Mol:FL5FECGL0002
From Metabolomics.JP
(Difference between revisions)
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− | Copyright: ARM project http://www.metabolome.jp/ | + | Copyright: ARM project http://www.metabolome.jp/ |
− | 45 49 0 0 0 0 0 0 0 0999 V2000 | + | 45 49 0 0 0 0 0 0 0 0999 V2000 |
− | -1.1750 -0.1383 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -1.1750 -0.1383 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
− | -1.1750 -0.7806 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -1.1750 -0.7806 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
− | -0.6187 -1.1018 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -0.6187 -1.1018 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
− | -0.0624 -0.7806 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -0.0624 -0.7806 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
− | -0.0624 -0.1383 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -0.0624 -0.1383 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
− | -0.6187 0.1829 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -0.6187 0.1829 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
− | 0.4939 -1.1018 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 0.4939 -1.1018 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
− | 1.0502 -0.7806 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 1.0502 -0.7806 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
− | 1.0502 -0.1383 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 1.0502 -0.1383 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
− | 0.4939 0.1829 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | 0.4939 0.1829 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
− | 0.4939 -1.6026 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | 0.4939 -1.6026 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
− | 1.6063 0.1828 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 1.6063 0.1828 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
− | 2.1733 -0.1445 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 2.1733 -0.1445 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
− | 2.7402 0.1828 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 2.7402 0.1828 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
− | 2.7402 0.8375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 2.7402 0.8375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
− | 2.1733 1.1648 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 2.1733 1.1648 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
− | 1.6063 0.8375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 1.6063 0.8375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
− | -1.7311 0.1828 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | -1.7311 0.1828 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
− | 1.4444 -1.1695 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | 1.4444 -1.1695 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
− | -0.6187 -1.7439 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | -0.6187 -1.7439 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
− | 2.1733 1.8193 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | 2.1733 1.8193 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
− | -4.4447 -0.3568 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 | + | -4.4447 -0.3568 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 |
− | -4.0177 -0.9203 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 | + | -4.0177 -0.9203 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 |
− | -3.4030 -0.6812 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 | + | -3.4030 -0.6812 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 |
− | -2.8097 -0.6748 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 | + | -2.8097 -0.6748 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 |
− | -3.2408 -0.2437 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | -3.2408 -0.2437 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
− | -3.8688 -0.4692 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 | + | -3.8688 -0.4692 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 |
− | -4.9219 -0.0813 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | -4.9219 -0.0813 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
− | -4.4207 -1.4509 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | -4.4207 -1.4509 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
