Mol:BMMCBZ2Pa012
From Metabolomics.JP
(Difference between revisions)
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| − | Copyright: ARM project http://www.metabolome.jp/ | + | Copyright: ARM project http://www.metabolome.jp/ |
| − | 57 60 0 0 1 0 0 0 0 0999 V2000 | + | 57 60 0 0 1 0 0 0 0 0999 V2000 |
| − | 4.9344 -3.6269 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 4.9344 -3.6269 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 4.2653 -2.8838 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 4.2653 -2.8838 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 3.2872 -3.0917 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 3.2872 -3.0917 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 2.9781 -4.0427 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 2.9781 -4.0427 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 3.6473 -4.7859 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 3.6473 -4.7859 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 4.6254 -4.5780 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 4.6254 -4.5780 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 5.9126 -3.8348 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 5.9126 -3.8348 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 6.2216 -4.7859 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | 6.2216 -4.7859 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 2.0000 -4.2506 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 | + | 2.0000 -4.2506 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 23.2697 -2.8049 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 | + | 23.2697 -2.8049 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 22.4037 -2.3049 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 22.4037 -2.3049 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 22.4037 -1.3049 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 | + | 22.4037 -1.3049 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 23.2697 -0.8049 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 23.2697 -0.8049 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 24.1357 -1.3049 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 24.1357 -1.3049 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 24.1357 -2.3049 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 24.1357 -2.3049 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 24.8789 -0.6358 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 | + | 24.8789 -0.6358 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 24.4721 0.2778 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 24.4721 0.2778 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 23.4776 0.1733 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 | + | 23.4776 0.1733 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 25.0018 -2.8049 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 | + | 25.0018 -2.8049 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 22.8085 0.9164 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 | + | 22.8085 0.9164 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 |
| − | 23.0164 1.8946 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 | + | 23.0164 1.8946 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 |
| − | 22.1504 2.3946 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 | + | 22.1504 2.3946 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 |
| − | 21.4072 1.7254 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 | + | 21.4072 1.7254 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 |
| − | 20.4291 1.9333 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 20.4291 1.9333 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 23.9299 2.3013 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | 23.9299 2.3013 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 22.0458 3.3891 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | 22.0458 3.3891 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 21.8140 0.8119 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | 21.8140 0.8119 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 19.7599 1.1902 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | 19.7599 1.1902 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 22.8549 3.9769 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 | + | 22.8549 3.9769 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 23.4426 3.1678 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | 23.4426 3.1678 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 22.2671 4.7859 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | 22.2671 4.7859 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 23.6639 4.5646 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | 23.6639 4.5646 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 18.7818 1.3981 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 | + | 18.7818 1.3981 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 18.5739 0.4200 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | 18.5739 0.4200 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 18.9897 2.3762 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | 18.9897 2.3762 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 17.8037 1.6060 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | 17.8037 1.6060 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 17.1345 0.8629 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 | + | 17.1345 0.8629 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 17.8777 0.1937 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | 17.8777 0.1937 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 16.3914 1.5320 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | 16.3914 1.5320 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
