Mol:BMMCBZ1Sa014
From Metabolomics.JP
Copyright: ARM project http://www.metabolome.jp/
59 62 0 0 1 0 0 0 0 0999 V2000
3.9563 -3.8945 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2872 -3.1514 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
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5.6036 -3.3593 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.5817 -3.5672 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.2435 -5.0535 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
6.8907 -4.5183 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
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23.0728 -2.0373 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
23.0728 -1.0373 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
23.9388 -0.5373 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
24.8049 -1.0373 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
24.8049 -2.0373 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
25.5480 -0.3681 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
25.1413 0.5454 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
24.1467 0.4409 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
25.6709 -2.5373 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
23.4776 1.1840 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
23.6855 2.1622 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
22.8195 2.6622 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
22.0764 1.9930 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
21.0982 2.2010 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
24.5991 2.5689 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
22.7150 3.6567 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
22.4831 1.0795 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
20.4291 1.4578 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
23.5240 4.2445 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0
24.1118 3.4355 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
22.9362 5.0535 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
24.3330 4.8323 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
19.4509 1.6657 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0
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17.8037 1.1305 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0
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17.0605 1.7996 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
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16.2304 -0.8170 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
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14.8181 -0.8910 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
13.8400 -0.6831 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
13.1708 -1.4263 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
12.1927 -1.2184 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11.5236 -1.9615 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
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8.8981 -2.2888 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.2290 -3.0320 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.2509 -2.8241 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
15.1271 -1.8421 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
13.5309 0.2679 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
10.2364 -0.8025 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
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S SKP 7
ID BMMCBZ1Sa014
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-oxo-3-phenylpropanethioic acid
CAS_RN 103319-60-4
FORMULA C30H42N7O18P3S
EXACTMASS 913.1519
AVERAGEMASS 913.6781
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(NCCSC(CC(=O)c(c4)cccc4)=O)=O)OP(O)(O)=O)O)2)c(nc2)1
KEGG http://www.genome.jp/dbget-bin/www_bget?compound+C07118
M END
