Mol:FLIE1CNI0002
From Metabolomics.JP
(Difference between revisions)
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− | Copyright: ARM project http://www.metabolome.jp/ | + | Copyright: ARM project http://www.metabolome.jp/ |
− | 28 31 0 0 0 0 0 0 0 0999 V2000 | + | 28 31 0 0 0 0 0 0 0 0999 V2000 |
− | -2.3616 0.0168 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -2.3616 0.0168 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
− | -2.3616 -0.6255 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -2.3616 -0.6255 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
− | -1.8053 -0.9467 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -1.8053 -0.9467 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
− | -1.2490 -0.6255 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -1.2490 -0.6255 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
− | -1.2490 0.0168 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -1.2490 0.0168 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
− | -1.8053 0.3380 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -1.8053 0.3380 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
− | -0.6927 -0.9467 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -0.6927 -0.9467 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
− | -0.1364 -0.6255 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -0.1364 -0.6255 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
− | -0.6927 0.3380 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | -0.6927 0.3380 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
− | 0.4197 -0.9466 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 0.4197 -0.9466 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
− | 0.4197 -1.6334 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 0.4197 -1.6334 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
− | 1.0145 -1.9768 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 1.0145 -1.9768 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
− | 1.6093 -1.6334 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 1.6093 -1.6334 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
− | 1.6093 -0.9466 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 1.6093 -0.9466 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
− | 1.0145 -0.6032 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 1.0145 -0.6032 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
− | -0.6910 -1.6332 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | -0.6910 -1.6332 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
− | -2.9179 0.3380 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | -2.9179 0.3380 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
− | -0.1364 0.0166 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -0.1364 0.0166 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
− | 0.4197 0.3376 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | 0.4197 0.3376 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
− | 1.0145 0.0829 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 1.0145 0.0829 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
− | 1.6075 0.4253 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 1.6075 0.4253 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
− | 1.6075 1.1101 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 1.6075 1.1101 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
− | 2.1993 1.4517 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 2.1993 1.4517 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
− | 1.0157 1.4517 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 1.0157 1.4517 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
− | 2.2035 -1.9765 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | 2.2035 -1.9765 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
− | 1.6075 1.9768 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | 1.6075 1.9768 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
− | 2.2035 -0.6035 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | 2.2035 -0.6035 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
− | 2.9179 -1.0160 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 2.9179 -1.0160 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 |
− | 4 7 1 0 0 0 0 | + | 4 7 1 0 0 0 0 |
− | 7 8 2 0 0 0 0 | + | 7 8 2 0 0 0 0 |
− | 9 5 1 0 0 0 0 | + | 9 5 1 0 0 0 0 |
− | 8 10 1 0 0 0 0 | + | 8 10 1 0 0 0 0 |
− | 10 11 2 0 0 0 0 | + | 10 11 2 0 0 0 0 |
