Mol:BMMCBZ2Oa029
From Metabolomics.JP
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| − | Copyright: ARM project http://www.metabolome.jp/ | + | Copyright: ARM project http://www.metabolome.jp/ |
| − | 58 61 0 0 1 0 0 0 0 0999 V2000 | + | 58 61 0 0 1 0 0 0 0 0999 V2000 |
| − | 3.9563 -2.8838 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 3.9563 -2.8838 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 3.6473 -3.8348 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 3.6473 -3.8348 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 2.6691 -4.0427 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 2.6691 -4.0427 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 2.0000 -3.2996 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 2.0000 -3.2996 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 2.3090 -2.3485 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 2.3090 -2.3485 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 3.2872 -2.1406 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 3.2872 -2.1406 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 4.9344 -3.0917 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 4.9344 -3.0917 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 4.3164 -4.5780 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 | + | 4.3164 -4.5780 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 4.0074 -5.5290 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 4.0074 -5.5290 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 5.2435 -4.0427 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | 5.2435 -4.0427 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 22.2916 -2.0617 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 | + | 22.2916 -2.0617 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 21.4255 -1.5617 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 21.4255 -1.5617 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 21.4255 -0.5617 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 | + | 21.4255 -0.5617 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 22.2916 -0.0617 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 22.2916 -0.0617 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 23.1576 -0.5617 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 23.1576 -0.5617 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 23.1576 -1.5617 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 23.1576 -1.5617 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 23.9007 0.1074 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 | + | 23.9007 0.1074 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 23.4940 1.0209 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 23.4940 1.0209 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 22.4995 0.9164 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 | + | 22.4995 0.9164 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 24.0236 -2.0617 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 | + | 24.0236 -2.0617 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 21.8303 1.6596 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 | + | 21.8303 1.6596 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 |
| − | 22.0382 2.6377 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 | + | 22.0382 2.6377 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 |
| − | 21.1722 3.1377 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 | + | 21.1722 3.1377 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 |
| − | 20.4291 2.4686 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 | + | 20.4291 2.4686 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 |
| − | 19.4509 2.6765 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 19.4509 2.6765 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 22.9518 3.0444 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | 22.9518 3.0444 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 21.0677 4.1322 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | 21.0677 4.1322 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 20.8358 1.5550 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | 20.8358 1.5550 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 18.7818 1.9333 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | 18.7818 1.9333 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 21.8767 4.7200 