Mol:BMMCACCHa015
From Metabolomics.JP
Copyright: ARM project http://www.metabolome.jp/
58 61 0 0 1 0 0 0 0 0999 V2000
3.9563 -3.3593 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0
3.6473 -4.3103 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0
2.6691 -4.5183 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0000 -3.7751 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3090 -2.8241 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2872 -2.6161 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.9344 -3.5672 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3164 -5.0535 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3.5962 -1.6651 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
5.2435 -4.5183 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
22.2916 -2.5373 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
21.4255 -2.0373 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
21.4255 -1.0373 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
22.2916 -0.5373 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
23.1576 -1.0373 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
23.1576 -2.0373 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
23.9007 -0.3681 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
23.4940 0.5454 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
22.4995 0.4409 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
24.0236 -2.5373 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
21.8303 1.1840 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
22.0382 2.1622 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
21.1722 2.6622 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
20.4291 1.9930 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
19.4509 2.2010 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
22.9518 2.5689 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
21.0677 3.6567 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
20.8358 1.0795 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
18.7818 1.4578 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
21.8767 4.2445 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0
22.4645 3.4355 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
21.2889 5.0535 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
22.6857 4.8323 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
17.8037 1.6657 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0
17.5957 0.6876 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
18.0116 2.6439 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
16.8255 1.8736 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
16.1564 1.1305 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0
16.8995 0.4614 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
15.4132 1.7996 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
15.4872 0.3873 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
14.5091 0.5953 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
13.8400 -0.1479 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
14.5831 -0.8170 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
13.0968 0.5212 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
13.1708 -0.8910 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
12.1927 -0.6831 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11.5236 -1.4263 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
10.5454 -1.2184 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.8763 -1.9615 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.8981 -1.7536 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.2290 -2.4967 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
7.2509 -2.2888 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.5817 -3.0320 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.6036 -2.8241 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
13.4799 -1.8421 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
11.8837 0.2679 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
8.5891 -0.8025 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
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11 12 1 0 0 0 0
12 13 2 0 0 0 0
13 14 1 0 0 0 0
15 16 1 0 0 0 0
15 14 2 0 0 0 0
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18 17 2 0 0 0 0
17 15 1 0 0 0 0
14 19 1 0 0 0 0
16 20 1 0 0 0 0
24 28 1 6 0 0 0
23 24 1 0 0 0 0
21 28 1 6 0 0 0
23 22 1 0 0 0 0
21 22 1 0 0 0 0
24 25 1 0 0 0 0
25 29 1 0 0 0 0
21 19 1 0 0 0 0
29 34 1 0 0 0 0
34 36 1 0 0 0 0
34 35 2 0 0 0 0
34 37 1 0 0 0 0
41 38 1 0 0 0 0
38 40 2 0 0 0 0
38 39 1 0 0 0 0
41 42 1 0 0 0 0
38 37 1 0 0 0 0
42 43 1 0 0 0 0
43 46 1 0 0 0 0
43 45 1 0 0 0 0
43 44 1 0 0 0 0
46 47 1 0 0 0 0
46 56 1 1 0 0 0
47 57 2 0 0 0 0
47 48 1 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
51 58 2 0 0 0 0
52 53 1 0 0 0 0
53 54 1 0 0 0 0
54 55 1 0 0 0 0
22 26 1 1 0 0 0
23 27 1 1 0 0 0
33 30 1 0 0 0 0
30 31 1 0 0 0 0
30 32 2 0 0 0 0
27 30 1 0 0 0 0
55 7 1 0 0 0 0
7 1 1 0 0 0 0
7 10 2 0 0 0 0
1 2 1 0 0 0 0
2 3 1 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
1 6 1 4 0 0 0
6 9 2 0 0 0 0
2 8 1 4 0 0 0
S SKP 7
ID BMMCACCHa015
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] 2-hydroxy-6-oxocyclohexane-1-carbothioic acid
CAS_RN 958766-66-0
FORMULA C28H44N7O19P3S
EXACTMASS 907.1625
AVERAGEMASS 907.672
SMILES C(=O)(C1C(SCCNC(CCNC(=O)[C@@H](C(C)(C)COP(OP(OC[C@H]([C@@H](OP(O)(O)=O)2)O[C@@H](n(c34)cnc3c(ncn4)N)[C@@H]2O)(O)=O)(O)=O)O)=O)=O)CCCC(O)1
KEGG http://www.genome.jp/dbget-bin/www_bget?compound+C09825
M END
