Mol:BMAXS3AKa002
From Metabolomics.JP
Copyright: ARM project http://www.metabolome.jp/
53 55 0 0 1 0 0 0 0 0999 V2000
4.6254 -3.8348 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6473 -3.6269 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9781 -4.3701 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0000 -4.1621 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
4.9344 -4.7859 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
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21.1165 -2.3049 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
21.1165 -1.3049 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
21.9825 -0.8049 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
22.8486 -1.3049 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
22.8486 -2.3049 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
23.5917 -0.6358 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
23.1850 0.2778 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
22.1904 0.1733 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
23.7146 -2.8049 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
21.5213 0.9164 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
21.7292 1.8946 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
20.8632 2.3946 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
20.1201 1.7254 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
19.1419 1.9333 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
22.6428 2.3013 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
20.7587 3.3891 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
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18.4728 1.1902 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
21.5677 3.9769 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0
22.1555 3.1678 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
20.9799 4.7859 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
22.3767 4.5646 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
17.4946 1.3981 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0
17.2867 0.4200 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
17.7025 2.3762 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
16.5165 1.6060 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
15.8474 0.8629 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0
16.5905 0.1937 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
15.1042 1.5320 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
15.1782 0.1197 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
14.2001 0.3276 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
13.5309 -0.4155 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
14.2741 -1.0846 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
12.7878 0.2536 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
12.8618 -1.1587 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
11.8837 -0.9507 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11.2145 -1.6939 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
10.2364 -1.4860 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.5673 -2.2291 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.5891 -2.0212 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.9200 -2.7644 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
6.9418 -2.5564 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.2727 -3.2996 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.2946 -3.0917 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
13.1708 -2.1097 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
11.5747 0.0003 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
8.2801 -1.0702 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
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37 38 1 0 0 0 0
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38 39 1 0 0 0 0
38 40 1 0 0 0 0
41 42 1 0 0 0 0
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42 52 2 0 0 0 0
42 43 1 0 0 0 0
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44 45 1 0 0 0 0
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46 47 1 0 0 0 0
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49 50 1 0 0 0 0
17 21 1 1 0 0 0
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26 25 1 0 0 0 0
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22 25 1 0 0 0 0
4 3 1 0 0 0 0
3 2 1 0 0 0 0
1 50 1 0 0 0 0
1 5 2 0 0 0 0
2 1 1 0 0 0 0
S SKP 7
ID BMAXS3AKa002
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] 3-aminopropanethioic acid
CAS_RN 6875-55-4
FORMULA C24H41N8O17P3S
EXACTMASS 838.1523
AVERAGEMASS 838.6133
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(=O)NCCSC(=O)CCN)=O)(C)C)(O)=O
KEGG http://www.genome.jp/dbget-bin/www_bget?compound+C02335
M END
