Mol:Catalpol
From Metabolomics.JP
(Difference between revisions)
(New page: ACD/Labs11200717122D 28 31 0 0 1 0 0 0 0 0 1 V2000 26.7103 -9.4142 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 26.7103 -10.7442 0.0000 O 0 0 0 0 0...) |
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Line 1: | Line 1: | ||
− | ACD/ | + | ACD/Labs12110709392D |
28 31 0 0 1 0 0 0 0 0 1 V2000 | 28 31 0 0 1 0 0 0 0 0 1 V2000 | ||
− | 26. | + | 26.5821 -9.3982 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
− | 26. | + | 26.5821 -10.7282 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
− | 25. | + | 25.4302 -8.7332 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
− | 25. | + | 25.4302 -11.3932 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
− | 24. | + | 24.2784 -9.3982 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
− | 27. | + | 27.7340 -7.4032 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
− | 27. | + | 27.7340 -8.7332 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
− | 26. | + | 26.5821 -6.7382 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
− | 25. | + | 25.4303 -7.4032 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
− | + | 28.8859 -5.4082 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
− | + | 28.8859 -6.7382 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
− | 27. | + | 27.7340 -4.7432 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
− | 26. | + | 26.5822 -5.4082 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
− | 31. | + | 31.1896 -5.4082 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
− | 31. | + | 31.1896 -6.7382 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
− | 30. | + | 30.0377 -4.7432 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
− | 30. | + | 30.0377 -3.4132 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
− | + | 28.8859 -4.0782 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 | |
− | 28. | + | 28.8456 -8.0229 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 |
− | 24. | + | 24.2784 -10.7282 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
− | 25. | + | 25.4301 -12.7231 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
− | 24. | + | 24.2783 -13.3880 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
− | 23. | + | 23.1267 -11.3931 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
− | 23. | + | 23.1266 -8.7332 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
− | 32. | + | 32.3414 -6.0732 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
− | + | 27.8961 -10.3596 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 | |
− | 31. | + | 31.5338 -8.0228 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
− | 32. | + | 32.8185 -8.3671 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
6 7 1 6 0 0 0 | 6 7 1 6 0 0 0 | ||
1 7 1 0 0 0 0 | 1 7 1 0 0 0 0 | ||
Line 64: | Line 64: | ||
S SKP 5 | S SKP 5 | ||
ID Catalpol | ID Catalpol | ||
− | FORMULA | + | FORMULA C15H22O10 |
− | EXACTMASS | + | EXACTMASS 362.121296924 |
− | AVERAGEMASS | + | AVERAGEMASS 362.32918 |
− | SMILES OCC(C(O)4)OC([H])(C(O)C(O)4)OC(O3)C([H])(C([H])(C=C3)2)C( | + | SMILES OCC(C(O)4)OC([H])(C(O)C(O)4)OC(O3)C([H])(C([H])(C=C3)2)C(CO)(O1)C1C(O)2 |
M END | M END |
Latest revision as of 09:41, 11 December 2009
ACD/Labs12110709392D 28 31 0 0 1 0 0 0 0 0 1 V2000 26.5821 -9.3982 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 26.5821 -10.7282 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 25.4302 -8.7332 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 25.4302 -11.3932 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 24.2784 -9.3982 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 27.7340 -7.4032 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 27.7340 -8.7332 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 26.5821 -6.7382 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 25.4303 -7.4032 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 28.8859 -5.4082 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 28.8859 -6.7382 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 27.7340 -4.7432 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 26.5822 -5.4082 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 31.1896 -5.4082 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 31.1896 -6.7382 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 30.0377 -4.7432 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 30.0377 -3.4132 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 28.8859 -4.0782 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 28.8456 -8.0229 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 24.2784 -10.7282 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 25.4301 -12.7231 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 24.2783 -13.3880 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 23.1267 -11.3931 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 23.1266 -8.7332 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 32.3414 -6.0732 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 27.8961 -10.3596 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 31.5338 -8.0228 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 32.8185 -8.3671 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6 7 1 6 0 0 0 1 7 1 0 0 0 0 3 9 1 1 0 0 0 12 10 1 0 0 0 0 6 11 1 0 0 0 0 13 12 2 0 0 0 0 8 6 1 0 0 0 0 8 13 1 0 0 0 0 16 14 1 0 0 0 0 10 16 1 0 0 0 0 11 10 1 0 0 0 0 11 15 1 0 0 0 0 16 17 1 6 0 0 0 10 18 1 6 0 0 0 11 19 1 6 0 0 0 2 1 1 0 0 0 0 3 1 1 0 0 0 0 4 2 1 0 0 0 0 5 3 1 0 0 0 0 20 5 1 0 0 0 0 4 21 1 6 0 0 0 20 4 1 0 0 0 0 22 21 1 0 0 0 0 20 23 1 1 0 0 0 5 24 1 6 0 0 0 15 14 1 0 0 0 0 15 25 1 6 0 0 0 14 25 1 6 0 0 0 1 26 1 1 0 0 0 15 27 1 0 0 0 0 27 28 1 0 0 0 0 S SKP 5 ID Catalpol FORMULA C15H22O10 EXACTMASS 362.121296924 AVERAGEMASS 362.32918 SMILES OCC(C(O)4)OC([H])(C(O)C(O)4)OC(O3)C([H])(C([H])(C=C3)2)C(CO)(O1)C1C(O)2 M END