Mol:FL2F3GGS0001
From Metabolomics.JP
(Difference between revisions)
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− | Copyright: ARM project http://www.metabolome.jp/ | + | Copyright: ARM project http://www.metabolome.jp/ |
− | 35 38 0 0 0 0 0 0 0 0999 V2000 | + | 35 38 0 0 0 0 0 0 0 0999 V2000 |
− | -2.2393 -2.6496 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -2.2393 -2.6496 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
− | -1.6401 -2.7020 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -1.6401 -2.7020 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
− | -1.2951 -2.2093 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -1.2951 -2.2093 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
− | -1.5493 -1.6641 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -1.5493 -1.6641 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
− | -2.1485 -1.6118 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -2.1485 -1.6118 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
− | -2.4935 -2.1044 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -2.4935 -2.1044 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
− | -0.6959 -2.2617 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -0.6959 -2.2617 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
− | -0.3510 -1.7690 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -0.3510 -1.7690 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
− | -0.6052 -1.2239 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 | + | -0.6052 -1.2239 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 |
− | -1.2043 -1.1715 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | -1.2043 -1.1715 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
− | -0.2605 -0.7317 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -0.2605 -0.7317 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
− | -0.4745 -2.7365 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | -0.4745 -2.7365 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
− | 0.3542 -0.7855 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 0.3542 -0.7855 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
− | 0.7081 -0.2801 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 0.7081 -0.2801 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
− | 0.4473 0.2792 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 0.4473 0.2792 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
− | -0.1674 0.3329 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -0.1674 0.3329 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
− | -0.5213 -0.1724 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -0.5213 -0.1724 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
− | -3.0921 -2.0521 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | -3.0921 -2.0521 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
− | -2.3342 -1.2135 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | -2.3342 -1.2135 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
− | 1.0207 1.0983 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | 1.0207 1.0983 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
− | 1.8667 1.2690 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 | + | 1.8667 1.2690 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 |
− | 1.4432 0.8608 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 | + | 1.4432 0.8608 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 |
− | 2.0314 0.8597 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | 2.0314 0.8597 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
− | 2.5370 0.5589 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 | + | 2.5370 0.5589 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 |
− | 2.9606 0.9671 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 | + | 2.9606 0.9671 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 |
− | 2.3723 0.9683 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 | + | 2.3723 0.9683 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 |
− | 2.5397 1.4281 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | 2.5397 1.4281 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
− | 1.8313 1.6753 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | 1.8313 1.6753 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
− | 3.9582 1.0370 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | 3.9582 1.0370 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
− | 3.2234 -0.1683 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 3.2234 -0.1683 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
− | 2.9368 -1.1264 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | 2.9368 -1.1264 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
− | -0.2114 0.8929 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | -0.2114 0.8929 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
− | -0.2897 1.8898 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -0.2897 1.8898 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
− | 1.7043 -0.3673 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | 1.7043 -0.3673 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
− | 2.7004 -0.4547 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 2.7004 -0.4547 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
− | 1 2 2 0 0 0 0 | + | 1 2 2 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 2 0 0 0 0 | + | 5 6 2 0 0 0 0 |
− | 6 1 1 0 0 0 0 | + | 6 1 1 0 0 0 0 |
− | 3 7 1 0 0 0 0 | + | 3 7 1 0 0 0 0 |
− | 7 8 1 0 0 0 0 | + | 7 8 1 0 0 0 0 |
− | 8 9 1 0 0 0 0 | + | 8 9 1 0 0 0 0 |
− | 9 10 1 0 0 0 0 | + | 9 10 1 0 0 0 0 |
− | 10 4 1 0 0 0 0 | + | 10 4 1 0 0 0 0 |
− | 9 11 1 0 0 0 0 | + | 9 11 1 0 0 0 0 |
− | 7 12 2 0 0 0 0 | + | 7 12 2 0 0 0 0 |
− | 11 13 2 0 0 0 0 | + | 11 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 11 1 0 0 0 0 | + | 17 11 1 0 0 0 0 |
