Mol:BMFYB4HOa001
From Metabolomics.JP
(Difference between revisions)
| Line 117: | Line 117: | ||
S SKP 7 | S SKP 7 | ||
ID BMFYB4HOa001 | ID BMFYB4HOa001 | ||
| − | NAME 3- | + | NAME [(2R,3S,4R,5R) -5- (6-Aminopurin-9-yl) -4-hydroxy-3-phosphonooxyoxolan-2-yl] methyl [hydroxy- [3-hydroxy-4- [ [3-hydroxy-3- [2- (3-hydroxy-3-methylbutyl) sulfanylethylamino] propyl] amino] -2,2-dimethyl-4-oxobutoxy] phosphoryl] hydrogen phosphate |
| + | CAS_RN 6711-29-1 | ||
FORMULA C26H44N7O18P3S | FORMULA C26H44N7O18P3S | ||
EXACTMASS 867.1676 | EXACTMASS 867.1676 | ||
Latest revision as of 17:37, 16 June 2010
Copyright: ARM project http://www.metabolome.jp/
55 57 0 0 1 0 0 0 0 0999 V2000
4.3904 -3.6712 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4123 -3.4632 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7431 -4.2064 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4863 -4.8755 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0000 -3.5373 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0740 -4.9495 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
4.6994 -4.6222 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
21.7475 -2.6412 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
20.8815 -2.1412 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
20.8815 -1.1412 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
21.7475 -0.6412 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
22.6136 -1.1412 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
22.6136 -2.1412 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
23.3567 -0.4721 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
22.9500 0.4414 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
21.9554 0.3369 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
23.4796 -2.6412 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
21.2863 1.0801 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
21.4942 2.0582 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
20.6282 2.5582 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
19.8851 1.8891 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
18.9069 2.0970 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
22.4078 2.4650 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
20.5237 3.5527 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
20.2918 0.9755 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
18.2378 1.3539 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
21.3327 4.1405 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0
21.9205 3.3315 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
20.7449 4.9495 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
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15.6124 1.0265 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0
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14.8692 1.6957 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
14.9432 0.2834 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
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12.5528 0.4173 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
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6.0377 -3.1359 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0596 -2.9280 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
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11.3396 0.1640 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
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35 36 2 0 0 0 0
11 10 1 0 0 0 0
35 38 1 0 0 0 0
15 14 2 0 0 0 0
38 39 1 0 0 0 0
19 20 1 0 0 0 0
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19 23 1 1 0 0 0
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27 30 2 0 0 0 0
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1 7 2 0 0 0 0
48 55 2 0 0 0 0
S SKP 7
ID BMFYB4HOa001
NAME [(2R,3S,4R,5R) -5- (6-Aminopurin-9-yl) -4-hydroxy-3-phosphonooxyoxolan-2-yl] methyl [hydroxy- [3-hydroxy-4- [ [3-hydroxy-3- [2- (3-hydroxy-3-methylbutyl) sulfanylethylamino] propyl] amino] -2,2-dimethyl-4-oxobutoxy] phosphoryl] hydrogen phosphate
CAS_RN 6711-29-1
FORMULA C26H44N7O18P3S
EXACTMASS 867.1676
AVERAGEMASS 867.6512
SMILES C([C@H](C(NCCC(NCCSC(CC(C)(C)O)=O)=O)=O)O)(C)(C)COP(OP(OC[C@H]([C@@H](OP(O)(O)=O)3)O[C@H]([C@@H]3O)n(c21)cnc(c(N)ncn2)1)(O)=O)(O)=O
KEGG http://www.genome.jp/dbget-bin/www_bget?compound+C05998
M END
