Mol:FL1C1ANI0009
From Metabolomics.JP
(Difference between revisions)
| Line 1: | Line 1: | ||
| − | + | ||
| − | + | ||
| − | Copyright: ARM project http://www.metabolome.jp/ | + | Copyright: ARM project http://www.metabolome.jp/ |
| − | 25 26 0 0 0 0 0 0 0 0999 V2000 | + | 25 26 0 0 0 0 0 0 0 0999 V2000 |
| − | 1.1809 -0.3184 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 1.1809 -0.3184 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 1.1809 -0.9607 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 1.1809 -0.9607 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 1.7372 -1.2819 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 1.7372 -1.2819 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 2.2935 -0.9607 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 2.2935 -0.9607 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 2.2935 -0.3184 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 2.2935 -0.3184 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 1.7372 0.0028 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 1.7372 0.0028 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -0.0761 -0.9607 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -0.0761 -0.9607 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 0.4802 -1.2819 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 0.4802 -1.2819 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -0.6322 -1.2818 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -0.6322 -1.2818 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -1.1931 -0.9482 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -1.1931 -0.9482 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -0.6322 -1.9225 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | -0.6322 -1.9225 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -1.1931 -0.3100 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -1.1931 -0.3100 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -1.7458 0.0090 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -1.7458 0.0090 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -2.2984 -0.3100 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -2.2984 -0.3100 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -2.2984 -0.9482 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -2.2984 -0.9482 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -1.7458 -1.2672 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -1.7458 -1.2672 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 2.8498 0.0028 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | 2.8498 0.0028 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -1.7458 -1.9054 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | -1.7458 -1.9054 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -1.7458 0.6472 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -1.7458 0.6472 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -2.2984 0.9662 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -2.2984 0.9662 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -2.2984 1.6042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -2.2984 1.6042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -2.8498 1.9225 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -2.8498 1.9225 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -1.7471 1.9225 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -1.7471 1.9225 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -2.6557 0.3087 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | -2.6557 0.3087 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -3.1558 1.1747 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -3.1558 1.1747 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 |
| − | 7 8 2 0 0 0 0 | + | 7 8 2 0 0 0 0 |
| − | 7 9 1 0 0 0 0 | + | 7 9 1 0 0 0 0 |
| − | 9 10 1 0 0 0 0 | + | 9 10 1 0 0 0 0 |
| − | 9 11 2 0 0 0 0 | + | 9 11 2 0 0 0 0 |
| − | 2 8 1 0 0 0 0 | + | 2 8 1 0 0 0 0 |
| − | 10 12 2 0 0 0 0 | + | 10 12 2 0 0 0 0 |
| − | 12 13 1 0 0 0 0 | + | 12 13 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 10 1 0 0 0 0 | + | 16 10 1 0 0 0 0 |
| − | 17 5 1 0 0 0 0 | + | 17 5 1 0 0 0 0 |
| − | 18 16 1 0 0 0 0 | + | 18 16 1 0 0 0 0 |
| − | 13 19 1 0 0 0 0 | + | 13 19 1 0 0 0 0 |
| − | 19 20 1 0 0 0 0 | + | 19 20 1 0 0 0 0 |
| − | 20 21 2 0 0 0 0 | + | 20 21 2 0 0 0 0 |
| − | 21 22 1 0 0 0 0 | + | 21 22 1 0 0 0 0 |
| − | 21 23 1 0 0 0 0 | + | 21 23 1 0 0 0 0 |
| − | 14 24 1 0 0 0 0 | + | 14 24 1 0 0 0 0 |
| − | 24 25 1 0 0 0 0 | + | 24 25 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 24 25 | + | M SAL 1 2 24 25 |
| − | M SBL 1 1 25 | + | M SBL 1 1 25 |
| − | M SMT 1 OCH3 | + | M SMT 1 OCH3 |
| − | M SVB 1 25 -2.6557 0.3087 | + | M SVB 1 25 -2.6557 0.3087 |
| − | S SKP 8 | + | S SKP 8 |
| − | ID FL1C1ANI0009 | + | ID FL1C1ANI0009 |
| − | KNApSAcK_ID C00007070 | + | KNApSAcK_ID C00007070 |
| − | NAME Bavachalcone | + | NAME Bavachalcone |
| − | CAS_RN 20784-60-5 | + | CAS_RN 20784-60-5 |
| − | FORMULA C21H22O4 | + | FORMULA C21H22O4 |
| − | EXACTMASS 338.151809192 | + | EXACTMASS 338.151809192 |
| − | AVERAGEMASS 338.39698 | + | AVERAGEMASS 338.39698 |
| − | SMILES Oc(c2)ccc(c2)C=CC(=O)c(c1)c(cc(OC)c1CC=C(C)C)O | + | SMILES Oc(c2)ccc(c2)C=CC(=O)c(c1)c(cc(OC)c1CC=C(C)C)O |
M END | M END | ||
| − | |||
Latest revision as of 09:00, 14 March 2009
Copyright: ARM project http://www.metabolome.jp/
25 26 0 0 0 0 0 0 0 0999 V2000
1.1809 -0.3184 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1809 -0.9607 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7372 -1.2819 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2935 -0.9607 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2935 -0.3184 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7372 0.0028 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0761 -0.9607 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4802 -1.2819 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6322 -1.2818 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1931 -0.9482 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6322 -1.9225 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.1931 -0.3100 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7458 0.0090 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2984 -0.3100 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2984 -0.9482 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7458 -1.2672 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8498 0.0028 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.7458 -1.9054 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.7458 0.6472 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2984 0.9662 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2984 1.6042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8498 1.9225 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7471 1.9225 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6557 0.3087 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.1558 1.1747 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
7 8 2 0 0 0 0
7 9 1 0 0 0 0
9 10 1 0 0 0 0
9 11 2 0 0 0 0
2 8 1 0 0 0 0
10 12 2 0 0 0 0
12 13 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 10 1 0 0 0 0
17 5 1 0 0 0 0
18 16 1 0 0 0 0
13 19 1 0 0 0 0
19 20 1 0 0 0 0
20 21 2 0 0 0 0
21 22 1 0 0 0 0
21 23 1 0 0 0 0
14 24 1 0 0 0 0
24 25 1 0 0 0 0
M STY 1 1 SUP
M SLB 1 1 1
M SAL 1 2 24 25
M SBL 1 1 25
M SMT 1 OCH3
M SVB 1 25 -2.6557 0.3087
S SKP 8
ID FL1C1ANI0009
KNApSAcK_ID C00007070
NAME Bavachalcone
CAS_RN 20784-60-5
FORMULA C21H22O4
EXACTMASS 338.151809192
AVERAGEMASS 338.39698
SMILES Oc(c2)ccc(c2)C=CC(=O)c(c1)c(cc(OC)c1CC=C(C)C)O
M END
