Mol:FL5FAAGL0062
From Metabolomics.JP
(Difference between revisions)
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− | Copyright: ARM project http://www.metabolome.jp/ | + | Copyright: ARM project http://www.metabolome.jp/ |
− | 38 41 0 0 0 0 0 0 0 0999 V2000 | + | 38 41 0 0 0 0 0 0 0 0999 V2000 |
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− | -1.4370 0.3097 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -1.4370 0.3097 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
− | -1.4370 0.9520 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -1.4370 0.9520 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
− | -1.9933 1.2732 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | -1.9933 1.2732 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
− | -1.9933 -0.5123 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | -1.9933 -0.5123 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
− | -0.8809 1.2731 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -0.8809 1.2731 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
− | -0.3139 0.9458 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -0.3139 0.9458 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
− | 0.2530 1.2731 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 0.2530 1.2731 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
− | 0.2530 1.9278 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 0.2530 1.9278 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
− | -0.3139 2.2551 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -0.3139 2.2551 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
− | -0.8809 1.9278 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -0.8809 1.9278 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
− | -0.7889 -0.2406 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | -0.7889 -0.2406 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
− | 0.2565 0.2508 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 0.2565 0.2508 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
− | -0.1311 -0.4206 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -0.1311 -0.4206 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
− | 0.6143 -0.2076 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | 0.6143 -0.2076 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
− | 1.3643 -0.4206 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 1.3643 -0.4206 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
− | 1.7521 0.2508 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 1.7521 0.2508 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
− | 1.0065 0.0378 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 1.0065 0.0378 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
− | -0.4706 0.0560 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | -0.4706 0.0560 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
− | 1.2754 0.5034 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | 1.2754 0.5034 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
− | 2.4628 -0.1596 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | 2.4628 -0.1596 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
− | 0.8199 2.2550 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | 0.8199 2.2550 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
− | -3.1059 -0.6536 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | -3.1059 -0.6536 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
− | -4.2731 1.1505 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | -4.2731 1.1505 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
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− | 2.4840 -1.1723 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | 2.4840 -1.1723 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
− | 2.4840 -1.8942 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 2.4840 -1.8942 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
− | 1.8849 -2.2401 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | 1.8849 -2.2401 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
− | 3.1092 -2.2551 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 3.1092 -2.2551 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
− | 4.2731 -2.2551 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | 4.2731 -2.2551 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
− | 3.6912 -1.9191 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 3.6912 -1.9191 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
− | 3.6912 -1.2548 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | 3.6912 -1.2548 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 |
− | 19 20 1 0 0 0 0 | + | 19 20 1 0 0 0 0 |
− | 20 21 1 1 0 0 0 | + | 20 21 1 1 0 0 0 |
