Mol:BMCCCC--a015
From Metabolomics.JP
(Difference between revisions)
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| − | Copyright: ARM project http://www.metabolome.jp/ | + | Copyright: ARM project http://www.metabolome.jp/ |
| − | 63 67 0 0 1 0 0 0 0 0999 V2000 | + | 63 67 0 0 1 0 0 0 0 0999 V2000 |
| − | 2.0933 -4.2710 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 | + | 2.0933 -4.2710 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 2.5000 -5.1845 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 2.5000 -5.1845 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 3.4945 -5.0800 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 | + | 3.4945 -5.0800 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 4.4456 -3.4327 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 | + | 4.4456 -3.4327 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 |
| − | 4.0388 -2.5192 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 | + | 4.0388 -2.5192 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 3.0443 -2.6237 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 3.0443 -2.6237 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 2.8364 -3.6018 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 | + | 2.8364 -3.6018 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 |
| − | 3.7024 -4.1018 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 | + | 3.7024 -4.1018 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 |
| − | 5.4237 -3.6406 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 5.4237 -3.6406 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 6.0929 -2.8975 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 6.0929 -2.8975 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 7.0710 -3.1054 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 7.0710 -3.1054 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 7.7401 -2.3622 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 7.7401 -2.3622 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 8.7183 -2.5702 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 8.7183 -2.5702 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 26.0754 -1.5402 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 | + | 26.0754 -1.5402 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 25.2094 -1.0402 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 25.2094 -1.0402 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 25.2094 -0.0402 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 | + | 25.2094 -0.0402 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 26.0754 0.4598 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 26.0754 0.4598 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 26.9414 -0.0402 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 26.9414 -0.0402 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 26.9414 -1.0402 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 26.9414 -1.0402 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 27.6846 0.6289 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 | + | 27.6846 0.6289 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 27.2778 1.5425 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 27.2778 1.5425 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 26.2833 1.4379 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 | + | 26.2833 1.4379 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 27.8074 -1.5402 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 | + | 27.8074 -1.5402 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 25.6142 2.1811 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 | + | 25.6142 2.1811 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 |
| − | 25.8221 3.1592 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 | + | 25.8221 3.1592 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 |
| − | 24.9561 3.6592 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 | + | 24.9561 3.6592 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 |
| − | 24.2129 2.9901 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 | + | 24.2129 2.9901 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 |