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| − | 14.8181 -0.4155 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 14.8181 -0.4155 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 15.5613 -1.0846 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 15.5613 -1.0846 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 14.0750 0.2536 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 14.0750 0.2536 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 14.1490 -1.1587 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 | + | 14.1490 -1.1587 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 |
| − | 13.1708 -0.9507 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 13.1708 -0.9507 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 12.5017 -1.6939 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 | + | 12.5017 -1.6939 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 11.5236 -1.4860 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 11.5236 -1.4860 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 10.8544 -2.2291 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 10.8544 -2.2291 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 9.8763 -2.0212 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 9.8763 -2.0212 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 9.2071 -2.7644 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 | + | 9.2071 -2.7644 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 8.2290 -2.5564 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 8.2290 -2.5564 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 7.5599 -3.2996 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 7.5599 -3.2996 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 6.5817 -3.0917 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 | + | 6.5817 -3.0917 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 14.4580 -2.1097 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | 14.4580 -2.1097 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 12.8618 0.0003 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | 12.8618 0.0003 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 9.5673 -1.0702 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | 9.5673 -1.0702 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 10 15 2 0 0 0 0 | + | 10 15 2 0 0 0 0 |
| − | 10 11 1 0 0 0 0 | + | 10 11 1 0 0 0 0 |
| − | 11 12 2 0 0 0 0 | + | 11 12 2 0 0 0 0 |
| − | 12 13 1 0 0 0 0 | + | 12 13 1 0 0 0 0 |
| − | 14 15 1 0 0 0 0 | + | 14 15 1 0 0 0 0 |
| − | 14 13 2 0 0 0 0 | + | 14 13 2 0 0 0 0 |
| − | 18 17 1 0 0 0 0 | + | 18 17 1 0 0 0 0 |
| − | 17 16 2 0 0 0 0 | + | 17 16 2 0 0 0 0 |
| − | 16 14 1 0 0 0 0 | + | 16 14 1 0 0 0 0 |
| − | 13 18 1 0 0 0 0 | + | 13 18 1 0 0 0 0 |
| − | 15 19 1 0 0 0 0 | + | 15 19 1 0 0 0 0 |
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| − | 20 18 1 0 0 0 0 | + | 20 18 1 0 0 0 0 |
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| − | 33 34 2 0 0 0 0 | + | 33 34 2 0 0 0 0 |
| − | 33 36 1 0 0 0 0 | + | 33 36 1 0 0 0 0 |
| − | 40 37 1 0 0 0 0 | + | 40 37 1 0 0 0 0 |
| − | 37 39 2 0 0 0 0 | + | 37 39 2 0 0 0 0 |
| − | 37 38 1 0 0 0 0 | + | 37 38 1 0 0 0 0 |
| − | 40 41 1 0 0 0 0 | + | 40 41 1 0 0 0 0 |
| − | 37 36 1 0 0 0 0 | + | 37 36 1 0 0 0 0 |
| − | 41 42 1 0 0 0 0 | + | 41 42 1 0 0 0 0 |
| − | 42 45 1 0 0 0 0 | + | 42 45 1 0 0 0 0 |
| − | 42 44 1 0 0 0 0 | + | 42 44 1 0 0 0 0 |
| − | 42 43 1 0 0 0 0 | + | 42 43 1 0 0 0 0 |
| − | 45 46 1 0 0 0 0 | + | 45 46 1 0 0 0 0 |
| − | 45 55 1 1 0 0 0 | + | 45 55 1 1 0 0 0 |
| − | 46 56 2 0 0 0 0 | + | 46 56 2 0 0 0 0 |
| − | 46 47 1 0 0 0 0 | + | 46 47 1 0 0 0 0 |
| − | 47 48 1 0 0 0 0 | + | 47 48 1 0 0 0 0 |
| − | 48 49 1 0 0 0 0 | + | 48 49 1 0 0 0 0 |
| − | 49 50 1 0 0 0 0 | + | 49 50 1 0 0 0 0 |
| − | 50 51 1 0 0 0 0 | + | 50 51 1 0 0 0 0 |
| − | 50 57 2 0 0 0 0 | + | 50 57 2 0 0 0 0 |
| − | 51 52 1 0 0 0 0 | + | 51 52 1 0 0 0 0 |
| − | 52 53 1 0 0 0 0 | + | 52 53 1 0 0 0 0 |
| − | 53 54 1 0 0 0 0 | + | 53 54 1 0 0 0 0 |
| − | 21 25 1 1 0 0 0 | + | 21 25 1 1 0 0 0 |
| − | 22 26 1 1 0 0 0 | + | 22 26 1 1 0 0 0 |
| − | 29 31 1 0 0 0 0 | + | 29 31 1 0 0 0 0 |
| − | 29 30 2 0 0 0 0 | + | 29 30 2 0 0 0 0 |
| − | 26 29 1 0 0 0 0 | + | 26 29 1 0 0 0 0 |
| − | 2 3 2 0 0 0 0 | + | 2 3 2 0 0 0 0 |
| − | 2 1 1 0 0 0 0 | + | 2 1 1 0 0 0 0 |
| − | 1 6 2 0 0 0 0 | + | 1 6 2 0 0 0 0 |
| − | 6 5 1 0 0 0 0 | + | 6 5 1 0 0 0 0 |
| − | 5 4 2 0 0 0 0 | + | 5 4 2 0 0 0 0 |
| − | 4 3 1 0 0 0 0 | + | 4 3 1 0 0 0 0 |
| − | 7 8 2 0 0 0 0 | + | 7 8 2 0 0 0 0 |
| − | 1 7 1 0 0 0 0 | + | 1 7 1 0 0 0 0 |
| − | 7 54 1 0 0 0 0 | + | 7 54 1 0 0 0 0 |
| − | 4 9 1 0 0 0 0 | + | 4 9 1 0 0 0 0 |
| − | 29 32 1 0 0 0 0 | + | 29 32 1 0 0 0 0 |
| − | S SKP 7 | + | S SKP 7 |
| − | ID BMMCBZ2Pa012 | + | ID BMMCBZ2Pa012 |
| − | NAME 4-Chloro-benzoyl-CoA | + | NAME 4-Chloro-benzoyl-CoA |
| − | FORMULA C28H39ClN7O17P3S | + | FORMULA C28H39ClN7O17P3S |
| − | EXACTMASS 905.1024 | + | EXACTMASS 905.1024 |
| − | AVERAGEMASS 906.0862 | + | AVERAGEMASS 906.0862 |
| − | SMILES c(Cl)(c1)ccc(C(SCCNC(=O)CCNC(=O)[C@@H](C(C)(C)COP(OP(OC[C@H]([C@@H](OP(O)(O)=O)2)O[C@@H](n(c34)cnc3c(ncn4)N)[C@@H]2O)(O)=O)(O)=O)O)=O)c1 | + | SMILES c(Cl)(c1)ccc(C(SCCNC(=O)CCNC(=O)[C@@H](C(C)(C)COP(OP(OC[C@H]([C@@H](OP(O)(O)=O)2)O[C@@H](n(c34)cnc3c(ncn4)N)[C@@H]2O)(O)=O)(O)=O)O)=O)c1 |
