Mol:BMFYS4CAa020
From Metabolomics.JP
Copyright: ARM project http://www.metabolome.jp/
56 58 0 0 1 0 0 0 0 0999 V2000
2.6691 -3.8945 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6473 -4.1024 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
4.3164 -3.3593 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.2946 -3.5672 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
22.6517 -2.5373 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
21.7856 -2.0373 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
21.7856 -1.0373 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
22.6517 -0.5373 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
23.5177 -1.0373 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
23.5177 -2.0373 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
24.2608 -0.3681 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
23.8541 0.5454 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
22.8596 0.4409 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
24.3837 -2.5373 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
22.1904 1.1840 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
22.3984 2.1622 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
21.5323 2.6622 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
20.7892 1.9930 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
19.8110 2.2010 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
14.8692 0.5953 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
14.2001 -0.1479 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
14.9432 -0.8170 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
13.4569 0.5212 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
13.5309 -0.8910 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
12.5528 -0.6831 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11.8837 -1.4263 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
10.9055 -1.2184 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10.2364 -1.9615 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.2582 -1.7536 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.5891 -2.4967 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
7.6110 -2.2888 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.9418 -3.0320 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.9637 -2.8241 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
2.3601 -2.9435 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.0000 -4.6377 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3.9563 -5.0535 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
5.6036 -4.5183 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
23.3119 2.5689 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
21.4278 3.6567 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
21.1959 1.0795 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
19.1419 1.4578 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
22.2368 4.2445 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0
22.8246 3.4355 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
21.6490 5.0535 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
23.0458 4.8323 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
18.1638 1.6657 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0
18.3717 2.6439 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
17.9559 0.6876 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
17.1856 1.8736 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
16.5165 1.1305 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0
17.2596 0.4614 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
15.7733 1.7996 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
15.8474 0.3873 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
13.8400 -1.8421 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
12.2438 0.2679 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
8.9492 -0.8025 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
5 10 2 0 0 0 0
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9 10 1 0 0 0 0
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12 11 2 0 0 0 0
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8 13 1 0 0 0 0
10 14 1 0 0 0 0
18 40 1 6 0 0 0
17 18 1 0 0 0 0
15 40 1 6 0 0 0
17 16 1 0 0 0 0
15 16 1 0 0 0 0
18 19 1 0 0 0 0
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15 13 1 0 0 0 0
41 46 1 0 0 0 0
46 48 1 0 0 0 0
46 47 2 0 0 0 0
46 49 1 0 0 0 0
53 50 1 0 0 0 0
50 52 2 0 0 0 0
50 51 1 0 0 0 0
53 20 1 0 0 0 0
50 49 1 0 0 0 0
20 21 1 0 0 0 0
21 24 1 0 0 0 0
21 23 1 0 0 0 0
21 22 1 0 0 0 0
24 25 1 0 0 0 0
24 54 1 1 0 0 0
25 55 2 0 0 0 0
25 26 1 0 0 0 0
26 27 1 0 0 0 0
27 28 1 0 0 0 0
28 29 1 0 0 0 0
29 30 1 0 0 0 0
29 56 2 0 0 0 0
30 31 1 0 0 0 0
31 32 1 0 0 0 0
32 33 1 0 0 0 0
16 38 1 1 0 0 0
17 39 1 1 0 0 0
43 42 1 0 0 0 0
42 45 1 0 0 0 0
42 44 2 0 0 0 0
39 42 1 0 0 0 0
2 3 1 0 0 0 0
3 4 1 0 0 0 0
4 37 2 0 0 0 0
4 33 1 0 0 0 0
1 35 1 0 0 0 0
1 34 2 0 0 0 0
2 1 1 0 0 0 0
2 36 1 6 0 0 0
S SKP 7
ID BMFYS4CAa020
NAME (2S) -4- [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] -2-hydroxy-4-oxobutanoic acid
CAS_RN 52691-41-5
FORMULA C25H40N7O20P3S
EXACTMASS 883.1261
AVERAGEMASS 883.6075
SMILES n(c3N)cnc(c32)n(cn2)[C@@H]([C@@H]1O)O[C@@H]([C@H]1OP(O)(O)=O)COP(OP(O)(=O)OCC([C@@H](O)C(NCCC(NCCSC(C[C@@H](C(O)=O)O)=O)=O)=O)(C)C)(O)=O
KEGG http://www.genome.jp/dbget-bin/www_bget?compound+C04348
M END
