Mol:BMFYS9ESa004
From Metabolomics.JP
Copyright: ARM project http://www.metabolome.jp/
59 61 0 0 1 0 0 0 0 0999 V2000
9.5673 -3.2399 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.5891 -3.0320 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.9200 -3.7751 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.9418 -3.5672 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.2727 -4.3103 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.2946 -4.1024 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6254 -4.8456 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6473 -4.6377 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9781 -5.3808 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0000 -5.1729 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.8763 -4.1909 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
26.9244 -2.2099 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
26.0583 -1.7099 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
26.0583 -0.7099 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
26.9244 -0.2099 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
27.7904 -0.7099 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
27.7904 -1.7099 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
28.5335 -0.0408 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
28.1268 0.8727 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
27.1323 0.7682 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
28.6564 -2.2099 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
26.4632 1.5113 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
26.6711 2.4895 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
25.8050 2.9895 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
25.0619 2.3204 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
24.0837 2.5283 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
27.5846 2.8962 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
25.7005 3.9840 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
25.4686 1.4068 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
23.4146 1.7851 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
26.5095 4.5718 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0
27.0973 3.7628 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
25.9217 5.3808 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
27.3185 5.1596 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
22.4365 1.9930 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0
22.2286 1.0149 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
22.6444 2.9712 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
21.4583 2.2010 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
20.7892 1.4578 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0
21.5323 0.7887 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
20.0460 2.1269 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
20.1201 0.7147 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
19.1419 0.9226 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
18.4728 0.1794 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
19.2159 -0.4897 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
17.7296 0.8486 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
17.8037 -0.5637 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
16.8255 -0.3558 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
16.1564 -1.0990 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
15.1782 -0.8910 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
14.5091 -1.6342 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
13.5309 -1.4263 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
12.8618 -2.1694 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
11.8837 -1.9615 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11.2145 -2.7046 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10.2364 -2.4967 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
18.1127 -1.5148 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
16.5165 0.5953 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
13.2219 -0.4752 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
12 17 2 0 0 0 0
12 13 1 0 0 0 0
13 14 2 0 0 0 0
14 15 1 0 0 0 0
16 17 1 0 0 0 0
16 15 2 0 0 0 0
20 19 1 0 0 0 0
19 18 2 0 0 0 0
18 16 1 0 0 0 0
15 20 1 0 0 0 0
17 21 1 0 0 0 0
25 29 1 6 0 0 0
24 25 1 0 0 0 0
22 29 1 6 0 0 0
24 23 1 0 0 0 0
22 23 1 0 0 0 0
25 26 1 0 0 0 0
26 30 1 0 0 0 0
22 20 1 0 0 0 0
30 35 1 0 0 0 0
35 37 1 0 0 0 0
35 36 2 0 0 0 0
35 38 1 0 0 0 0
42 39 1 0 0 0 0
39 41 2 0 0 0 0
39 40 1 0 0 0 0
42 43 1 0 0 0 0
39 38 1 0 0 0 0
43 44 1 0 0 0 0
44 47 1 0 0 0 0
44 46 1 0 0 0 0
44 45 1 0 0 0 0
47 48 1 0 0 0 0
47 57 1 1 0 0 0
48 58 2 0 0 0 0
48 49 1 0 0 0 0
49 50 1 0 0 0 0
50 51 1 0 0 0 0
51 52 1 0 0 0 0
52 53 1 0 0 0 0
52 59 2 0 0 0 0
53 54 1 0 0 0 0
54 55 1 0 0 0 0
55 56 1 0 0 0 0
23 27 1 1 0 0 0
24 28 1 1 0 0 0
32 31 1 0 0 0 0
31 34 1 0 0 0 0
31 33 2 0 0 0 0
28 31 1 0 0 0 0
56 1 1 0 0 0 0
1 2 1 0 0 0 0
1 11 2 0 0 0 0
2 3 2 0 0 0 0
3 4 1 0 0 0 0
4 5 1 0 0 0 0
5 6 1 0 0 0 0
6 7 1 0 0 0 0
7 8 1 0 0 0 0
8 9 1 0 0 0 0
9 10 1 0 0 0 0
S SKP 7
ID BMFYS9ESa004
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) -dec-2-enethioic acid
CAS_RN 10018-95-8
FORMULA C31H52N7O17P3S
EXACTMASS 919.2353
AVERAGEMASS 919.7688
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(=O)C=CCCCCCCC)OP(O)(O)=O)O)2)c(nc2)1
KEGG http://www.genome.jp/dbget-bin/www_bget?compound+C05275
M END
