Mol:BMFYB4ESa008
From Metabolomics.JP
(Difference between revisions)
| Line 121: | Line 121: | ||
5 6 1 0 0 0 0 | 5 6 1 0 0 0 0 | ||
5 8 1 0 0 0 0 | 5 8 1 0 0 0 0 | ||
| − | S SKP | + | S SKP 7 |
ID BMFYB4ESa008 | ID BMFYB4ESa008 | ||
| − | NAME | + | NAME [4- [2- [3- [ [4- [ [ [5- (6-Aminopurin-9-yl) -4-hydroxy-3-phosphonooxyoxolan-2-yl] methoxy-hydroxyphosphoryl] oxy-hydroxyphosphoryl] oxy-2-hydroxy-3,3-dimethylbutanoyl] amino] propanoylamino] ethylsulfanyl] -2-hydroxy-4-oxobutyl] -trimethylazanium |
| + | CAS_RN 369647-14-3 | ||
FORMULA C28H51N8O18P3S | FORMULA C28H51N8O18P3S | ||
EXACTMASS 912.2254 | EXACTMASS 912.2254 | ||
AVERAGEMASS 912.7349 | AVERAGEMASS 912.7349 | ||
| + | SMILES C(C(=O)NCC[SH+1]C(C[C@H](C[N+1](C)(C)C)O)=O)CNC(=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 | ||
SMILES C([SH+1]C(=O)C[C@H](C[N+1](C)(C)C)O)CNC(CCNC(=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)=O | SMILES C([SH+1]C(=O)C[C@H](C[N+1](C)(C)C)O)CNC(CCNC(=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)=O | ||
M END | M END | ||
Latest revision as of 17:34, 16 June 2010
Copyright: ARM project http://www.metabolome.jp/
58 60 0 0 1 0 0 0 0 0999 V2000
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S SKP 7
ID BMFYB4ESa008
NAME [4- [2- [3- [ [4- [ [ [5- (6-Aminopurin-9-yl) -4-hydroxy-3-phosphonooxyoxolan-2-yl] methoxy-hydroxyphosphoryl] oxy-hydroxyphosphoryl] oxy-2-hydroxy-3,3-dimethylbutanoyl] amino] propanoylamino] ethylsulfanyl] -2-hydroxy-4-oxobutyl] -trimethylazanium
CAS_RN 369647-14-3
FORMULA C28H51N8O18P3S
EXACTMASS 912.2254
AVERAGEMASS 912.7349
SMILES C(C(=O)NCC[SH+1]C(C[C@H](C[N+1](C)(C)C)O)=O)CNC(=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
SMILES C([SH+1]C(=O)C[C@H](C[N+1](C)(C)C)O)CNC(CCNC(=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)=O
M END
