Mol:FL4DACGS0010
From Metabolomics.JP
(Difference between revisions)
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− | Copyright: ARM project http://www.metabolome.jp/ | + | Copyright: ARM project http://www.metabolome.jp/ |
− | 44 48 0 0 0 0 0 0 0 0999 V2000 | + | 44 48 0 0 0 0 0 0 0 0999 V2000 |
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− | -3.5908 1.2508 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -3.5908 1.2508 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
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− | -0.3910 1.2495 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -0.3910 1.2495 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
− | -0.3910 1.8600 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -0.3910 1.8600 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
− | -0.9197 2.1653 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -0.9197 2.1653 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
− | -1.4484 1.8600 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -1.4484 1.8600 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
− | -4.5623 1.2373 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | -4.5623 1.2373 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
− | -1.5599 -0.2281 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | -1.5599 -0.2281 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
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− | -3.5908 -0.5530 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | -3.5908 -0.5530 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
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− | -0.0575 -0.2443 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | -0.0575 -0.2443 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
− | 0.5245 -0.4096 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 0.5245 -0.4096 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
− | 0.8254 0.1114 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 0.8254 0.1114 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
− | 0.2469 -0.0538 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 0.2469 -0.0538 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
− | -0.8938 -0.0383 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | -0.8938 -0.0383 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
− | 0.4850 0.3587 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | 0.4850 0.3587 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
− | 1.2594 -0.1392 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | 1.2594 -0.1392 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
− | 1.4822 -0.4096 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 1.4822 -0.4096 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
− | 2.0371 -0.9293 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | 2.0371 -0.9293 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
− | 2.1121 -1.7563 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 2.1121 -1.7563 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
− | 2.7964 -1.7563 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 2.7964 -1.7563 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
− | 3.0907 -2.2661 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 3.0907 -2.2661 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
− | 3.6795 -2.2661 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 3.6795 -2.2661 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
− | 3.9738 -1.7563 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 3.9738 -1.7563 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
− | 3.6795 -1.2464 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 3.6795 -1.2464 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
− | 3.0907 -1.2464 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 3.0907 -1.2464 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
− | 3.9531 -0.6749 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | 3.9531 -0.6749 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
− | 4.5623 -1.7563 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | 4.5623 -1.7563 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
− | 3.9737 -2.7758 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | 3.9737 -2.7758 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
− | 1.8346 -2.2370 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | 1.8346 -2.2370 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
− | -0.9197 2.7758 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | -0.9197 2.7758 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
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− | 3 4 2 0 0 0 0 | + | 3 4 2 0 0 0 0 |
− | 4 5 1 0 0 0 0 | + | 4 5 1 0 0 0 0 |
− | 5 6 2 0 0 0 0 | + | 5 6 2 0 0 0 0 |
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− | 10 4 1 0 0 0 0 | + | 10 4 1 0 0 0 0 |
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− | 9 12 1 6 0 0 0 | + | 9 12 1 6 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 |
− | 6 18 1 0 0 0 0 | + | 6 18 1 0 0 0 0 |
− | 8 19 1 1 0 0 0 | + | 8 19 1 1 0 0 0 |
− | 15 20 1 0 0 0 0 | + | 15 20 1 0 0 0 0 |
− | 2 21 1 0 0 0 0 | + | 2 21 1 0 0 0 0 |
− | 22 23 1 0 0 0 0 | + | 22 23 1 0 0 0 0 |
− | 23 24 1 1 0 0 0 | + | 23 24 1 1 0 0 0 |
− | 24 25 1 1 0 0 0 | + | 24 25 1 1 0 0 0 |