| − | 23.2348 3.1980 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 23.2348 3.1980 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 18.2929 1.5923 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 18.2929 1.5923 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 17.6238 0.8492 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 17.6238 0.8492 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 18.3669 0.1800 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 18.3669 0.1800 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 16.8807 1.5183 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 16.8807 1.5183 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 16.9547 0.1060 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 | + | 16.9547 0.1060 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 |
| − | 15.9765 0.3139 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 15.9765 0.3139 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 15.3074 -0.4292 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 | + | 15.3074 -0.4292 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 14.3292 -0.2213 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 14.3292 -0.2213 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 13.6601 -0.9645 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 13.6601 -0.9645 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 12.6820 -0.7565 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 12.6820 -0.7565 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 12.0128 -1.4997 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 | + | 12.0128 -1.4997 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 11.0347 -1.2918 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 11.0347 -1.2918 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 10.3656 -2.0349 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 10.3656 -2.0349 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 9.3874 -1.8270 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 | + | 9.3874 -1.8270 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 9.0273 -3.5212 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | 9.0273 -3.5212 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 2.0000 -6.0505 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | 2.0000 -6.0505 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 26.7356 3.5660 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | 26.7356 3.5660 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 24.8515 4.6537 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | 24.8515 4.6537 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 24.6197 2.0765 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | 24.6197 2.0765 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 22.5656 2.4549 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | 22.5656 2.4549 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 25.6606 5.2415 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 | + | 25.6606 5.2415 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 26.2483 4.4325 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | 26.2483 4.4325 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 25.0728 6.0505 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | 25.0728 6.0505 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 26.4696 5.8293 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | 26.4696 5.8293 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 21.5875 2.6628 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 | + | 21.5875 2.6628 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 21.7954 3.6409 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | 21.7954 3.6409 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 21.3796 1.6846 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | 21.3796 1.6846 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 20.6093 2.8707 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | 20.6093 2.8707 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 19.9402 2.1275 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 | + | 19.9402 2.1275 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 20.6834 1.4584 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | 20.6834 1.4584 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 19.1971 2.7967 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | 19.1971 2.7967 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 19.2711 1.3844 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | 19.2711 1.3844 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 17.2637 -0.8450 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | 17.2637 -0.8450 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 15.6675 1.2650 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | 15.6675 1.2650 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
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| − | 7 1 1 0 0 0 0 | + | 7 1 1 0 0 0 0 |