− | -3.0507 -1.2726 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | -3.0507 -1.2726 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
− | 2.9950 -0.9125 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 | + | 2.9950 -0.9125 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 |
− | 2.6941 -1.4335 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 | + | 2.6941 -1.4335 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 |
− | 3.2726 -1.2682 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | 3.2726 -1.2682 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
− | 3.8546 -1.4335 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 | + | 3.8546 -1.4335 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 |
− | 4.1555 -0.9125 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 | + | 4.1555 -0.9125 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 |
− | 3.5770 -1.0778 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 | + | 3.5770 -1.0778 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 |
− | 2.4363 -1.0622 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | 2.4363 -1.0622 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
− | 3.6184 -0.6032 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | 3.6184 -0.6032 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
− | 4.5895 -1.1631 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | 4.5895 -1.1631 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
− | 3.3070 1.1647 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | 3.3070 1.1647 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
− | -1.7311 -1.1017 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | -1.7311 -1.1017 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
− | 4.0542 -1.7259 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 4.0542 -1.7259 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
− | 4.0542 -2.5508 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | 4.0542 -2.5508 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
− | -4.1564 0.2911 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -4.1564 0.2911 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
− | -3.5233 1.0652 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | -3.5233 1.0652 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 |
− | 1 18 1 0 0 0 0 | + | 1 18 1 0 0 0 0 |
− | 8 19 1 0 0 0 0 | + | 8 19 1 0 0 0 0 |
− | 3 20 1 0 0 0 0 | + | 3 20 1 0 0 0 0 |
− | 16 21 1 0 0 0 0 | + | 16 21 1 0 0 0 0 |
− | 22 23 1 1 0 0 0 | + | 22 23 1 1 0 0 0 |
− | 23 24 1 1 0 0 0 | + | 23 24 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 27 1 0 0 0 0 | + | 26 27 1 0 0 0 0 |
− | 27 22 1 0 0 0 0 | + | 27 22 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 |
− | 24 30 1 0 0 0 0 | + | 24 30 1 0 0 0 0 |
− | 25 18 1 0 0 0 0 | + | 25 18 1 0 0 0 0 |
− | 31 32 1 0 0 0 0 | + | 31 32 1 0 0 0 0 |
− | 32 33 1 1 0 0 0 | + | 32 33 1 1 0 0 0 |
− | 33 34 1 1 0 0 0 | + | 33 34 1 1 0 0 0 |
− | 35 34 1 1 0 0 0 | + | 35 34 1 1 0 0 0 |
− | 35 36 1 0 0 0 0 | + | 35 36 1 0 0 0 0 |
− | 36 31 1 0 0 0 0 | + | 36 31 1 0 0 0 0 |
− | 31 37 1 0 0 0 0 | + | 31 37 1 0 0 0 0 |
− | 36 38 1 0 0 0 0 | + | 36 38 1 0 0 0 0 |
− | 35 39 1 0 0 0 0 | + | 35 39 1 0 0 0 0 |
− | 32 19 1 0 0 0 0 | + | 32 19 1 0 0 0 0 |
− | 15 40 1 0 0 0 0 | + | 15 40 1 0 0 0 0 |
− | 2 41 1 0 0 0 0 | + | 2 41 1 0 0 0 0 |
− | 34 42 1 0 0 0 0 | + | 34 42 1 0 0 0 0 |
− | 42 43 1 0 0 0 0 | + | 42 43 1 0 0 0 0 |
− | 27 44 1 0 0 0 0 | + | 27 44 1 0 0 0 0 |
− | 44 45 1 0 0 0 0 | + | 44 45 1 0 0 0 0 |
− | M STY 1 2 SUP | + | M STY 1 2 SUP |
− | M SLB 1 2 2 | + | M SLB 1 2 2 |
− | M SAL 2 2 44 45 | + | M SAL 2 2 44 45 |
− | M SBL 2 1 48 | + | M SBL 2 1 48 |
− | M SMT 2 CH2OH | + | M SMT 2 CH2OH |
− | M SVB 2 48 -4.1564 0.2911 | + | M SVB 2 48 -4.1564 0.2911 |
− | M STY 1 1 SUP | + | M STY 1 1 SUP |
− | M SLB 1 1 1 | + | M SLB 1 1 1 |
− | M SAL 1 2 42 43 | + | M SAL 1 2 42 43 |
− | M SBL 1 1 46 | + | M SBL 1 1 46 |
− | M SMT 1 CH2OH | + | M SMT 1 CH2OH |
− | M SVB 1 46 4.2076 -1.4068 | + | M SVB 1 46 4.2076 -1.4068 |
− | S SKP 8 | + | S SKP 8 |
− | ID FL5FECGL0002 | + | ID FL5FECGL0002 |
− | KNApSAcK_ID C00005634 | + | KNApSAcK_ID C00005634 |
− | NAME Quercetagetin 3,7-diglucoside | + | NAME Quercetagetin 3,7-diglucoside |
− | CAS_RN 65180-48-5 | + | CAS_RN 65180-48-5 |
− | FORMULA C27H30O18 | + | FORMULA C27H30O18 |
− | EXACTMASS 642.143214156 | + | EXACTMASS 642.143214156 |
