Mol:FL3FAADS0043
From Metabolomics.JP
(Difference between revisions)
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− | Copyright: ARM project http://www.metabolome.jp/ | + | Copyright: ARM project http://www.metabolome.jp/ |
− | 54 59 0 0 0 0 0 0 0 0999 V2000 | + | 54 59 0 0 0 0 0 0 0 0999 V2000 |
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− | 33 40 1 0 0 0 0 | + | 33 40 1 0 0 0 0 |
− | 34 41 1 0 0 0 0 | + | 34 41 1 0 0 0 0 |
− | 35 31 1 0 0 0 0 | + | 35 31 1 0 0 0 0 |
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− | 43 44 2 0 0 0 0 | + | 43 44 2 0 0 0 0 |
− | 43 45 1 0 0 0 0 | + | 43 45 1 0 0 0 0 |
− | 45 46 2 0 0 0 0 | + | 45 46 2 0 0 0 0 |
− | 46 47 1 0 0 0 0 | + | 46 47 1 0 0 0 0 |
− | 47 48 2 0 0 0 0 | + | 47 48 2 0 0 0 0 |
− | 48 49 1 0 0 0 0 | + | 48 49 1 0 0 0 0 |
− | 49 50 2 0 0 0 0 | + | 49 50 2 0 0 0 0 |
− | 50 51 1 0 0 0 0 | + | 50 51 1 0 0 0 0 |
− | 51 52 2 0 0 0 0 | + | 51 52 2 0 0 0 0 |
− | 52 47 1 0 0 0 0 | + | 52 47 1 0 0 0 0 |
− | 50 53 1 0 0 0 0 | + | 50 53 1 0 0 0 0 |
− | 42 38 1 0 0 0 0 | + | 42 38 1 0 0 0 0 |
− | 49 54 1 0 0 0 0 | + | 49 54 1 0 0 0 0 |
− | S SKP 8 | + | S SKP 8 |
− | ID FL3FAADS0043 | + | ID FL3FAADS0043 |
− | KNApSAcK_ID C00014076 | + | KNApSAcK_ID C00014076 |
− | NAME Isovitexin 7-O-(6'''-caffeoyl)-beta-D-glucopyranoside | + | NAME Isovitexin 7-O-(6'''-caffeoyl)-beta-D-glucopyranoside |
− | CAS_RN 165746-63-4 | + | CAS_RN 165746-63-4 |
− | FORMULA C36H36O18 | + | FORMULA C36H36O18 |
− | EXACTMASS 756.190164348 | + | EXACTMASS 756.190164348 |
− | AVERAGEMASS 756.6602399999999 | + | AVERAGEMASS 756.6602399999999 |
− | SMILES Oc(c3C(C(O)6)OC(C(C(O)6)O)CO)c(c2cc(OC(O4)C(O)C(O)C(O)C4COC(C=Cc(c5)ccc(c(O)5)O)=O)3)C(C=C(O2)c(c1)ccc(O)c1)=O | + | SMILES Oc(c3C(C(O)6)OC(C(C(O)6)O)CO)c(c2cc(OC(O4)C(O)C(O)C(O)C4COC(C=Cc(c5)ccc(c(O)5)O)=O)3)C(C=C(O2)c(c1)ccc(O)c1)=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/ 54 59 0 0 0 0 0 0 0 0999 V2000 3.9265 -0.1445 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2121 0.2680 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.4976 -0.1445 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4976 -0.9695 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2121 -1.3820 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9265 -0.9695 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7831 0.2680 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0687 -0.1445 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0687 -0.9695 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7831 -1.3820 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2121 -1.9541 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.8358 -1.3650 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4232 -2.0797 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6248 -1.8706 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1686 -2.0974 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2439 -1.3827 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.0423 -1.5917 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1993 -1.0059 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6791 -0.7289 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.3190 -1.8482 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.8719 -1.8207 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7963 -2.5105 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.7279 0.3182 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4424 -0.0943 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1569 0.3182 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1569 1.1432 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4424 1.5557 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7279 1.1432 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8403 1.5378 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7831 -2.1520 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3782 0.2542 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.9843 0.3345 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5717 -0.3802 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7733 -0.1711 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0201 -0.3979 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3924 0.3168 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.1908 0.1078 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3478 0.6936 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4675 -0.1487 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.0204 -0.1212 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.9448 -0.8110 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.8948 1.0835 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.3067 1.7970 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8948 2.5105 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.1306 1.7970 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5425 1.0835 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3664 1.0835 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7789 1.7980 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6039 1.7980 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0164 1.0835 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6039 0.3690 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7789 0.3690 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.8403 1.0835 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.1592 2.3533 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 3 7 1 0 0 0 0 7 8 2 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 10 4 1 0 0 0 0 5 11 2 0 0 0 0 12 13 1 1 0 0 0 13 14 1 1 0 0 0 15 14 1 1 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 17 12 1 0 0 0 0 17 18 1 0 0 0 0 18 19 1 0 0 0 0 12 20 1 0 0 0 0 13 21 1 0 0 0 0 14 22 1 0 0 0 0 9 15 1 0 0 0 0 1 23 1 0 0 0 0 23 24 2 0 0 0 0 24 25 1 0 0 0 0 25 26 2 0 0 0 0 26 27 1 0 0 0 0 27 28 2 0 0 0 0 28 23 1 0 0 0 0 26 29 1 0 0 0 0 10 30 1 0 0 0 0 8 31 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 37 1 0 0 0 0 37 32 1 0 0 0 0 37 38 1 0 0 0 0 32 39 1 0 0 0 0 33 40 1 0 0 0 0 34 41 1 0 0 0 0 35 31 1 0 0 0 0 42 43 1 0 0 0 0 43 44 2 0 0 0 0 43 45 1 0 0 0 0 45 46 2 0 0 0 0 46 47 1 0 0 0 0 47 48 2 0 0 0 0 48 49 1 0 0 0 0 49 50 2 0 0 0 0 50 51 1 0 0 0 0 51 52 2 0 0 0 0 52 47 1 0 0 0 0 50 53 1 0 0 0 0 42 38 1 0 0 0 0 49 54 1 0 0 0 0 S SKP 8 ID FL3FAADS0043 KNApSAcK_ID C00014076 NAME Isovitexin 7-O-(6'''-caffeoyl)-beta-D-glucopyranoside CAS_RN 165746-63-4 FORMULA C36H36O18 EXACTMASS 756.190164348 AVERAGEMASS 756.6602399999999 SMILES Oc(c3C(C(O)6)OC(C(C(O)6)O)CO)c(c2cc(OC(O4)C(O)C(O)C(O)C4COC(C=Cc(c5)ccc(c(O)5)O)=O)3)C(C=C(O2)c(c1)ccc(O)c1)=O M END