Mol:FL7AADGL0015
From Metabolomics.JP
(Difference between revisions)
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− | Copyright: ARM project http://www.metabolome.jp/ | + | Copyright: ARM project http://www.metabolome.jp/ |
− | 56 61 0 0 0 0 0 0 0 0999 V2000 | + | 56 61 0 0 0 0 0 0 0 0999 V2000 |
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− | -2.5457 -2.1475 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | -2.5457 -2.1475 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
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− | 36 37 2 0 0 0 0 | + | 36 37 2 0 0 0 0 |
− | 37 38 1 0 0 0 0 | + | 37 38 1 0 0 0 0 |
− | 38 39 2 0 0 0 0 | + | 38 39 2 0 0 0 0 |
− | 39 40 1 0 0 0 0 | + | 39 40 1 0 0 0 0 |
− | 40 41 2 0 0 0 0 | + | 40 41 2 0 0 0 0 |
− | 41 36 1 0 0 0 0 | + | 41 36 1 0 0 0 0 |
− | 39 42 1 0 0 0 0 | + | 39 42 1 0 0 0 0 |
− | 38 43 1 0 0 0 0 | + | 38 43 1 0 0 0 0 |
− | 44 45 1 1 0 0 0 | + | 44 45 1 1 0 0 0 |
− | 45 46 1 1 0 0 0 | + | 45 46 1 1 0 0 0 |
− | 47 46 1 1 0 0 0 | + | 47 46 1 1 0 0 0 |
− | 47 48 1 0 0 0 0 | + | 47 48 1 0 0 0 0 |
− | 48 49 1 0 0 0 0 | + | 48 49 1 0 0 0 0 |
− | 49 44 1 0 0 0 0 | + | 49 44 1 0 0 0 0 |
− | 44 50 1 0 0 0 0 | + | 44 50 1 0 0 0 0 |
− | 45 51 1 0 0 0 0 | + | 45 51 1 0 0 0 0 |
− | 46 52 1 0 0 0 0 | + | 46 52 1 0 0 0 0 |
− | 47 43 1 0 0 0 0 | + | 47 43 1 0 0 0 0 |
− | 15 53 1 0 0 0 0 | + | 15 53 1 0 0 0 0 |
− | 53 54 1 0 0 0 0 | + | 53 54 1 0 0 0 0 |
− | 49 55 1 0 0 0 0 | + | 49 55 1 0 0 0 0 |
− | 55 56 1 0 0 0 0 | + | 55 56 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 55 56 | + | M SAL 2 2 55 56 |
− | M SBL 2 1 60 | + | M SBL 2 1 60 |
− | M SMT 2 CH2OH | + | M SMT 2 CH2OH |
− | M SVB 2 60 -1.5597 -2.3142 | + | M SVB 2 60 -1.5597 -2.3142 |
− | M STY 1 1 SUP | + | M STY 1 1 SUP |
− | M SLB 1 1 1 | + | M SLB 1 1 1 |
− | M SAL 1 2 53 54 | + | M SAL 1 2 53 54 |
− | M SBL 1 1 58 | + | M SBL 1 1 58 |
− | M SMT 1 OCH3 | + | M SMT 1 OCH3 |
− | M SVB 1 58 0.7113 3.7203 | + | M SVB 1 58 0.7113 3.7203 |
− | S SKP 8 | + | S SKP 8 |
− | ID FL7AADGL0015 | + | ID FL7AADGL0015 |
− | KNApSAcK_ID C00006863 | + | KNApSAcK_ID C00006863 |
− | NAME Penidin 3-[6-(3-glucosylcaffeyl)glucoside] | + | NAME Penidin 3-[6-(3-glucosylcaffeyl)glucoside] |
− | CAS_RN 175737-95-8 | + | CAS_RN 175737-95-8 |
− | FORMULA C37H39O19 | + | FORMULA C37H39O19 |
− | EXACTMASS 787.208554066 | + | EXACTMASS 787.208554066 |
− | AVERAGEMASS 787.69416 | + | AVERAGEMASS 787.69416 |
− | SMILES c(c(O)6)c(c(c(c6)O)4)[o+1]c(c(c5)cc(c(c5)O)OC)c(c4)O[C@H](O1)C(O)C([C@H]([C@H]1COC(C=Cc(c2)ccc(O)c2O[C@H](O3)[C@H]([C@@H](O)[C@@H](O)C3CO)O)=O)O)O | + | SMILES c(c(O)6)c(c(c(c6)O)4)[o+1]c(c(c5)cc(c(c5)O)OC)c(c4)O[C@H](O1)C(O)C([C@H]([C@H]1COC(C=Cc(c2)ccc(O)c2O[C@H](O3)[C@H]([C@@H](O)[C@@H](O)C3CO)O)=O)O)O |
M END | M END | ||
− |
Latest revision as of 09:00, 14 March 2009
Copyright: ARM project http://www.metabolome.jp/ 56 61 0 0 0 0 0 0 0 0999 V2000 -2.9203 1.8410 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9203 1.1987 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3640 0.8775 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8077 1.1987 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8077 1.8410 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3640 2.1622 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2514 0.8775 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6951 1.1987 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6951 1.8410 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2514 2.1622 0.0000 O 0 3 0 0 0 0 0 0 0 0 0 0 -0.1390 2.1621 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4279 1.8348 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9949 2.1621 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9949 2.8168 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4279 3.1441 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1390 2.8168 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4764 2.1621 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.8609 