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 | + | 21.8767 4.7200 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 22.4645 3.9110 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | 22.4645 3.9110 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 21.2889 5.5290 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | 21.2889 5.5290 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 22.6857 5.3078 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | 22.6857 5.3078 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 17.8037 2.1412 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 | + | 17.8037 2.1412 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 17.5957 1.1631 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | 17.5957 1.1631 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 18.0116 3.1194 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | 18.0116 3.1194 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 16.8255 2.3492 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | 16.8255 2.3492 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 16.1564 1.6060 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 | + | 16.1564 1.6060 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 16.8995 0.9369 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | 16.8995 0.9369 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 15.4132 2.2751 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | 15.4132 2.2751 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 15.4872 0.8629 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | 15.4872 0.8629 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 14.5091 1.0708 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 14.5091 1.0708 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 13.8400 0.3276 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 13.8400 0.3276 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 14.5831 -0.3415 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 14.5831 -0.3415 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 13.0968 0.9968 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 13.0968 0.9968 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 13.1708 -0.4155 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 | + | 13.1708 -0.4155 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 |
| − | 12.1927 -0.2076 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 12.1927 -0.2076 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 11.5236 -0.9507 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 | + | 11.5236 -0.9507 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 10.5454 -0.7428 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 10.5454 -0.7428 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 9.8763 -1.4860 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 9.8763 -1.4860 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 8.8981 -1.2781 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 8.8981 -1.2781 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 8.2290 -2.0212 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 | + | 8.2290 -2.0212 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 7.2509 -1.8133 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 7.2509 -1.8133 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 6.5817 -2.5564 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 6.5817 -2.5564 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 5.6036 -2.3485 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 | + | 5.6036 -2.3485 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 13.4799 -1.3666 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | 13.4799 -1.3666 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 11.8837 0.7435 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | 11.8837 0.7435 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 8.5891 -0.3270 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | 8.5891 -0.3270 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 11 16 2 0 0 0 0 | + | 11 16 2 0 0 0 0 |
| − | 11 12 1 0 0 0 0 | + | 11 12 1 0 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 |
| − | 15 16 1 0 0 0 0 | + | 15 16 1 0 0 0 0 |
| − | 15 14 2 0 0 0 0 | + | 15 14 2 0 0 0 0 |
| − | 19 18 1 0 0 0 0 | + | 19 18 1 0 0 0 0 |
| − | 18 17 2 0 0 0 0 | + | 18 17 2 0 0 0 0 |
| − | 17 15 1 0 0 0 0 | + | 17 15 1 0 0 0 0 |
