Mol:FL1CA9NI0004
From Metabolomics.JP
(Difference between revisions)
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| − | Copyright: ARM project http://www.metabolome.jp/ | + | Copyright: ARM project http://www.metabolome.jp/ |
| − | 26 27 0 0 0 0 0 0 0 0999 V2000 | + | 26 27 0 0 0 0 0 0 0 0999 V2000 |
| − | 2.2866 0.4886 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 2.2866 0.4886 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 2.2866 -0.1538 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 2.2866 -0.1538 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 2.8429 -0.4750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 2.8429 -0.4750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 3.3992 -0.1538 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 3.3992 -0.1538 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 3.3992 0.4886 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 3.3992 0.4886 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 2.8429 0.8097 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 2.8429 0.8097 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 1.0296 -0.1538 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 1.0296 -0.1538 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 1.5859 -0.4750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 1.5859 -0.4750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 0.4735 -0.4749 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 0.4735 -0.4749 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -0.0874 -0.1413 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -0.0874 -0.1413 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 0.4735 -1.1156 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | 0.4735 -1.1156 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -0.0874 0.4969 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -0.0874 0.4969 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -0.6400 0.8159 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -0.6400 0.8159 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -1.1927 0.4969 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -1.1927 0.4969 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -1.1927 -0.1413 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -1.1927 -0.1413 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -0.6400 -0.4603 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -0.6400 -0.4603 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -0.6400 -1.0985 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | -0.6400 -1.0985 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -1.7452 -0.4603 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -1.7452 -0.4603 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -2.2965 -0.1420 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -2.2965 -0.1420 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -2.8479 -0.4603 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -2.8479 -0.4603 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -3.3992 -0.1420 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -3.3992 -0.1420 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -2.8479 -1.0969 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -2.8479 -1.0969 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 0.4864 0.8281 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | 0.4864 0.8281 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 1.2008 0.4156 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 1.2008 0.4156 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -1.5499 1.1156 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | -1.5499 1.1156 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -2.0499 1.9816 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -2.0499 1.9816 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 16 1 0 0 0 0 | + | 17 16 1 0 0 0 0 |
| − | 15 18 1 0 0 0 0 | + | 15 18 1 0 0 0 0 |
| − | 18 19 1 0 0 0 0 | + | 18 19 1 0 0 0 0 |
| − | 19 20 2 0 0 0 0 | + | 19 20 2 0 0 0 0 |
| − | 20 21 1 0 0 0 0 | + | 20 21 1 0 0 0 0 |
| − | 20 22 1 0 0 0 0 | + | 20 22 1 0 0 0 0 |
| − | 12 23 1 0 0 0 0 | + | 12 23 1 0 0 0 0 |
| − | 23 24 1 0 0 0 0 | + | 23 24 1 0 0 0 0 |
| − | 14 25 1 0 0 0 0 | + | 14 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 26 | + | M SBL 2 1 26 |
| − | M SMT 2 OCH3 | + | M SMT 2 OCH3 |
| − | M SVB 2 26 -1.5499 1.1156 | + | M SVB 2 26 -1.5499 1.1156 |
| − | 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 24 | + | M SBL 1 1 24 |
| − | M SMT 1 OCH3 | + | M SMT 1 OCH3 |
| − | M SVB 1 24 0.4864 0.8281 | + | M SVB 1 24 0.4864 0.8281 |
| − | S SKP 8 | + | S SKP 8 |
| − | ID FL1CA9NI0004 | + | ID FL1CA9NI0004 |
| − | KNApSAcK_ID C00007085 | + | KNApSAcK_ID C00007085 |
| − | NAME Ovalichalcone | + | NAME Ovalichalcone |
| − | CAS_RN 62820-10-4 | + | CAS_RN 62820-10-4 |
| − | FORMULA C22H24O4 | + | FORMULA C22H24O4 |
| − | EXACTMASS 352.167459256 | + | EXACTMASS 352.167459256 |
| − | AVERAGEMASS 352.42356 | + | AVERAGEMASS 352.42356 |
| − | SMILES c(c(C(=O)C=Cc(c2)cccc2)1)(O)c(c(cc(OC)1)OC)CC=C(C)C | + | SMILES c(c(C(=O)C=Cc(c2)cccc2)1)(O)c(c(cc(OC)1)OC)CC=C(C)C |
M END | M END | ||
| − | |||
Latest revision as of 09:00, 14 March 2009
Copyright: ARM project http://www.metabolome.jp/
26 27 0 0 0 0 0 0 0 0999 V2000
2.2866 0.4886 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2866 -0.1538 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8429 -0.4750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3992 -0.1538 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3992 0.4886 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8429 0.8097 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0296 -0.1538 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5859 -0.4750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4735 -0.4749 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0874 -0.1413 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4735 -1.1156 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.0874 0.4969 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6400 0.8159 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1927 0.4969 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1927 -0.1413 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6400 -0.4603 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6400 -1.0985 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.7452 -0.4603 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2965 -0.1420 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8479 -0.4603 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3992 -0.1420 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8479 -1.0969 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4864 0.8281 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.2008 0.4156 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5499 1.1156 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.0499 1.9816 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 16 1 0 0 0 0
15 18 1 0 0 0 0
18 19 1 0 0 0 0
19 20 2 0 0 0 0
20 21 1 0 0 0 0
20 22 1 0 0 0 0
12 23 1 0 0 0 0
23 24 1 0 0 0 0
14 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 26
M SMT 2 OCH3
M SVB 2 26 -1.5499 1.1156
M STY 1 1 SUP
M SLB 1 1 1
M SAL 1 2 23 24
M SBL 1 1 24
M SMT 1 OCH3
M SVB 1 24 0.4864 0.8281
S SKP 8
ID FL1CA9NI0004
KNApSAcK_ID C00007085
NAME Ovalichalcone
CAS_RN 62820-10-4
FORMULA C22H24O4
EXACTMASS 352.167459256
AVERAGEMASS 352.42356
SMILES c(c(C(=O)C=Cc(c2)cccc2)1)(O)c(c(cc(OC)1)OC)CC=C(C)C
M END
