.5422 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 1.4878 -1.7288 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 1.4878 -1.7288 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 2.0427 -1.4085 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 2.0427 -1.4085 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 1.4878 -2.3696 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 1.4878 -2.3696 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 0.8512 -1.4686 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 0.8512 -1.4686 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -1.3738 1.0635 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -1.3738 1.0635 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -1.9270 1.3828 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -1.9270 1.3828 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -1.9270 2.0389 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -1.9270 2.0389 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -1.3543 2.3696 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -1.3543 2.3696 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -2.4986 2.3689 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -2.4986 2.3689 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 1.4181 2.0577 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | 1.4181 2.0577 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -2.2874 0.7189 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | -2.2874 0.7189 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -2.7874 1.5849 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -2.7874 1.5849 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 |
| − | 18 15 1 0 0 0 0 | + | 18 15 1 0 0 0 0 |
| − | 3 19 1 0 0 0 0 | + | 3 19 1 0 0 0 0 |
| − | 8 20 1 0 0 0 0 | + | 8 20 1 0 0 0 0 |
| − | 20 21 1 0 0 0 0 | + | 20 21 1 0 0 0 0 |
| − | 13 21 1 0 0 0 0 | + | 13 21 1 0 0 0 0 |
| − | 22 23 1 0 0 0 0 | + | 22 23 1 0 0 0 0 |
| − | 22 24 1 0 0 0 0 | + | 22 24 1 0 0 0 0 |
| − | 20 25 1 0 0 0 0 | + | 20 25 1 0 0 0 0 |
| − | 25 22 2 0 0 0 0 | + | 25 22 2 0 0 0 0 |
| − | 6 26 1 0 0 0 0 | + | 6 26 1 0 0 0 0 |
| − | 26 27 1 0 0 0 0 | + | 26 27 1 0 0 0 0 |
| − | 27 28 2 0 0 0 0 | + | 27 28 2 0 0 0 0 |
| − | 28 29 1 0 0 0 0 | + | 28 29 1 0 0 0 0 |
| − | 28 30 1 0 0 0 0 | + | 28 30 1 0 0 0 0 |
| − | 16 31 1 0 0 0 0 | + | 16 31 1 0 0 0 0 |
| − | 1 32 1 0 0 0 0 | + | 1 32 1 0 0 0 0 |
| − | 32 33 1 0 0 0 0 | + | 32 33 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 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 -2.2874 0.7189 | + | M SVB 1 35 -2.2874 0.7189 |
| − | S SKP 8 | + | S SKP 8 |
| − | ID FL3FALNR0001 | + | ID FL3FALNR0001 |
| − | KNApSAcK_ID C00004041 | + | KNApSAcK_ID C00004041 |
| − | NAME Dihydrocycloartomunin | + | NAME Dihydrocycloartomunin |
| − | CAS_RN 135023-16-4 | + | CAS_RN 135023-16-4 |
| − | FORMULA C26H26O7 | + | FORMULA C26H26O7 |
| − | EXACTMASS 450.167853186 | + | EXACTMASS 450.167853186 |
| − | AVERAGEMASS 450.48043999999993 | + | AVERAGEMASS 450.48043999999993 |
| − | SMILES C(C(C=23)Oc(c1C2Oc(c4CC=C(C)C)c(c(cc4OC)O)C3=O)cc(O)c(O)c1)=C(C)C | + | SMILES C(C(C=23)Oc(c1C2Oc(c4CC=C(C)C)c(c(cc4OC)O)C3=O)cc(O)c(O)c1)=C(C)C |
M END | M END | ||
| − | |||
Latest revision as of 09:00, 14 March 2009
Copyright: ARM project http://www.metabolome.jp/
33 36 0 0 0 0 0 0 0 0999 V2000
-1.9301 0.1001 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9301 -0.5422 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3738 -0.8634 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8175 -0.5422 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8175 0.1001 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3738 0.4213 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2612 -0.8634 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2951 -0.5422 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2951 0.1001 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2612 0.4213 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.2612 -1.3642 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.8512 0.4212 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4181 0.0939 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9851 0.4212 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9851 1.0759 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4181 1.4032 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8512 1.0759 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4986 1.3106 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.3738 -1.5055 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.8512 -0.8633 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0
1.4073 -0.5422 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.4878 -1.7288 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0427 -1.4085 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4878 -2.3696 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8512 -1.4686 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3738 1.0635 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9270 1.3828 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9270 2.0389 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3543 2.3696 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4986 2.3689 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4181 2.0577 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.2874 0.7189 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.7874 1.5849 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
18 15 1 0 0 0 0
3 19 1 0 0 0 0
8 20 1 0 0 0 0
20 21 1 0 0 0 0
13 21 1 0 0 0 0
22 23 1 0 0 0 0
22 24 1 0 0 0 0
20 25 1 0 0 0 0
25 22 2 0 0 0 0
6 26 1 0 0 0 0
26 27 1 0 0 0 0
27 28 2 0 0 0 0
28 29 1 0 0 0 0
28 30 1 0 0 0 0
16 31 1 0 0 0 0
1 32 1 0 0 0 0
32 33 1 0 0 0 0
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 -2.2874 0.7189
S SKP 8
ID FL3FALNR0001
KNApSAcK_ID C00004041
NAME Dihydrocycloartomunin
CAS_RN 135023-16-4
FORMULA C26H26O7
EXACTMASS 450.167853186
AVERAGEMASS 450.48043999999993
SMILES C(C(C=23)Oc(c1C2Oc(c4CC=C(C)C)c(c(cc4OC)O)C3=O)cc(O)c(O)c1)=C(C)C
M END