− | AVERAGEMASS 642.5163 | + | AVERAGEMASS 642.5163 |
− | SMILES C([C@H]([C@@H]5O)O[C@H](C(O)C(O)5)OC(C4=O)=C(Oc(c34)cc(c(c(O)3)O)O[C@@H]([C@H]2O)OC(CO)[C@H](O)[C@@H]2O)c(c1)ccc(O)c(O)1)O | + | SMILES C([C@H]([C@@H]5O)O[C@H](C(O)C(O)5)OC(C4=O)=C(Oc(c34)cc(c(c(O)3)O)O[C@@H]([C@H]2O)OC(CO)[C@H](O)[C@@H]2O)c(c1)ccc(O)c(O)1)O |
M END | M END | ||
− |
Latest revision as of 09:00, 14 March 2009
Copyright: ARM project http://www.metabolome.jp/ 45 49 0 0 0 0 0 0 0 0999 V2000 -1.1750 -0.1383 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1750 -0.7806 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6187 -1.1018 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0624 -0.7806 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0624 -0.1383 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6187 0.1829 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4939 -1.1018 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0502 -0.7806 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0502 -0.1383 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4939 0.1829 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.4939 -1.6026 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.6063 0.1828 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1733 -0.1445 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7402 0.1828 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7402 0.8375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1733 1.1648 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6063 0.8375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7311 0.1828 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4444 -1.1695 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.6187 -1.7439 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.1733 1.8193 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.4447 -0.3568 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -4.0177 -0.9203 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.4030 -0.6812 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.8097 -0.6748 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.2408 -0.2437 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.8688 -0.4692 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -4.9219 -0.0813 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.4207 -1.4509 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.0507 -1.2726 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.9950 -0.9125 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 2.6941 -1.4335 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 3.2726 -1.2682 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.8546 -1.4335 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 4.1555 -0.9125 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 3.5770 -1.0778 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 2.4363 -1.0622 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.6184 -0.6032 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5895 -1.1631 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.3070 1.1647 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7311 -1.1017 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.0542 -1.7259 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0542 -2.5508 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.1564 0.2911 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5233 1.0652 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 1 18 1 0 0 0 0 8 19 1 0 0 0 0 3 20 1 0 0 0 0 16 21 1 0 0 0 0 22 23 1 1 0 0 0 23 24 1 1 0 0 0 25 24 1 1 0 0 0 25 26 1 0 0 0 0 26 27 1 0 0 0 0 27 22 1 0 0 0 0 22 28 1 0 0 0 0 23 29 1 0 0 0 0 24 30 1 0 0 0 0 25 18 1 0 0 0 0 31 32 1 0 0 0 0 32 33 1 1 0 0 0 33 34 1 1 0 0 0 35 34 1 1 0 0 0 35 36 1 0 0 0 0 36 31 1 0 0 0 0 31 37 1 0 0 0 0 36 38 1 0 0 0 0 35 39 1 0 0 0 0 32 19 1 0 0 0 0 15 40 1 0 0 0 0 2 41 1 0 0 0 0 34 42 1 0 0 0 0 42 43 1 0 0 0 0 27 44 1 0 0 0 0 44 45 1 0 0 0 0 M STY 1 2 SUP M SLB 1 2 2 M SAL 2 2 44 45 M SBL 2 1 48 M SMT 2 CH2OH M SVB 2 48 -4.1564 0.2911 M STY 1 1 SUP M SLB 1 1 1 M SAL 1 2 42 43 M SBL 1 1 46 M SMT 1 CH2OH M SVB 1 46 4.2076 -1.4068 S SKP 8 ID FL5FECGL0002 KNApSAcK_ID C00005634 NAME Quercetagetin 3,7-diglucoside CAS_RN 65180-48-5 FORMULA C27H30O18 EXACTMASS 642.143214156 AVERAGEMASS 642.5163 SMILES C([C@H]([C@@H]5O)O[C@H](C(O)C(O)5)OC(C4=O)=C(Oc(c34)cc(c(c(O)3)O)O[C@@H]([C@H]2O)OC(CO)[C@H](O)[C@@H]2O)c(c1)ccc(O)c(O)1)O M END