Mol:BMMCBZ3Sa050
From Metabolomics.JP
Copyright: ARM project http://www.metabolome.jp/
61 64 0 0 1 0 0 0 0 0999 V2000
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24.0510 -1.1902 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
24.0510 -0.1902 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
24.9170 0.3098 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
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25.7830 -1.1902 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
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26.1194 1.3925 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
25.1249 1.2880 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
26.6490 -1.6902 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
24.4558 2.0311 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
24.6637 3.0093 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
23.7976 3.5093 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
23.0545 2.8401 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
22.0764 3.0481 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
25.5772 3.4160 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
23.6931 4.5038 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
23.4612 1.9266 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
21.4072 2.3049 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
24.5021 5.0916 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0
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15.7963 -0.0439 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
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8.2290 -1.9770 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
16.1053 -0.9950 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
14.5091 1.1150 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
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S SKP 7
ID BMMCBZ3Sa050
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] (E) -3- (4-hydroxy-3-methoxyphenyl) prop-2-enethioic acid
CAS_RN 30802-02-9
FORMULA C31H44N7O19P3S
EXACTMASS 943.1625
AVERAGEMASS 943.7041
SMILES n(c(N)1)cnc(n([C@H](O3)[C@@H]([C@@H]([C@H]3COP(O)(=O)OP(O)(=O)OCC(C)(C)[C@@H](O)C(=O)NCCC(=O)NCCSC(C=Cc(c4)cc(c(c4)O)OC)=O)OP(O)(O)=O)O)2)c(nc2)1
KEGG http://www.genome.jp/dbget-bin/www_bget?compound+C00406
M END
