Mol:BMFYS7CAa003
From Metabolomics.JP
Copyright: ARM project http://www.metabolome.jp/
59 61 0 0 1 0 0 0 0 0999 V2000
7.9200 -3.0320 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.9418 -2.8241 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.2727 -3.5672 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.2946 -3.3593 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6254 -4.1024 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6473 -3.8945 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9781 -4.6377 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0000 -4.4298 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3.2872 -5.5887 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
6.5817 -4.5183 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
8.2290 -3.9830 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
25.2771 -2.0020 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
24.4111 -1.5020 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
24.4111 -0.5020 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
25.2771 -0.0020 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
26.1431 -0.5020 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
26.1431 -1.5020 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
26.8863 0.1671 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
26.4795 1.0806 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
25.4850 0.9761 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
27.0091 -2.0020 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
24.8159 1.7193 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
25.0238 2.6974 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
24.1578 3.1974 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
23.4146 2.5283 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
22.4365 2.7362 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
25.9373 3.1041 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
24.0532 4.1919 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
23.8214 1.6147 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
21.7673 1.9930 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
24.8622 4.7797 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0
25.4500 3.9707 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
24.2745 5.5887 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
25.6713 5.3675 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
20.7892 2.2010 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0
20.5813 1.2228 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
20.9971 3.1791 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
19.8110 2.4089 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
19.1419 1.6657 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0
19.8851 0.9966 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
18.3988 2.3348 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
18.4728 0.9226 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
17.4946 1.1305 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
16.8255 0.3873 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
17.5686 -0.2818 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
16.0824 1.0565 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
16.1564 -0.3558 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
15.1782 -0.1479 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
14.5091 -0.8910 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
13.5309 -0.6831 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
12.8618 -1.4263 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11.8837 -1.2184 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11.2145 -1.9615 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
10.2364 -1.7536 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.5673 -2.4967 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.5891 -2.2888 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
16.4654 -1.3069 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
14.8692 0.8032 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
11.5747 -0.2673 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
16 15 2 0 0 0 0
54 55 1 0 0 0 0
35 38 1 0 0 0 0
55 56 1 0 0 0 0
15 14 1 0 0 0 0
56 1 1 0 0 0 0
38 39 1 0 0 0 0
1 2 1 0 0 0 0
14 13 2 0 0 0 0
2 3 1 0 0 0 0
39 42 1 0 0 0 0
3 4 1 0 0 0 0
13 12 1 0 0 0 0
4 5 1 0 0 0 0
39 40 2 0 0 0 0
5 6 1 0 0 0 0
12 17 2 0 0 0 0
6 7 1 0 0 0 0
39 41 1 0 0 0 0
7 9 2 0 0 0 0
17 16 1 0 0 0 0
44 45 1 0 0 0 0
42 43 1 0 0 0 0
44 46 1 0 0 0 0
19 20 1 0 0 0 0
47 57 1 1 0 0 0
43 44 1 0 0 0 0
48 58 2 0 0 0 0
17 21 1 0 0 0 0
52 59 2 0 0 0 0
44 47 1 0 0 0 0
1 11 2 0 0 0 0
16 18 1 0 0 0 0
7 8 1 0 0 0 0
47 48 1 0 0 0 0
3 10 2 0 0 0 0
18 19 2 0 0 0 0
30 26 1 0 0 0 0
48 49 1 0 0 0 0
35 37 1 0 0 0 0
49 50 1 0 0 0 0
20 15 1 0 0 0 0
50 51 1 0 0 0 0
35 36 2 0 0 0 0
23 22 1 0 0 0 0
22 29 1 6 0 0 0
25 29 1 6 0 0 0
25 24 1 0 0 0 0
24 23 1 0 0 0 0
24 28 1 1 0 0 0
51 52 1 0 0 0 0
23 27 1 1 0 0 0
25 26 1 0 0 0 0
22 20 1 0 0 0 0
31 28 1 0 0 0 0
52 53 1 0 0 0 0
31 34 1 0 0 0 0
35 30 1 0 0 0 0
31 32 1 0 0 0 0
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31 33 2 0 0 0 0
S SKP 7
ID BMFYS7CAa003
NAME 7- [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] ethylsulfanyl] -5,7-dioxoheptanoic acid
CAS_RN 1044517-54-5
FORMULA C28H44N7O20P3S
EXACTMASS 923.1574
AVERAGEMASS 923.6714
SMILES C(C([C@H](C(=O)NCCC(NCCSC(=O)CC(CCCC(O)=O)=O)=O)O)(C)C)OP(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
KEGG http://www.genome.jp/dbget-bin/www_bget?compound+C06715
M END