− | 26 25 1 1 0 0 0 | + | 26 25 1 1 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 |
− | 27 29 1 0 0 0 0 | + | 27 29 1 0 0 0 0 |
− | 26 30 1 0 0 0 0 | + | 26 30 1 0 0 0 0 |
− | 25 31 1 0 0 0 0 | + | 25 31 1 0 0 0 0 |
− | 31 32 1 0 0 0 0 | + | 31 32 1 0 0 0 0 |
− | 33 34 1 0 0 0 0 | + | 33 34 1 0 0 0 0 |
− | 34 35 2 0 0 0 0 | + | 34 35 2 0 0 0 0 |
− | 35 36 1 0 0 0 0 | + | 35 36 1 0 0 0 0 |
− | 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 34 1 0 0 0 0 | + | 39 34 1 0 0 0 0 |
− | 38 40 1 0 0 0 0 | + | 38 40 1 0 0 0 0 |
− | 37 41 1 0 0 0 0 | + | 37 41 1 0 0 0 0 |
− | 36 42 1 0 0 0 0 | + | 36 42 1 0 0 0 0 |
− | 32 33 1 0 0 0 0 | + | 32 33 1 0 0 0 0 |
− | 33 43 2 0 0 0 0 | + | 33 43 2 0 0 0 0 |
− | 16 44 1 0 0 0 0 | + | 16 44 1 0 0 0 0 |
− | 23 19 1 0 0 0 0 | + | 23 19 1 0 0 0 0 |
− | S SKP 8 | + | S SKP 8 |
− | ID FL4DACGS0010 | + | ID FL4DACGS0010 |
− | KNApSAcK_ID C00008702 | + | KNApSAcK_ID C00008702 |
− | NAME Taxillusin | + | NAME Taxillusin |
− | CAS_RN 66656-93-7 | + | CAS_RN 66656-93-7 |
− | FORMULA C28H26O16 | + | FORMULA C28H26O16 |
− | EXACTMASS 618.122084784 | + | EXACTMASS 618.122084784 |
− | AVERAGEMASS 618.49644 | + | AVERAGEMASS 618.49644 |
− | SMILES c(c1O)cc(C(C(OC(C5O)OC(C(O)C5O)COC(=O)c(c4)cc(O)c(c(O)4)O)3)Oc(c2)c(C3=O)c(cc(O)2)O)cc1O | + | SMILES c(c1O)cc(C(C(OC(C5O)OC(C(O)C5O)COC(=O)c(c4)cc(O)c(c(O)4)O)3)Oc(c2)c(C3=O)c(cc(O)2)O)cc1O |
M END | M END | ||
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Latest revision as of 09:00, 14 March 2009
Copyright: ARM project http://www.metabolome.jp/ 44 48 0 0 0 0 0 0 0 0999 V2000 -4.1116 0.3486 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5908 0.0479 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0699 0.3486 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0699 0.9501 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5908 1.2508 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1116 0.9501 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5490 0.0479 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0281 0.3486 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0281 0.9501 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5490 1.2508 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.5490 -0.4760 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.4484 1.2495 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9197 0.9443 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3910 1.2495 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3910 1.8600 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9197 2.1653 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4484 1.8600 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5623 1.2373 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.5599 -0.2281 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.1377 2.1653 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.5908 -0.5530 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.3351 0.1114 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6360 -0.4096 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0575 -0.2443 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.5245 -0.4096 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8254 0.1114 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2469 -0.0538 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8938 -0.0383 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.4850 0.3587 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.2594 -0.1392 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4822 -0.4096 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0371 -0.9293 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.1121 -1.7563 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7964 -1.7563 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0907 -2.2661 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6795 -2.2661 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9738 -1.7563 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6795 -1.2464 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0907 -1.2464 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9531 -0.6749 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5623 -1.7563 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.9737 -2.7758 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.8346 -2.2370 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.9197 2.7758 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 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 2 0 0 0 0 6 1 1 0 0 0 0 3 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 4 1 0 0 0 0 7 11 2 0 0 0 0 9 12 1 6 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 6 18 1 0 0 0 0 8 19 1 1 0 0 0 15 20 1 0 0 0 0 2 21 1 0 0 0 0 22 23 1 0 0 0 0 23 24 1 1 0 0 0 24 25 1 1 0 0 0 26 25 1 1 0 0 0 26 27 1 0 0 0 0 27 22 1 0 0 0 0 22 28 1 0 0 0 0 27 29 1 0 0 0 0 26 30 1 0 0 0 0 25 31 1 0 0 0 0 31 32 1 0 0 0 0 33 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 34 1 0 0 0 0 38 40 1 0 0 0 0 37 41 1 0 0 0 0 36 42 1 0 0 0 0 32 33 1 0 0 0 0 33 43 2 0 0 0 0 16 44 1 0 0 0 0 23 19 1 0 0 0 0 S SKP 8 ID FL4DACGS0010 KNApSAcK_ID C00008702 NAME Taxillusin CAS_RN 66656-93-7 FORMULA C28H26O16 EXACTMASS 618.122084784 AVERAGEMASS 618.49644 SMILES c(c1O)cc(C(C(OC(C5O)OC(C(O)C5O)COC(=O)c(c4)cc(O)c(c(O)4)O)3)Oc(c2)c(C3=O)c(cc(O)2)O)cc1O M END