| − | 1 2 1 0 0 0 0 | + | 1 2 1 0 0 0 0 |
| − | 2 3 1 0 0 0 0 | + | 2 3 1 0 0 0 0 |
| − | 8 3 1 1 0 0 0 | + | 8 3 1 1 0 0 0 |
| − | 2 44 2 0 0 0 0 | + | 2 44 2 0 0 0 0 |
| − | 4 9 1 1 0 0 0 | + | 4 9 1 1 0 0 0 |
| − | 9 10 1 0 0 0 0 | + | 9 10 1 0 0 0 0 |
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| − | 11 12 1 0 0 0 0 | + | 11 12 1 0 0 0 0 |
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| − | 13 42 1 0 0 0 0 | + | 13 42 1 0 0 0 0 |
| − | 12 13 1 0 0 0 0 | + | 12 13 1 0 0 0 0 |
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| − | 18 17 2 0 0 0 0 | + | 18 17 2 0 0 0 0 |
| − | 22 21 1 0 0 0 0 | + | 22 21 1 0 0 0 0 |
| − | 21 20 2 0 0 0 0 | + | 21 20 2 0 0 0 0 |
| − | 20 18 1 0 0 0 0 | + | 20 18 1 0 0 0 0 |
| − | 17 22 1 0 0 0 0 | + | 17 22 1 0 0 0 0 |
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| − | 26 25 1 0 0 0 0 | + | 26 25 1 0 0 0 0 |
| − | 24 25 1 0 0 0 0 | + | 24 25 1 0 0 0 0 |
| − | 27 28 1 0 0 0 0 | + | 27 28 1 0 0 0 0 |
| − | 28 48 1 0 0 0 0 | + | 28 48 1 0 0 0 0 |
| − | 24 22 1 0 0 0 0 | + | 24 22 1 0 0 0 0 |
| − | 48 53 1 0 0 0 0 | + | 48 53 1 0 0 0 0 |
| − | 53 55 1 0 0 0 0 | + | 53 55 1 0 0 0 0 |
| − | 53 54 2 0 0 0 0 | + | 53 54 2 0 0 0 0 |
| − | 53 56 1 0 0 0 0 | + | 53 56 1 0 0 0 0 |
| − | 60 57 1 0 0 0 0 | + | 60 57 1 0 0 0 0 |
| − | 57 58 2 0 0 0 0 | + | 57 58 2 0 0 0 0 |
| − | 57 59 1 0 0 0 0 | + | 57 59 1 0 0 0 0 |
| − | 60 29 1 0 0 0 0 | + | 60 29 1 0 0 0 0 |
| − | 57 56 1 0 0 0 0 | + | 57 56 1 0 0 0 0 |
| − | 29 30 1 0 0 0 0 | + | 29 30 1 0 0 0 0 |
| − | 30 33 1 0 0 0 0 | + | 30 33 1 0 0 0 0 |
| − | 30 31 1 0 0 0 0 | + | 30 31 1 0 0 0 0 |
| − | 30 32 1 0 0 0 0 | + | 30 32 1 0 0 0 0 |
| − | 33 34 1 0 0 0 0 | + | 33 34 1 0 0 0 0 |
| − | 33 61 1 6 0 0 0 | + | 33 61 1 6 0 0 0 |
| − | 34 62 2 0 0 0 0 | + | 34 62 2 0 0 0 0 |
| − | 34 35 1 0 0 0 0 | + | 34 35 1 0 0 0 0 |
| − | 35 36 1 0 0 0 0 | + | 35 36 1 0 0 0 0 |
| − | 36 37 1 0 0 0 0 | + | 36 37 1 0 0 0 0 |
| − | 37 38 1 0 0 0 0 | + | 37 38 1 0 0 0 0 |
| − | 38 39 1 0 0 0 0 | + | 38 39 1 0 0 0 0 |
| − | 38 63 2 0 0 0 0 | + | 38 63 2 0 0 0 0 |
| − | 39 40 1 0 0 0 0 | + | 39 40 1 0 0 0 0 |
| − | 40 41 1 0 0 0 0 | + | 40 41 1 0 0 0 0 |
| − | 41 42 1 0 0 0 0 | + | 41 42 1 0 0 0 0 |
| − | 25 45 1 1 0 0 0 | + | 25 45 1 1 0 0 0 |
| − | 26 46 1 1 0 0 0 | + | 26 46 1 1 0 0 0 |
| − | 50 49 1 0 0 0 0 | + | 50 49 1 0 0 0 0 |
| − | 49 51 1 0 0 0 0 | + | 49 51 1 0 0 0 0 |
| − | 49 52 2 0 0 0 0 | + | 49 52 2 0 0 0 0 |
| − | 46 49 1 0 0 0 0 | + | 46 49 1 0 0 0 0 |
| − | S SKP 7 | + | S SKP 7 |
| − | ID BMCCCC--a015 | + | ID BMCCCC--a015 |
| − | NAME Biotinyl-CoA | + | NAME Biotinyl-CoA |
| − | FORMULA C31H50N9O18P3S2 | + | FORMULA C31H50N9O18P3S2 |
| − | EXACTMASS 993.1928 | + | EXACTMASS 993.1928 |
| − | AVERAGEMASS 993.8318 | + | AVERAGEMASS 993.8318 |
| − | SMILES O(P(O)(=O)OCC(C)(C)[C@H](O)C(=O)NCCC(NCCSC(CCCC[C@H](S4)[C@@H](N5)[C@@H](NC5=O)C4)=O)=O)P(OC[C@@H]([C@@H](OP(O)(O)=O)1)O[C@H](n(c32)cnc(c(N)ncn3)2)[C@@H]1O)(O)=O | + | SMILES O(P(O)(=O)OCC(C)(C)[C@H](O)C(=O)NCCC(NCCSC(CCCC[C@H](S4)[C@@H](N5)[C@@H](NC5=O)C4)=O)=O)P(OC[C@@H]([C@@H](OP(O)(O)=O)1)O[C@H](n(c32)cnc(c(N)ncn3)2)[C@@H]1O)(O)=O |
| − | KEGG http://www.genome.jp/dbget-bin/www_bget?compound+C01894 | + | KEGG http://www.genome.jp/dbget-bin/www_bget?compound+C01894 |
M END | M END | ||
| − | |||
Latest revision as of 09:00, 14 March 2009
Copyright: ARM project http://www.metabolome.jp/
63 67 0 0 1 0 0 0 0 0999 V2000
2.0933 -4.2710 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
2.5000 -5.1845 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4945 -5.0800 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
4.4456 -3.4327 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
4.0388 -2.5192 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
3.0443 -2.6237 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8364 -3.6018 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
3.7024 -4.1018 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
5.4237 -3.6406 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.0929 -2.8975 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.0710 -3.1054 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.7401 -2.3622 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.7183 -2.5702 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
26.0754 -1.5402 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
25.2094 -1.0402 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
25.2094 -0.0402 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
26.0754 0.4598 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
