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