| − | 14 19 1 0 0 0 0 | + | 14 19 1 0 0 0 0 |
| − | 16 20 1 0 0 0 0 | + | 16 20 1 0 0 0 0 |
| − | 24 28 1 6 0 0 0 | + | 24 28 1 6 0 0 0 |
| − | 23 24 1 0 0 0 0 | + | 23 24 1 0 0 0 0 |
| − | 21 28 1 6 0 0 0 | + | 21 28 1 6 0 0 0 |
| − | 23 22 1 0 0 0 0 | + | 23 22 1 0 0 0 0 |
| − | 21 22 1 0 0 0 0 | + | 21 22 1 0 0 0 0 |
| − | 24 25 1 0 0 0 0 | + | 24 25 1 0 0 0 0 |
| − | 25 29 1 0 0 0 0 | + | 25 29 1 0 0 0 0 |
| − | 21 19 1 0 0 0 0 | + | 21 19 1 0 0 0 0 |
| − | 29 34 1 0 0 0 0 | + | 29 34 1 0 0 0 0 |
| − | 34 36 1 0 0 0 0 | + | 34 36 1 0 0 0 0 |
| − | 34 35 2 0 0 0 0 | + | 34 35 2 0 0 0 0 |
| − | 34 37 1 0 0 0 0 | + | 34 37 1 0 0 0 0 |
| − | 41 38 1 0 0 0 0 | + | 41 38 1 0 0 0 0 |
| − | 38 40 2 0 0 0 0 | + | 38 40 2 0 0 0 0 |
| − | 38 39 1 0 0 0 0 | + | 38 39 1 0 0 0 0 |
| − | 41 42 1 0 0 0 0 | + | 41 42 1 0 0 0 0 |
| − | 38 37 1 0 0 0 0 | + | 38 37 1 0 0 0 0 |
| − | 42 43 1 0 0 0 0 | + | 42 43 1 0 0 0 0 |
| − | 43 46 1 0 0 0 0 | + | 43 46 1 0 0 0 0 |
| − | 43 45 1 0 0 0 0 | + | 43 45 1 0 0 0 0 |
| − | 43 44 1 0 0 0 0 | + | 43 44 1 0 0 0 0 |
| − | 46 47 1 0 0 0 0 | + | 46 47 1 0 0 0 0 |
| − | 46 56 1 1 0 0 0 | + | 46 56 1 1 0 0 0 |
| − | 47 57 2 0 0 0 0 | + | 47 57 2 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 |
| − | 51 52 1 0 0 0 0 | + | 51 52 1 0 0 0 0 |
| − | 51 58 2 0 0 0 0 | + | 51 58 2 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 |
| − | 54 55 1 0 0 0 0 | + | 54 55 1 0 0 0 0 |
| − | 22 26 1 1 0 0 0 | + | 22 26 1 1 0 0 0 |
| − | 23 27 1 1 0 0 0 | + | 23 27 1 1 0 0 0 |
| − | 33 30 1 0 0 0 0 | + | 33 30 1 0 0 0 0 |
| − | 30 31 1 0 0 0 0 | + | 30 31 1 0 0 0 0 |
| − | 30 32 2 0 0 0 0 | + | 30 32 2 0 0 0 0 |
| − | 27 30 1 0 0 0 0 | + | 27 30 1 0 0 0 0 |
| − | 6 1 2 0 0 0 0 | + | 6 1 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 |
| − | 3 2 2 0 0 0 0 | + | 3 2 2 0 0 0 0 |
| − | 2 1 1 0 0 0 0 | + | 2 1 1 0 0 0 0 |
| − | 7 10 2 0 0 0 0 | + | 7 10 2 0 0 0 0 |
| − | 7 55 1 0 0 0 0 | + | 7 55 1 0 0 0 0 |
| − | 1 7 1 0 0 0 0 | + | 1 7 1 0 0 0 0 |
| − | 2 8 1 0 0 0 0 | + | 2 8 1 0 0 0 0 |
| − | 8 9 1 0 0 0 0 | + | 8 9 1 0 0 0 0 |
| − | S SKP | + | S SKP 7 |
| − | ID BMMCBZ2Oa029 | + | ID BMMCBZ2Oa029 |
| − | NAME | + | NAME S- [2- [3- [ [4- [ [ [(2R,3S,4R,5R) -5- (6-Aminopurin-9-yl) -4-hydroxy-3-phosphonooxyoxolan-2-yl] methoxy-hydroxyphosphoryl] oxy-hydroxyphosphoryl] oxy-2-hydroxy-3,3-dimethylbutanoyl] amino] propanoylamino] ethyl] 2- (methylamino) benzenecarbothioic acid |
| − | FORMULA C29H43N8O17P3S | + | CAS_RN 144253-03-2 |
| − | EXACTMASS 900.1679 | + | FORMULA C29H43N8O17P3S |
| − | AVERAGEMASS 900.6827 | + | EXACTMASS 900.1679 |
| − | SMILES C(C(=O)NCCSC(=O)c(c4NC)cccc4)CNC(=O)[C@@H](C(C)(C)COP(OP(OC[C@H]([C@@H](OP(O)(O)=O)1)O[C@@H](n(c23)cnc2c(ncn3)N)[C@@H]1O)(O)=O)(O)=O)O | + | AVERAGEMASS 900.6827 |
| + | SMILES C(CSC(=O)c(c(NC)4)cccc4)NC(CCNC(=O)[C@H](O)C(COP(O)(=O)OP(OC[C@H]([C@H]3OP(O)(O)=O)O[C@H]([C@@H]3O)n(c21)cnc1c(N)ncn2)(O)=O)(C)C)=O | ||
| + | SMILES C(C(=O)NCCSC(=O)c(c4NC)cccc4)CNC(=O)[C@@H](C(C)(C)COP(OP(OC[C@H]([C@@H](OP(O)(O)=O)1)O[C@@H](n(c23)cnc2c(ncn3)N)[C@@H]1O)(O)=O)(O)=O)O | ||
M END | M END | ||
| − | |||
Latest revision as of 15:45, 17 June 2010
Copyright: ARM project http://www.metabolome.jp/
58 61 0 0 1 0 0 0 0 0999 V2000
3.9563 -2.8838 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6473 -3.8348 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6691 -4.0427 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0000 -3.2996 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3090 -2.3485 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2872 -2.1406 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.9344 -3.0917 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3164 -4.5780 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
4.0074 -5.5290 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.2435 -4.0427 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
22.2916 -2.0617 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
21.4255 -1.5617 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
21.4255 -0.5617 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
22.2916 -0.0617 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
23.1576 -0.5617 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
23.1576 -1.5617 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
23.9007 0.1074 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