− | 23 22 1 1 0 0 0 | + | 23 22 1 1 0 0 0 |
− | 23 24 1 0 0 0 0 | + | 23 24 1 0 0 0 0 |
− | 24 19 1 0 0 0 0 | + | 24 19 1 0 0 0 0 |
− | 19 25 1 0 0 0 0 | + | 19 25 1 0 0 0 0 |
− | 24 26 1 0 0 0 0 | + | 24 26 1 0 0 0 0 |
− | 23 27 1 0 0 0 0 | + | 23 27 1 0 0 0 0 |
− | 20 18 1 0 0 0 0 | + | 20 18 1 0 0 0 0 |
− | 18 8 1 0 0 0 0 | + | 18 8 1 0 0 0 0 |
− | 22 21 1 1 0 0 0 | + | 22 21 1 1 0 0 0 |
− | 15 28 1 0 0 0 0 | + | 15 28 1 0 0 0 0 |
− | 3 29 1 0 0 0 0 | + | 3 29 1 0 0 0 0 |
− | 1 30 1 0 0 0 0 | + | 1 30 1 0 0 0 0 |
− | 22 31 1 0 0 0 0 | + | 22 31 1 0 0 0 0 |
− | 31 32 1 0 0 0 0 | + | 31 32 1 0 0 0 0 |
− | 32 33 1 0 0 0 0 | + | 32 33 1 0 0 0 0 |
− | 33 34 2 0 0 0 0 | + | 33 34 2 0 0 0 0 |
− | 33 35 1 0 0 0 0 | + | 33 35 1 0 0 0 0 |
− | 36 37 1 0 0 0 0 | + | 36 37 1 0 0 0 0 |
− | 37 35 1 0 0 0 0 | + | 37 35 1 0 0 0 0 |
− | 37 38 2 0 0 0 0 | + | 37 38 2 0 0 0 0 |
− | S SKP 8 | + | S SKP 8 |
− | ID FL5FAAGL0062 | + | ID FL5FAAGL0062 |
− | KNApSAcK_ID C00005844 | + | KNApSAcK_ID C00005844 |
− | NAME Kaempferol 3-(6''-malonylglucoside) | + | NAME Kaempferol 3-(6''-malonylglucoside) |
− | CAS_RN 81149-02-2 | + | CAS_RN 81149-02-2 |
− | FORMULA C24H22O14 | + | FORMULA C24H22O14 |
− | EXACTMASS 534.100955412 | + | EXACTMASS 534.100955412 |
− | AVERAGEMASS 534.42308 | + | AVERAGEMASS 534.42308 |
− | SMILES O=C(CC(O)=O)OCC(O1)C(O)C(O)C(O)C1OC(=C3c(c4)ccc(c4)O)C(=O)c(c(O3)2)c(O)cc(O)c2 | + | SMILES O=C(CC(O)=O)OCC(O1)C(O)C(O)C(O)C1OC(=C3c(c4)ccc(c4)O)C(=O)c(c(O3)2)c(O)cc(O)c2 |
M END | M END | ||
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Latest revision as of 09:00, 14 March 2009
Copyright: ARM project http://www.metabolome.jp/ 38 41 0 0 0 0 0 0 0 0999 V2000 -3.6622 0.9520 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6622 0.3097 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1059 -0.0115 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5496 0.3097 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5496 0.9520 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1059 1.2732 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9933 -0.0115 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4370 0.3097 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4370 0.9520 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9933 1.2732 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.9933 -0.5123 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8809 1.2731 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3139 0.9458 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2530 1.2731 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2530 1.9278 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3139 2.2551 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8809 1.9278 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7889 -0.2406 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.2565 0.2508 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1311 -0.4206 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6143 -0.2076 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.3643 -0.4206 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7521 0.2508 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0065 0.0378 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4706 0.0560 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.2754 0.5034 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.4628 -0.1596 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8199 2.2550 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.1059 -0.6536 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.2731 1.1505 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.9933 -0.4206 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4840 -1.1723 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.4840 -1.8942 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8849 -2.2401 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.1092 -2.2551 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2731 -2.2551 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.6912 -1.9191 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6912 -1.2548 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 19 20 1 0 0 0 0 20 21 1 1 0 0 0 23 22 1 1 0 0 0 23 24 1 0 0 0 0 24 19 1 0 0 0 0 19 25 1 0 0 0 0 24 26 1 0 0 0 0 23 27 1 0 0 0 0 20 18 1 0 0 0 0 18 8 1 0 0 0 0 22 21 1 1 0 0 0 15 28 1 0 0 0 0 3 29 1 0 0 0 0 1 30 1 0 0 0 0 22 31 1 0 0 0 0 31 32 1 0 0 0 0 32 33 1 0 0 0 0 33 34 2 0 0 0 0 33 35 1 0 0 0 0 36 37 1 0 0 0 0 37 35 1 0 0 0 0 37 38 2 0 0 0 0 S SKP 8 ID FL5FAAGL0062 KNApSAcK_ID C00005844 NAME Kaempferol 3-(6''-malonylglucoside) CAS_RN 81149-02-2 FORMULA C24H22O14 EXACTMASS 534.100955412 AVERAGEMASS 534.42308 SMILES O=C(CC(O)=O)OCC(O1)C(O)C(O)C(O)C1OC(=C3c(c4)ccc(c4)O)C(=O)c(c(O3)2)c(O)cc(O)c2 M END