| − | KEGG http://www.genome.jp/dbget-bin/www_bget?compound+C06387 | + | KEGG http://www.genome.jp/dbget-bin/www_bget?compound+C06387 |
M END | M END | ||
| − | |||
Latest revision as of 09:00, 14 March 2009
Copyright: ARM project http://www.metabolome.jp/
57 60 0 0 1 0 0 0 0 0999 V2000
4.9344 -3.6269 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2653 -2.8838 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2872 -3.0917 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9781 -4.0427 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6473 -4.7859 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6254 -4.5780 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.9126 -3.8348 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.2216 -4.7859 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.0000 -4.2506 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0
23.2697 -2.8049 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
22.4037 -2.3049 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
22.4037 -1.3049 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
23.2697 -0.8049 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
24.1357 -1.3049 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
24.1357 -2.3049 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
24.8789 -0.6358 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
24.4721 0.2778 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
23.4776 0.1733 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
25.0018 -2.8049 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
22.8085 0.9164 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
23.0164 1.8946 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
22.1504 2.3946 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
21.4072 1.7254 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
20.4291 1.9333 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
23.9299 2.3013 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
22.0458 3.3891 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
21.8140 0.8119 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
19.7599 1.1902 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
22.8549 3.9769 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0
23.4426 3.1678 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
22.2671 4.7859 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
23.6639 4.5646 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
18.7818 1.3981 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0
18.5739 0.4200 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
18.9897 2.3762 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
17.8037 1.6060 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
17.1345 0.8629 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0
17.8777 0.1937 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
16.3914 1.5320 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
16.4654 0.1197 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
15.4872 0.3276 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
14.8181 -0.4155 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
15.5613 -1.0846 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
14.0750 0.2536 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
14.1490 -1.1587 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
13.1708 -0.9507 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
12.5017 -1.6939 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
11.5236 -1.4860 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10.8544 -2.2291 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.8763 -2.0212 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.2071 -2.7644 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
8.2290 -2.5564 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.5599 -3.2996 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.5817 -3.0917 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
14.4580 -2.1097 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
12.8618 0.0003 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
9.5673 -1.0702 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
10 15 2 0 0 0 0
10 11 1 0 0 0 0
11 12 2 0 0 0 0
12 13 1 0 0 0 0
14 15 1 0 0 0 0
14 13 2 0 0 0 0
18 17 1 0 0 0 0
17 16 2 0 0 0 0
16 14 1 0 0 0 0
13 18 1 0 0 0 0
15 19 1 0 0 0 0
23 27 1 6 0 0 0
22 23 1 0 0 0 0
20 27 1 6 0 0 0
22 21 1 0 0 0 0
20 21 1 0 0 0 0
23 24 1 0 0 0 0
24 28 1 0 0 0 0
20 18 1 0 0 0 0
28 33 1 0 0 0 0
33 35 1 0 0 0 0
33 34 2 0 0 0 0
33 36 1 0 0 0 0
40 37 1 0 0 0 0
37 39 2 0 0 0 0
37 38 1 0 0 0 0
40 41 1 0 0 0 0
37 36 1 0 0 0 0
41 42 1 0 0 0 0
42 45 1 0 0 0 0
42 44 1 0 0 0 0
42 43 1 0 0 0 0
45 46 1 0 0 0 0
45 55 1 1 0 0 0
46 56 2 0 0 0 0
46 47 1 0 0 0 0
47 48 1 0 0 0 0
48 49 1 0 0 0 0
49 50 1 0 0 0 0
50 51 1 0 0 0 0
50 57 2 0 0 0 0
51 52 1 0 0 0 0
52 53 1 0 0 0 0
53 54 1 0 0 0 0
21 25 1 1 0 0 0
22 26 1 1 0 0 0
29 31 1 0 0 0 0
29 30 2 0 0 0 0
26 29 1 0 0 0 0
2 3 2 0 0 0 0
2 1 1 0 0 0 0
1 6 2 0 0 0 0
6 5 1 0 0 0 0
5 4 2 0 0 0 0
4 3 1 0 0 0 0
7 8 2 0 0 0 0
1 7 1 0 0 0 0
7 54 1 0 0 0 0
4 9 1 0 0 0 0
29 32 1 0 0 0 0
S SKP 7
ID BMMCBZ2Pa012
NAME 4-Chloro-benzoyl-CoA
FORMULA C28H39ClN7O17P3S
EXACTMASS 905.1024
AVERAGEMASS 906.0862
SMILES c(Cl)(c1)ccc(C(SCCNC(=O)CCNC(=O)[C@@H](C(C)(C)COP(OP(OC[C@H]([C@@H](OP(O)(O)=O)2)O[C@@H](n(c34)cnc3c(ncn4)N)[C@@H]2O)(O)=O)(O)=O)O)=O)c1
KEGG http://www.genome.jp/dbget-bin/www_bget?compound+C06387
M END
