Mol:BMMCBZ2Oa029
From Metabolomics.JP
Copyright: ARM project http://www.metabolome.jp/
58 61 0 0 1 0 0 0 0 0999 V2000
3.9563 -2.8838 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6473 -3.8348 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6691 -4.0427 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0000 -3.2996 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3090 -2.3485 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2872 -2.1406 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.9344 -3.0917 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3164 -4.5780 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
4.0074 -5.5290 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.2435 -4.0427 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
22.2916 -2.0617 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
21.4255 -1.5617 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
21.4255 -0.5617 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
22.2916 -0.0617 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
23.1576 -0.5617 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
23.1576 -1.5617 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
23.9007 0.1074 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
23.4940 1.0209 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
22.4995 0.9164 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
24.0236 -2.0617 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
21.8303 1.6596 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
22.0382 2.6377 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
21.1722 3.1377 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
20.4291 2.4686 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
19.4509 2.6765 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
22.9518 3.0444 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
21.0677 4.1322 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
20.8358 1.5550 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
18.7818 1.9333 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
21.8767 4.7200 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0
22.4645 3.9110 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
21.2889 5.5290 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
22.6857 5.3078 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
17.8037 2.1412 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0
17.5957 1.1631 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
18.0116 3.1194 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
16.8255 2.3492 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
16.1564 1.6060 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0
16.8995 0.9369 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
15.4132 2.2751 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
15.4872 0.8629 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
14.5091 1.0708 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
13.8400 0.3276 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
14.5831 -0.3415 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
13.0968 0.9968 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
13.1708 -0.4155 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
12.1927 -0.2076 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11.5236 -0.9507 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
10.5454 -0.7428 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.8763 -1.4860 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.8981 -1.2781 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.2290 -2.0212 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
7.2509 -1.8133 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.5817 -2.5564 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.6036 -2.3485 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
13.4799 -1.3666 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
11.8837 0.7435 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
8.5891 -0.3270 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
11 16 2 0 0 0 0
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
19 18 1 0 0 0 0
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
6 1 2 0 0 0 0
6 5 1 0 0 0 0
5 4 2 0 0 0 0
4 3 1 0 0 0 0
3 2 2 0 0 0 0
2 1 1 0 0 0 0
7 10 2 0 0 0 0
7 55 1 0 0 0 0
1 7 1 0 0 0 0
2 8 1 0 0 0 0
8 9 1 0 0 0 0
S SKP 7
ID BMMCBZ2Oa029
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- (methylamino) benzenecarbothioic acid
CAS_RN 144253-03-2
FORMULA C29H43N8O17P3S
EXACTMASS 900.1679
AVERAGEMASS 900.6827
SMILES C(CSC(=O)c(c(NC)4)cccc4)NC(CCNC(=O)[C@H](O)C(COP(O)(=O)OP(OC[C@H]([C@H]3OP(O)(O)=O)O[C@H]([C@@H]3O)n(c21)cnc1c(N)ncn2)(O)=O)(C)C)=O
SMILES C(C(=O)NCCSC(=O)c(c4NC)cccc4)CNC(=O)[C@@H](C(C)(C)COP(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)O
M END