3.3168 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.3640 0.2354 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.2790 0.4780 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.2238 0.4542 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 0.9556 -0.0104 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 1.4714 0.1371 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.9903 -0.0104 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 2.2586 0.4542 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 1.7428 0.3068 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 0.8593 0.8188 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.8845 0.8356 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5203 0.7661 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5400 0.1369 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1442 -0.4673 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.1439 -1.1709 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4764 -1.7471 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5707 -1.1702 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2612 -1.8094 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5554 -1.8097 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2505 -2.3375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6412 -2.3378 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3367 -1.8102 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6416 -1.2823 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2510 -1.2821 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2721 -1.8104 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3365 -2.8652 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7706 -2.9519 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.4124 -3.4247 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.8966 -3.2241 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.3989 -3.2188 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.7606 -2.8570 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.2874 -3.0462 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -2.2311 -2.9115 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7505 -3.8698 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.6010 -3.7203 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7113 3.7203 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.1526 4.6176 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5597 -2.3142 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5457 -2.1475 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 2 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 10 5 1 0 0 0 0 9 11 1 0 0 0 0 11 12 2 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 14 15 1 0 0 0 0 15 16 2 0 0 0 0 16 11 1 0 0 0 0 1 17 1 0 0 0 0 14 18 1 0 0 0 0 3 19 1 0 0 0 0 20 8 1 0 0 0 0 21 22 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 21 1 0 0 0 0 21 27 1 0 0 0 0 26 28 1 0 0 0 0 25 29 1 0 0 0 0 22 20 1 0 0 0 0 24 30 1 0 0 0 0 30 31 1 0 0 0 0 31 32 1 0 0 0 0 32 33 2 0 0 0 0 32 34 1 0 0 0 0 34 35 2 0 0 0 0 35 36 1 0 0 0 0 36 37 2 0 0 0 0 37 38 1 0 0 0 0 38 39 2 0 0 0 0 39 40 1 0 0 0 0 40 41 2 0 0 0 0 41 36 1 0 0 0 0 39 42 1 0 0 0 0 38 43 1 0 0 0 0 44 45 1 1 0 0 0 45 46 1 1 0 0 0 47 46 1 1 0 0 0 47 48 1 0 0 0 0 48 49 1 0 0 0 0 49 44 1 0 0 0 0 44 50 1 0 0 0 0 45 51 1 0 0 0 0 46 52 1 0 0 0 0 47 43 1 0 0 0 0 15 53 1 0 0 0 0 53 54 1 0 0 0 0 49 55 1 0 0 0 0 55 56 1 0 0 0 0 M STY 1 2 SUP M SLB 1 2 2 M SAL 2 2 55 56 M SBL 2 1 60 M SMT 2 CH2OH M SVB 2 60 -1.5597 -2.3142 M STY 1 1 SUP M SLB 1 1 1 M SAL 1 2 53 54 M SBL 1 1 58 M SMT 1 OCH3 M SVB 1 58 0.7113 3.7203 S SKP 8 ID FL7AADGL0015 KNApSAcK_ID C00006863 NAME Penidin 3-[6-(3-glucosylcaffeyl)glucoside] CAS_RN 175737-95-8 FORMULA C37H39O19 EXACTMASS 787.208554066 AVERAGEMASS 787.69416 SMILES c(c(O)6)c(c(c(c6)O)4)[o+1]c(c(c5)cc(c(c5)O)OC)c(c4)O[C@H](O1)C(O)C([C@H]([C@H]1COC(C=Cc(c2)ccc(O)c2O[C@H](O3)[C@H]([C@@H](O)[C@@H](O)C3CO)O)=O)O)O M END