23.4940 1.0209 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
22.4995 0.9164 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
24.0236 -2.0617 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
21.8303 1.6596 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
22.0382 2.6377 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
21.1722 3.1377 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
20.4291 2.4686 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
19.4509 2.6765 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
22.9518 3.0444 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
21.0677 4.1322 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
20.8358 1.5550 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
18.7818 1.9333 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
21.8767 4.7200 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0
22.4645 3.9110 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
21.2889 5.5290 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
22.6857 5.3078 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
17.8037 2.1412 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0
17.5957 1.1631 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
18.0116 3.1194 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
16.8255 2.3492 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
16.1564 1.6060 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0
16.8995 0.9369 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
15.4132 2.2751 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
15.4872 0.8629 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
14.5091 1.0708 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
13.8400 0.3276 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
14.5831 -0.3415 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
13.0968 0.9968 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
13.1708 -0.4155 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
12.1927 -0.2076 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11.5236 -0.9507 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
10.5454 -0.7428 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.8763 -1.4860 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.8981 -1.2781 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.2290 -2.0212 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
7.2509 -1.8133 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.5817 -2.5564 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.6036 -2.3485 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
13.4799 -1.3666 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
11.8837 0.7435 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
8.5891 -0.3270 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
11 16 2 0 0 0 0
11 12 1 0 0 0 0
12 13 2 0 0 0 0
13 14 1 0 0 0 0
15 16 1 0 0 0 0
15 14 2 0 0 0 0
19 18 1 0 0 0 0
18 17 2 0 0 0 0
17 15 1 0 0 0 0
14 19 1 0 0 0 0
16 20 1 0 0 0 0
24 28 1 6 0 0 0
23 24 1 0 0 0 0
21 28 1 6 0 0 0
23 22 1 0 0 0 0
21 22 1 0 0 0 0
24 25 1 0 0 0 0
25 29 1 0 0 0 0
21 19 1 0 0 0 0
29 34 1 0 0 0 0
34 36 1 0 0 0 0
34 35 2 0 0 0 0
34 37 1 0 0 0 0
41 38 1 0 0 0 0
38 40 2 0 0 0 0
38 39 1 0 0 0 0
41 42 1 0 0 0 0
38 37 1 0 0 0 0
42 43 1 0 0 0 0
43 46 1 0 0 0 0
43 45 1 0 0 0 0
43 44 1 0 0 0 0
46 47 1 0 0 0 0
46 56 1 1 0 0 0
47 57 2 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
51 52 1 0 0 0 0
51 58 2 0 0 0 0
52 53 1 0 0 0 0
53 54 1 0 0 0 0
54 55 1 0 0 0 0
22 26 1 1 0 0 0
23 27 1 1 0 0 0
33 30 1 0 0 0 0
30 31 1 0 0 0 0
30 32 2 0 0 0 0
27 30 1 0 0 0 0
6 1 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
3 2 2 0 0 0 0
2 1 1 0 0 0 0
7 10 2 0 0 0 0
7 55 1 0 0 0 0
1 7 1 0 0 0 0
2 8 1 0 0 0 0
8 9 1 0 0 0 0
S SKP 7
ID BMMCBZ2Oa029
NAME S- [2- [3- [ [4- [ [ [(2R,3S,4R,5R) -5- (6-Aminopurin-9-yl) -4-hydroxy-3-phosphonooxyoxolan-2-yl] methoxy-hydroxyphosphoryl] oxy-hydroxyphosphoryl] oxy-2-hydroxy-3,3-dimethylbutanoyl] amino] propanoylamino] ethyl] 2- (methylamino) benzenecarbothioic acid
CAS_RN 144253-03-2
FORMULA C29H43N8O17P3S
EXACTMASS 900.1679
AVERAGEMASS 900.6827
SMILES C(CSC(=O)c(c(NC)4)cccc4)NC(CCNC(=O)[C@H](O)C(COP(O)(=O)OP(OC[C@H]([C@H]3OP(O)(O)=O)O[C@H]([C@@H]3O)n(c21)cnc1c(N)ncn2)(O)=O)(C)C)=O
SMILES C(C(=O)NCCSC(=O)c(c4NC)cccc4)CNC(=O)[C@@H](C(C)(C)COP(OP(OC[C@H]([C@@H](OP(O)(O)=O)1)O[C@@H](n(c23)cnc2c(ncn3)N)[C@@H]1O)(O)=O)(O)=O)O
M END
