Mol:FL1CQUGS0001
From Metabolomics.JP
(Difference between revisions)
Line 1: | Line 1: | ||
− | + | ||
− | + | ||
− | Copyright: ARM project http://www.metabolome.jp/ | + | Copyright: ARM project http://www.metabolome.jp/ |
− | 32 34 0 0 0 0 0 0 0 0999 V2000 | + | 32 34 0 0 0 0 0 0 0 0999 V2000 |
− | -0.8296 0.5186 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -0.8296 0.5186 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
− | -0.8296 -0.0604 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -0.8296 -0.0604 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
− | -0.3282 -0.3498 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -0.3282 -0.3498 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
− | 0.1732 -0.0604 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 0.1732 -0.0604 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
− | 0.1732 0.5186 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 0.1732 0.5186 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
− | -0.3282 0.8081 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -0.3282 0.8081 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
− | 0.6746 -0.3498 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 0.6746 -0.3498 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
− | 1.1760 -0.0604 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 1.1760 -0.0604 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
− | 1.1760 0.5186 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 1.1760 0.5186 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
− | 2.1788 0.5186 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 2.1788 0.5186 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
− | 1.6774 0.8081 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 1.6774 0.8081 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
− | 2.6802 0.8081 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 2.6802 0.8081 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
− | 2.6802 1.3871 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 2.6802 1.3871 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
− | 2.1788 1.6766 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 2.1788 1.6766 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
− | 1.6774 1.3871 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 1.6774 1.3871 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
− | 0.6746 -0.7415 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | 0.6746 -0.7415 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
− | 3.1815 1.6765 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | 3.1815 1.6765 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
− | 0.5256 0.7221 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | 0.5256 0.7221 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
− | -1.3309 0.8080 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | -1.3309 0.8080 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
− | -0.3282 -0.9287 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | -0.3282 -0.9287 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
− | -2.8715 -1.0901 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -2.8715 -1.0901 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
− | -2.3554 -1.6062 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -2.3554 -1.6062 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
− | -1.7214 -1.2448 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -1.7214 -1.2448 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
− | -0.9917 -1.2448 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -0.9917 -1.2448 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
− | -1.5077 -0.7287 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | -1.5077 -0.7287 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
− | -2.1418 -1.0901 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -2.1418 -1.0901 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
− | -3.1815 -1.4002 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | -3.1815 -1.4002 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
− | -2.9337 -1.6062 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | -2.9337 -1.6062 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
− | -1.2896 -1.6766 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | -1.2896 -1.6766 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
− | -1.1659 -0.2546 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | -1.1659 -0.2546 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
− | -2.2025 -0.6917 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -2.2025 -0.6917 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
− | -2.9994 -0.4782 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | -2.9994 -0.4782 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 1 0 0 0 0 | + | 2 3 1 0 0 0 0 |