26.9414 -0.0402 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
26.9414 -1.0402 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
27.6846 0.6289 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
27.2778 1.5425 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
26.2833 1.4379 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
27.8074 -1.5402 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
25.6142 2.1811 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
25.8221 3.1592 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
24.9561 3.6592 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
24.2129 2.9901 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
23.2348 3.1980 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
18.2929 1.5923 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
17.6238 0.8492 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
18.3669 0.1800 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
16.8807 1.5183 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
16.9547 0.1060 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
15.9765 0.3139 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
15.3074 -0.4292 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
14.3292 -0.2213 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
13.6601 -0.9645 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
12.6820 -0.7565 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
12.0128 -1.4997 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
11.0347 -1.2918 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10.3656 -2.0349 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.3874 -1.8270 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
9.0273 -3.5212 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.0000 -6.0505 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
26.7356 3.5660 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
24.8515 4.6537 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
24.6197 2.0765 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
22.5656 2.4549 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
25.6606 5.2415 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0
26.2483 4.4325 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
25.0728 6.0505 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
26.4696 5.8293 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
21.5875 2.6628 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0
21.7954 3.6409 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
21.3796 1.6846 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
20.6093 2.8707 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
19.9402 2.1275 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0
20.6834 1.4584 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
19.1971 2.7967 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
19.2711 1.3844 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
17.2637 -0.8450 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
15.6675 1.2650 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
12.3730 0.1945 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
8 4 1 0 0 0 0
4 5 1 0 0 0 0
5 6 1 0 0 0 0
7 6 1 1 0 0 0
8 7 1 0 0 0 0
7 1 1 0 0 0 0
1 2 1 0 0 0 0
2 3 1 0 0 0 0
8 3 1 1 0 0 0
2 44 2 0 0 0 0
4 9 1 1 0 0 0
9 10 1 0 0 0 0
10 11 1 0 0 0 0
11 12 1 0 0 0 0
13 43 2 0 0 0 0
13 42 1 0 0 0 0
12 13 1 0 0 0 0
14 19 2 0 0 0 0
14 15 1 0 0 0 0
15 16 2 0 0 0 0
16 17 1 0 0 0 0
18 19 1 0 0 0 0
18 17 2 0 0 0 0
22 21 1 0 0 0 0
21 20 2 0 0 0 0
20 18 1 0 0 0 0
17 22 1 0 0 0 0
19 23 1 0 0 0 0
27 47 1 1 0 0 0
26 27 1 0 0 0 0
24 47 1 1 0 0 0
26 25 1 0 0 0 0
24 25 1 0 0 0 0
27 28 1 0 0 0 0
28 48 1 0 0 0 0
24 22 1 0 0 0 0
48 53 1 0 0 0 0
53 55 1 0 0 0 0
53 54 2 0 0 0 0
53 56 1 0 0 0 0
60 57 1 0 0 0 0
57 58 2 0 0 0 0
57 59 1 0 0 0 0
60 29 1 0 0 0 0
57 56 1 0 0 0 0
29 30 1 0 0 0 0
30 33 1 0 0 0 0
30 31 1 0 0 0 0
30 32 1 0 0 0 0
33 34 1 0 0 0 0
33 61 1 6 0 0 0
34 62 2 0 0 0 0
34 35 1 0 0 0 0
35 36 1 0 0 0 0
36 37 1 0 0 0 0
37 38 1 0 0 0 0
38 39 1 0 0 0 0
38 63 2 0 0 0 0
39 40 1 0 0 0 0
40 41 1 0 0 0 0
41 42 1 0 0 0 0
25 45 1 1 0 0 0
26 46 1 1 0 0 0
50 49 1 0 0 0 0
49 51 1 0 0 0 0
49 52 2 0 0 0 0
46 49 1 0 0 0 0
S SKP 7
ID BMCCCC--a015
NAME Biotinyl-CoA
FORMULA C31H50N9O18P3S2
EXACTMASS 993.1928
AVERAGEMASS 993.8318
SMILES O(P(O)(=O)OCC(C)(C)[C@H](O)C(=O)NCCC(NCCSC(CCCC[C@H](S4)[C@@H](N5)[C@@H](NC5=O)C4)=O)=O)P(OC[C@@H]([C@@H](OP(O)(O)=O)1)O[C@H](n(c32)cnc(c(N)ncn3)2)[C@@H]1O)(O)=O
KEGG http://www.genome.jp/dbget-bin/www_bget?compound+C01894
M END