− | 6 18 1 0 0 0 0 | + | 6 18 1 0 0 0 0 |
− | 5 19 1 0 0 0 0 | + | 5 19 1 0 0 0 0 |
− | 15 20 1 0 0 0 0 | + | 15 20 1 0 0 0 0 |
− | 21 22 1 0 0 0 0 | + | 21 22 1 0 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 |
− | 25 24 1 1 0 0 0 | + | 25 24 1 1 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 |
− | 20 22 1 0 0 0 0 | + | 20 22 1 0 0 0 0 |
− | 26 27 1 0 0 0 0 | + | 26 27 1 0 0 0 0 |
− | 21 28 1 0 0 0 0 | + | 21 28 1 0 0 0 0 |
− | 25 29 1 0 0 0 0 | + | 25 29 1 0 0 0 0 |
− | 24 30 1 0 0 0 0 | + | 24 30 1 0 0 0 0 |
− | 30 31 1 0 0 0 0 | + | 30 31 1 0 0 0 0 |
− | 16 32 1 0 0 0 0 | + | 16 32 1 0 0 0 0 |
− | 32 33 1 0 0 0 0 | + | 32 33 1 0 0 0 0 |
− | 14 34 1 0 0 0 0 | + | 14 34 1 0 0 0 0 |
− | 34 35 1 0 0 0 0 | + | 34 35 1 0 0 0 0 |
− | M STY 1 3 SUP | + | M STY 1 3 SUP |
− | M SLB 1 3 3 | + | M SLB 1 3 3 |
− | M SAL 3 2 30 31 | + | M SAL 3 2 30 31 |
− | M SBL 3 1 33 | + | M SBL 3 1 33 |
− | M SMT 3 CH2OH | + | M SMT 3 CH2OH |
− | M SVB 3 33 3.1838 0.6217 | + | M SVB 3 33 3.1838 0.6217 |
− | M STY 1 2 SUP | + | M STY 1 2 SUP |
− | M SLB 1 2 2 | + | M SLB 1 2 2 |
− | M SAL 2 2 34 35 | + | M SAL 2 2 34 35 |
− | M SBL 2 1 37 | + | M SBL 2 1 37 |
− | M SMT 2 OCH3 | + | M SMT 2 OCH3 |
− | M SVB 2 37 0.4275 -0.0688 | + | M SVB 2 37 0.4275 -0.0688 |
− | M STY 1 1 SUP | + | M STY 1 1 SUP |
− | M SLB 1 1 1 | + | M SLB 1 1 1 |
− | M SAL 1 2 32 33 | + | M SAL 1 2 32 33 |
− | M SBL 1 1 35 | + | M SBL 1 1 35 |
− | M SMT 1 OCH3 | + | M SMT 1 OCH3 |
− | M SVB 1 35 -0.0428 1.5891 | + | M SVB 1 35 -0.0428 1.5891 |
− | S SKP 8 | + | S SKP 8 |
− | ID FL2F3GGS0001 | + | ID FL2F3GGS0001 |
− | KNApSAcK_ID C00008396 | + | KNApSAcK_ID C00008396 |
− | NAME 7,8,4'-Trihydroxy-3',5'-dimethoxyflavanone 4'-O-glucoside | + | NAME 7,8,4'-Trihydroxy-3',5'-dimethoxyflavanone 4'-O-glucoside |
− | CAS_RN 115236-25-4 | + | CAS_RN 115236-25-4 |
− | FORMULA C23H26O12 | + | FORMULA C23H26O12 |
− | EXACTMASS 494.142426296 | + | EXACTMASS 494.142426296 |
− | AVERAGEMASS 494.44534 | + | AVERAGEMASS 494.44534 |
− | SMILES [C@H](O4)(C(O)C([C@H]([C@@H](CO)4)O)O)Oc(c(OC)3)c(OC)cc(c3)C(O2)CC(c(c21)ccc(O)c1O)=O | + | SMILES [C@H](O4)(C(O)C([C@H]([C@@H](CO)4)O)O)Oc(c(OC)3)c(OC)cc(c3)C(O2)CC(c(c21)ccc(O)c1O)=O |
M END | M END | ||
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Latest revision as of 09:00, 14 March 2009
Copyright: ARM project http://www.metabolome.jp/ 35 38 0 0 0 0 0 0 0 0999 V2000 -2.2393 -2.6496 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6401 -2.7020 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2951 -2.2093 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5493 -1.6641 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1485 -1.6118 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4935 -2.1044 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6959 -2.2617 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3510 -1.7690 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6052 -1.2239 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -1.2043 -1.1715 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.2605 -0.7317 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4745 -2.7365 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3542 -0.7855 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7081 -0.2801 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4473 0.2792 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1674 0.3329 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5213 -0.1724 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0921 -2.0521 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.3342 -1.2135 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0207 1.0983 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.8667 1.2690 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 1.4432 0.8608 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 2.0314 0.8597 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5370 0.5589 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 2.9606 0.9671 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 2.3723 0.9683 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 2.5397 1.4281 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.8313 1.6753 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.9582 1.0370 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.2234 -0.1683 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9368 -1.1264 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.2114 0.8929 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.2897 1.8898 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7043 -0.3673 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.7004 -0.4547 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 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 2 0 0 0 0 6 1 1 0 0 0 0 3 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 4 1 0 0 0 0 9 11 1 0 0 0 0 7 12 2 0 0 0 0 11 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 11 1 0 0 0 0 6 18 1 0 0 0 0 5 19 1 0 0 0 0 15 20 1 0 0 0 0 21 22 1 0 0 0 0 22 23 1 1 0 0 0 24 23 1 1 0 0 0 25 24 1 1 0 0 0 25 26 1 0 0 0 0 26 21 1 0 0 0 0 20 22 1 0 0 0 0 26 27 1 0 0 0 0 21 28 1 0 0 0 0 25 29 1 0 0 0 0 24 30 1 0 0 0 0 30 31 1 0 0 0 0 16 32 1 0 0 0 0 32 33 1 0 0 0 0 14 34 1 0 0 0 0 34 35 1 0 0 0 0 M STY 1 3 SUP M SLB 1 3 3 M SAL 3 2 30 31 M SBL 3 1 33 M SMT 3 CH2OH M SVB 3 33 3.1838 0.6217 M STY 1 2 SUP M SLB 1 2 2 M SAL 2 2 34 35 M SBL 2 1 37 M SMT 2 OCH3 M SVB 2 37 0.4275 -0.0688 M STY 1 1 SUP M SLB 1 1 1 M SAL 1 2 32 33 M SBL 1 1 35 M SMT 1 OCH3 M SVB 1 35 -0.0428 1.5891 S SKP 8 ID FL2F3GGS0001 KNApSAcK_ID C00008396 NAME 7,8,4'-Trihydroxy-3',5'-dimethoxyflavanone 4'-O-glucoside CAS_RN 115236-25-4 FORMULA C23H26O12 EXACTMASS 494.142426296 AVERAGEMASS 494.44534 SMILES [C@H](O4)(C(O)C([C@H]([C@@H](CO)4)O)O)Oc(c(OC)3)c(OC)cc(c3)C(O2)CC(c(c21)ccc(O)c1O)=O M END