− | 3 4 2 0 0 0 0 | + | 3 4 2 0 0 0 0 |
− | 4 5 1 0 0 0 0 | + | 4 5 1 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 |
− | 10 11 2 0 0 0 0 | + | 10 11 2 0 0 0 0 |
− | 11 9 1 0 0 0 0 | + | 11 9 1 0 0 0 0 |
− | 10 12 1 0 0 0 0 | + | 10 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 11 1 0 0 0 0 | + | 15 11 1 0 0 0 0 |
− | 7 16 2 0 0 0 0 | + | 7 16 2 0 0 0 0 |
− | 13 17 1 0 0 0 0 | + | 13 17 1 0 0 0 0 |
− | 5 18 2 0 0 0 0 | + | 5 18 2 0 0 0 0 |
− | 1 19 1 0 0 0 0 | + | 1 19 1 0 0 0 0 |
− | 3 20 1 0 0 0 0 | + | 3 20 1 0 0 0 0 |
− | 21 22 1 1 0 0 0 | + | 21 22 1 1 0 0 0 |
− | 22 23 1 1 0 0 0 | + | 22 23 1 1 0 0 0 |
− | 24 23 1 1 0 0 0 | + | 24 23 1 1 0 0 0 |
− | 24 25 1 0 0 0 0 | + | 24 25 1 0 0 0 0 |
− | 25 26 1 0 0 0 0 | + | 25 26 1 0 0 0 0 |
− | 26 21 1 0 0 0 0 | + | 26 21 1 0 0 0 0 |
− | 24 20 1 0 0 0 0 | + | 24 20 1 0 0 0 0 |
− | 21 27 1 0 0 0 0 | + | 21 27 1 0 0 0 0 |
− | 22 28 1 0 0 0 0 | + | 22 28 1 0 0 0 0 |
− | 23 29 1 0 0 0 0 | + | 23 29 1 0 0 0 0 |
− | 2 30 2 0 0 0 0 | + | 2 30 2 0 0 0 0 |
− | 26 31 1 0 0 0 0 | + | 26 31 1 0 0 0 0 |
− | 31 32 1 0 0 0 0 | + | 31 32 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 31 32 | + | M SAL 1 2 31 32 |
− | M SBL 1 1 33 | + | M SBL 1 1 33 |
− | M SMT 1 ^CH2OH | + | M SMT 1 ^CH2OH |
− | M SBV 1 33 -4.2996 4.4233 | + | M SBV 1 33 -4.2996 4.4233 |
− | S SKP 8 | + | S SKP 8 |
− | ID FL1CQUGS0001 | + | ID FL1CQUGS0001 |
− | KNApSAcK_ID C00002372 | + | KNApSAcK_ID C00002372 |
− | NAME Carthamone | + | NAME Carthamone |
− | CAS_RN 86579-00-2 | + | CAS_RN 86579-00-2 |
− | FORMULA C21H20O11 | + | FORMULA C21H20O11 |
− | EXACTMASS 448.100561482 | + | EXACTMASS 448.100561482 |
− | AVERAGEMASS 448.3769 | + | AVERAGEMASS 448.3769 |
− | SMILES C(C1Oc(c(=O)2)c(C(=O)C=Cc(c3)ccc(O)c3)c(cc2O)=O)(O)C(O)C(O)C(O1)CO | + | SMILES C(C1Oc(c(=O)2)c(C(=O)C=Cc(c3)ccc(O)c3)c(cc2O)=O)(O)C(O)C(O)C(O1)CO |
M END | M END | ||
− |
Latest revision as of 09:00, 14 March 2009
Copyright: ARM project http://www.metabolome.jp/ 32 34 0 0 0 0 0 0 0 0999 V2000 -0.8296 0.5186 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8296 -0.0604 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3282 -0.3498 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1732 -0.0604 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1732 0.5186 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3282 0.8081 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6746 -0.3498 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1760 -0.0604 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1760 0.5186 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1788 0.5186 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6774 0.8081 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6802 0.8081 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6802 1.3871 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1788 1.6766 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6774 1.3871 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6746 -0.7415 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.1815 1.6765 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.5256 0.7221 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.3309 0.8080 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.3282 -0.9287 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.8715 -1.0901 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3554 -1.6062 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7214 -1.2448 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9917 -1.2448 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5077 -0.7287 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.1418 -1.0901 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1815 -1.4002 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.9337 -1.6062 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.2896 -1.6766 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.1659 -0.2546 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.2025 -0.6917 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9994 -0.4782 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 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 10 11 2 0 0 0 0 11 9 1 0 0 0 0 10 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 11 1 0 0 0 0 7 16 2 0 0 0 0 13 17 1 0 0 0 0 5 18 2 0 0 0 0 1 19 1 0 0 0 0 3 20 1 0 0 0 0 21 22 1 1 0 0 0 22 23 1 1 0 0 0 24 23 1 1 0 0 0 24 25 1 0 0 0 0 25 26 1 0 0 0 0 26 21 1 0 0 0 0 24 20 1 0 0 0 0 21 27 1 0 0 0 0 22 28 1 0 0 0 0 23 29 1 0 0 0 0 2 30 2 0 0 0 0 26 31 1 0 0 0 0 31 32 1 0 0 0 0 M STY 1 1 SUP M SLB 1 1 1 M SAL 1 2 31 32 M SBL 1 1 33 M SMT 1 ^CH2OH M SBV 1 33 -4.2996 4.4233 S SKP 8 ID FL1CQUGS0001 KNApSAcK_ID C00002372 NAME Carthamone CAS_RN 86579-00-2 FORMULA C21H20O11 EXACTMASS 448.100561482 AVERAGEMASS 448.3769 SMILES C(C1Oc(c(=O)2)c(C(=O)C=Cc(c3)ccc(O)c3)c(cc2O)=O)(O)C(O)C(O)C(O1)CO M END