Mol:FL5FAANP0002
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 29 0 0 0 0 0 0 0 0999 V2000 | + | 26 29 0 0 0 0 0 0 0 0999 V2000 |
| − | -1.6601 0.0706 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -1.6601 0.0706 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -1.6601 -0.5718 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -1.6601 -0.5718 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -1.1038 -0.8929 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -1.1038 -0.8929 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -0.5475 -0.5718 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -0.5475 -0.5718 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -0.5475 0.0706 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -0.5475 0.0706 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -1.1038 0.3918 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -1.1038 0.3918 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 0.0088 -0.8929 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 0.0088 -0.8929 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 0.5651 -0.5718 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 0.5651 -0.5718 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 0.5651 0.0706 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 0.5651 0.0706 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 0.0088 0.3918 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | 0.0088 0.3918 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 0.0088 -1.3938 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | 0.0088 -1.3938 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 1.1212 0.3917 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 1.1212 0.3917 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 1.6882 0.0643 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 1.6882 0.0643 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 2.2552 0.3917 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 2.2552 0.3917 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 2.2552 1.0464 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 2.2552 1.0464 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 1.6882 1.3737 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 1.6882 1.3737 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 1.1212 1.0464 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 1.1212 1.0464 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 1.1212 -0.8928 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | 1.1212 -0.8928 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -1.1038 -1.5351 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | -1.1038 -1.5351 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -1.1038 1.0342 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -1.1038 1.0342 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -1.6601 1.3553 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -1.6601 1.3553 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -2.2164 1.0342 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -2.2164 1.0342 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -2.2164 0.3918 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | -2.2164 0.3918 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -2.5056 1.5351 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -2.5056 1.5351 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -2.8220 0.8719 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -2.8220 0.8719 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 2.8220 1.3736 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | 2.8220 1.3736 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 |
| − | 8 18 1 0 0 0 0 | + | 8 18 1 0 0 0 0 |
| − | 3 19 1 0 0 0 0 | + | 3 19 1 0 0 0 0 |
| − | 6 20 1 0 0 0 0 | + | 6 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 |
| − | 22 23 1 0 0 0 0 | + | 22 23 1 0 0 0 0 |
| − | 23 1 1 0 0 0 0 | + | 23 1 1 0 0 0 0 |
| − | 22 24 1 0 0 0 0 | + | 22 24 1 0 0 0 0 |
| − | 22 25 1 0 0 0 0 | + | 22 25 1 0 0 0 0 |
| − | 15 26 1 0 0 0 0 | + | 15 26 1 0 0 0 0 |
| − | S SKP 8 | + | S SKP 8 |
| − | ID FL5FAANP0002 | + | ID FL5FAANP0002 |
| − | KNApSAcK_ID C00005077 | + | KNApSAcK_ID C00005077 |
| − | NAME Citrusinol | + | NAME Citrusinol |
| − | CAS_RN 112516-43-5 | + | CAS_RN 112516-43-5 |
| − | FORMULA C20H16O6 | + | FORMULA C20H16O6 |
| − | EXACTMASS 352.094688244 | + | EXACTMASS 352.094688244 |
| − | AVERAGEMASS 352.33744 | + | AVERAGEMASS 352.33744 |
| − | SMILES c(c4)c(ccc(O)4)C(O1)=C(C(c(c(O)2)c1c(C=3)c(OC(C3)(C)C)c2)=O)O | + | SMILES c(c4)c(ccc(O)4)C(O1)=C(C(c(c(O)2)c1c(C=3)c(OC(C3)(C)C)c2)=O)O |
M END | M END | ||
| − | |||
Latest revision as of 09:00, 14 March 2009
Copyright: ARM project http://www.metabolome.jp/
26 29 0 0 0 0 0 0 0 0999 V2000
-1.6601 0.0706 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6601 -0.5718 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1038 -0.8929 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5475 -0.5718 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5475 0.0706 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1038 0.3918 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0088 -0.8929 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5651 -0.5718 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5651 0.0706 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0088 0.3918 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.0088 -1.3938 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.1212 0.3917 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6882 0.0643 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2552 0.3917 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2552 1.0464 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6882 1.3737 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1212 1.0464 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1212 -0.8928 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.1038 -1.5351 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.1038 1.0342 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6601 1.3553 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2164 1.0342 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2164 0.3918 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.5056 1.5351 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8220 0.8719 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8220 1.3736 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
8 18 1 0 0 0 0
3 19 1 0 0 0 0
6 20 1 0 0 0 0
20 21 2 0 0 0 0
21 22 1 0 0 0 0
22 23 1 0 0 0 0
23 1 1 0 0 0 0
22 24 1 0 0 0 0
22 25 1 0 0 0 0
15 26 1 0 0 0 0
S SKP 8
ID FL5FAANP0002
KNApSAcK_ID C00005077
NAME Citrusinol
CAS_RN 112516-43-5
FORMULA C20H16O6
EXACTMASS 352.094688244
AVERAGEMASS 352.33744
SMILES c(c4)c(ccc(O)4)C(O1)=C(C(c(c(O)2)c1c(C=3)c(OC(C3)(C)C)c2)=O)O
M END