− | 11 12 1 0 0 0 0 | + | 11 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 10 1 0 0 0 0 | + | 15 10 1 0 0 0 0 |
− | 7 16 1 0 0 0 0 | + | 7 16 1 0 0 0 0 |
− | 17 1 1 0 0 0 0 | + | 17 1 1 0 0 0 0 |
− | 11 16 1 0 0 0 0 | + | 11 16 1 0 0 0 0 |
− | 8 18 1 0 0 0 0 | + | 8 18 1 0 0 0 0 |
− | 18 9 1 0 0 0 0 | + | 18 9 1 0 0 0 0 |
− | 18 19 2 0 0 0 0 | + | 18 19 2 0 0 0 0 |
− | 15 20 1 0 0 0 0 | + | 15 20 1 0 0 0 0 |
− | 20 21 1 0 0 0 0 | + | 20 21 1 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 |
− | 22 24 1 0 0 0 0 | + | 22 24 1 0 0 0 0 |
− | 13 25 1 0 0 0 0 | + | 13 25 1 0 0 0 0 |
− | 22 26 1 0 0 0 0 | + | 22 26 1 0 0 0 0 |
− | 14 27 1 0 0 0 0 | + | 14 27 1 0 0 0 0 |
− | 27 28 1 0 0 0 0 | + | 27 28 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 27 28 | + | M SAL 1 2 27 28 |
− | M SBL 1 1 30 | + | M SBL 1 1 30 |
− | M SMT 1 OCH3 | + | M SMT 1 OCH3 |
− | M SBV 1 30 -6.2802 4.0311 | + | M SBV 1 30 -6.2802 4.0311 |
− | S SKP 8 | + | S SKP 8 |
− | ID FLIE1CNI0002 | + | ID FLIE1CNI0002 |
− | KNApSAcK_ID C00010056 | + | KNApSAcK_ID C00010056 |
− | NAME Mirificoumestan hydrate;3,9-Dihydroxy-8-methoxy-7-(3-hydroxy-3-methylbutyl)coumestan | + | NAME Mirificoumestan hydrate;3,9-Dihydroxy-8-methoxy-7-(3-hydroxy-3-methylbutyl)coumestan |
− | CAS_RN 114865-44-0 | + | CAS_RN 114865-44-0 |
− | FORMULA C21H20O7 | + | FORMULA C21H20O7 |
− | EXACTMASS 384.120902994 | + | EXACTMASS 384.120902994 |
− | AVERAGEMASS 384.37929999999994 | + | AVERAGEMASS 384.37929999999994 |
− | SMILES C(C)(C)(O)CCc(c(OC)4)c(c3cc4O)c(C(=O)1)c(o3)c(c2)c(cc(O)c2)O1 | + | SMILES C(C)(C)(O)CCc(c(OC)4)c(c3cc4O)c(C(=O)1)c(o3)c(c2)c(cc(O)c2)O1 |
M END | M END | ||
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Latest revision as of 09:00, 14 March 2009
Copyright: ARM project http://www.metabolome.jp/ 28 31 0 0 0 0 0 0 0 0999 V2000 -2.3616 0.0168 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3616 -0.6255 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8053 -0.9467 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2490 -0.6255 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2490 0.0168 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8053 0.3380 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6927 -0.9467 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1364 -0.6255 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6927 0.3380 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.4197 -0.9466 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4197 -1.6334 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0145 -1.9768 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6093 -1.6334 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6093 -0.9466 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0145 -0.6032 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6910 -1.6332 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.9179 0.3380 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.1364 0.0166 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4197 0.3376 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0145 0.0829 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6075 0.4253 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6075 1.1101 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1993 1.4517 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0157 1.4517 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2035 -1.9765 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.6075 1.9768 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.2035 -0.6035 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.9179 -1.0160 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 4 7 1 0 0 0 0 7 8 2 0 0 0 0 9 5 1 0 0 0 0 8 10 1 0 0 0 0 10 11 2 0 0 0 0 11 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 10 1 0 0 0 0 7 16 1 0 0 0 0 17 1 1 0 0 0 0 11 16 1 0 0 0 0 8 18 1 0 0 0 0 18 9 1 0 0 0 0 18 19 2 0 0 0 0 15 20 1 0 0 0 0 20 21 1 0 0 0 0 21 22 1 0 0 0 0 22 23 1 0 0 0 0 22 24 1 0 0 0 0 13 25 1 0 0 0 0 22 26 1 0 0 0 0 14 27 1 0 0 0 0 27 28 1 0 0 0 0 M STY 1 1 SUP M SLB 1 1 1 M SAL 1 2 27 28 M SBL 1 1 30 M SMT 1 OCH3 M SBV 1 30 -6.2802 4.0311 S SKP 8 ID FLIE1CNI0002 KNApSAcK_ID C00010056 NAME Mirificoumestan hydrate;3,9-Dihydroxy-8-methoxy-7-(3-hydroxy-3-methylbutyl)coumestan CAS_RN 114865-44-0 FORMULA C21H20O7 EXACTMASS 384.120902994 AVERAGEMASS 384.37929999999994 SMILES C(C)(C)(O)CCc(c(OC)4)c(c3cc4O)c(C(=O)1)c(o3)c(c2)c(cc(O)c2)O1 M END