Mol:BMFYS8ESa004
From Metabolomics.JP
Copyright: ARM project http://www.metabolome.jp/
57 59 0 0 1 0 0 0 0 0999 V2000
7.9200 -3.5075 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.9418 -3.2996 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
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5.2946 -3.8348 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
3.6473 -4.3701 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9781 -5.1132 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0000 -4.9053 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.2290 -4.4586 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
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24.4111 -1.9776 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
24.4111 -0.9776 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
25.2771 -0.4776 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
26.1431 -0.9776 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
26.1431 -1.9776 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
26.8863 -0.3084 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
26.4795 0.6051 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
25.4850 0.5006 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
27.0091 -2.4776 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
24.8159 1.2437 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
25.0238 2.2219 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
24.1578 2.7219 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
23.4146 2.0527 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
22.4365 2.2607 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
25.9373 2.6286 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
24.0532 3.7164 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
23.8214 1.1392 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
21.7673 1.5175 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
24.8622 4.3042 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0
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24.2745 5.1132 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
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19.8110 1.9333 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
19.1419 1.1902 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0
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18.3988 1.8593 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
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16.0824 0.5809 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
16.1564 -0.8313 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
15.1782 -0.6234 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
14.5091 -1.3666 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
13.5309 -1.1587 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
12.8618 -1.9018 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11.8837 -1.6939 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11.2145 -2.4370 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
10.2364 -2.2291 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.5673 -2.9723 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.5891 -2.7644 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
16.4654 -1.7824 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
14.8692 0.3276 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
11.5747 -0.7428 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
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3 4 1 0 0 0 0
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S SKP 7
ID BMFYS8ESa004
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) -oct-2-enethioic acid
CAS_RN 10018-94-7
FORMULA C29H48N7O17P3S
EXACTMASS 891.204
AVERAGEMASS 891.7156
SMILES C(CCC=CC(=O)SCCNC(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)CC
KEGG http://www.genome.jp/dbget-bin/www_bget?compound+C05276
M END
