Mol:FL5FAAGS0063
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 |
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− | 1.6476 -1.6332 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | 1.6476 -1.6332 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
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− | 2.5305 -1.2776 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 2.5305 -1.2776 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
− | 1.9520 -1.4428 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 1.9520 -1.4428 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
− | 0.8113 -1.4273 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | 0.8113 -1.4273 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
− | 2.1902 -1.0303 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | 2.1902 -1.0303 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
− | 2.9646 -1.5282 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | 2.9646 -1.5282 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
− | 2.7812 -1.7986 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 2.7812 -1.7986 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
− | 2.7812 -2.6485 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | 2.7812 -2.6485 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
− | 3.1272 -3.2479 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 3.1272 -3.2479 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
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− | 8 9 2 0 0 0 0 | + | 8 9 2 0 0 0 0 |
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− | 10 5 1 0 0 0 0 | + | 10 5 1 0 0 0 0 |
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− | 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 |
− | 3 18 1 0 0 0 0 | + | 3 18 1 0 0 0 0 |
− | 19 15 1 0 0 0 0 | + | 19 15 1 0 0 0 0 |
− | 4 3 1 0 0 0 0 | + | 4 3 1 0 0 0 0 |
− | 1 20 1 0 0 0 0 | + | 1 20 1 0 0 0 0 |
− | 21 8 1 0 0 0 0 | + | 21 8 1 0 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 25 1 0 0 0 0 | + | 24 25 1 0 0 0 0 |
− | 25 26 1 0 0 0 0 | + | 25 26 1 0 0 0 0 |
− | 26 27 1 1 0 0 0 | + | 26 27 1 1 0 0 0 |
− | 27 22 1 1 0 0 0 | + | 27 22 1 1 0 0 0 |
− | 27 28 1 0 0 0 0 | + | 27 28 1 0 0 0 0 |
− | 22 29 1 0 0 0 0 | + | 22 29 1 0 0 0 0 |
− | 23 30 1 0 0 0 0 | + | 23 30 1 0 0 0 0 |
− | 24 31 1 0 0 0 0 | + | 24 31 1 0 0 0 0 |
− | 26 21 1 0 0 0 0 | + | 26 21 1 0 0 0 0 |
− | 32 33 1 0 0 0 0 | + | 32 33 1 0 0 0 0 |
− | 33 34 1 1 0 0 0 | + | 33 34 1 1 0 0 0 |
− | 34 35 1 1 0 0 0 | + | 34 35 1 1 0 0 0 |
− | 36 35 1 1 0 0 0 | + | 36 35 1 1 0 0 0 |
− | 36 37 1 0 0 0 0 | + | 36 37 1 0 0 0 0 |
− | 37 32 1 0 0 0 0 | + | 37 32 1 0 0 0 0 |
− | 32 38 1 0 0 0 0 | + | 32 38 1 0 0 0 0 |
− | 37 39 1 0 0 0 0 | + | 37 39 1 0 0 0 0 |
− | 36 40 1 0 0 0 0 | + | 36 40 1 0 0 0 0 |
− | 35 41 1 0 0 0 0 | + | 35 41 1 0 0 0 0 |
− | 30 33 1 0 0 0 0 | + | 30 33 1 0 0 0 0 |
− | 41 42 1 0 0 0 0 | + | 41 42 1 0 0 0 0 |
− | 42 43 1 0 0 0 0 | + | 42 43 1 0 0 0 0 |
− | 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 |
− | S SKP 8 | + | S SKP 8 |
− | ID FL5FAAGS0063 | + | ID FL5FAAGS0063 |
− | KNApSAcK_ID C00005886 | + | KNApSAcK_ID C00005886 |
− | NAME Multiflorin A | + | NAME Multiflorin A |
− | CAS_RN 61358-52-9 | + | CAS_RN 61358-52-9 |
− | FORMULA C29H32O16 | + | FORMULA C29H32O16 |
− | EXACTMASS 636.1690349759999 | + | EXACTMASS 636.1690349759999 |
− | AVERAGEMASS 636.5547799999999 | + | AVERAGEMASS 636.5547799999999 |
− | SMILES c(c(O)5)c(O)c(c(c5)3)C(=O)C(=C(c(c4)ccc(O)c4)O3)OC(C2O)OC(C(C2O)OC(O1)C(O)C(O)C(C1COC(C)=O)O)C | + | SMILES c(c(O)5)c(O)c(c(c5)3)C(=O)C(=C(c(c4)ccc(O)c4)O3)OC(C2O)OC(C(C2O)OC(O1)C(O)C(O)C(C1COC(C)=O)O)C |
M END | M END | ||
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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 -3.3775 2.2811 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3775 1.6387 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8212 1.3175 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2649 1.6387 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2649 2.2811 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8212 2.6022 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7086 1.3175 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1523 1.6387 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1523 2.2811 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7086 2.6022 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7086 0.8167 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.4518 2.7259 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1152 2.3985 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6821 2.7259 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6821 3.3806 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1152 3.7079 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4518 3.3806 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8212 0.6754 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.2889 3.7309 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.8931 2.7348 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.5229 1.2753 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.5882 -0.7408 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0528 -1.0499 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2227 -0.4555 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0528 0.1426 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.5882 0.4517 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4183 -0.1427 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2382 -0.1427 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.4506 -1.2541 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0878 -1.6171 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3059 -0.7607 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3700 -1.2776 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0692 -1.7986 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6476 -1.6332 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.2296 -1.7986 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5305 -1.2776 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9520 -1.4428 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8113 -1.4273 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.1902 -1.0303 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.9646 -1.5282 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.7812 -1.7986 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7812 -2.6485 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.1272 -3.2479 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9978 -3.7309 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.8931 -3.2479 0.0000 C 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 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 3 18 1 0 0 0 0 19 15 1 0 0 0 0 4 3 1 0 0 0 0 1 20 1 0 0 0 0 21 8 1 0 0 0 0 23 22 1 1 0 0 0 23 24 1 0 0 0 0 24 25 1 0 0 0 0 25 26 1 0 0 0 0 26 27 1 1 0 0 0 27 22 1 1 0 0 0 27 28 1 0 0 0 0 22 29 1 0 0 0 0 23 30 1 0 0 0 0 24 31 1 0 0 0 0 26 21 1 0 0 0 0 32 33 1 0 0 0 0 33 34 1 1 0 0 0 34 35 1 1 0 0 0 36 35 1 1 0 0 0 36 37 1 0 0 0 0 37 32 1 0 0 0 0 32 38 1 0 0 0 0 37 39 1 0 0 0 0 36 40 1 0 0 0 0 35 41 1 0 0 0 0 30 33 1 0 0 0 0 41 42 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 S SKP 8 ID FL5FAAGS0063 KNApSAcK_ID C00005886 NAME Multiflorin A CAS_RN 61358-52-9 FORMULA C29H32O16 EXACTMASS 636.1690349759999 AVERAGEMASS 636.5547799999999 SMILES c(c(O)5)c(O)c(c(c5)3)C(=O)C(=C(c(c4)ccc(O)c4)O3)OC(C2O)OC(C(C2O)OC(O1)C(O)C(O)C(C1COC(C)=O)O)C M END