Mol:BMMCBZ1Sa023
From Metabolomics.JP
Copyright: ARM project http://www.metabolome.jp/
62 65 0 0 1 0 0 0 0 0999 V2000
5.1060 -1.7619 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.0841 -1.9698 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
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2.6691 -5.4919 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6473 -5.2840 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
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4.7970 -0.8108 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
7.6803 -4.0798 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
24.7284 -2.0988 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
23.8624 -1.5988 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
23.8624 -0.5988 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
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26.3376 0.0703 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
25.9308 0.9839 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
24.9363 0.8793 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
26.4605 -2.0988 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
24.2672 1.6225 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
24.4751 2.6006 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
23.6091 3.1006 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
22.8659 2.4315 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
21.8878 2.6394 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
25.3886 3.0074 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
23.5045 4.0951 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
23.2727 1.5179 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
21.2187 1.8963 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
24.3136 4.6829 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0
24.9013 3.8739 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
23.7258 5.4919 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
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17.8501 2.2381 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
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15.6077 -0.4526 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
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8.0404 -2.3856 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
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11.0260 -0.3641 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
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S SKP 7
ID BMMCBZ1Sa023
NAME (3R) -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] -4-oxo-3- (phenylmethyl) butanoic acid
CAS_RN 254992-57-9
FORMULA C32H46N7O19P3S
EXACTMASS 957.1782
AVERAGEMASS 957.7307
SMILES C(OP(OP(O)(=O)OC[C@@H](O2)[C@@H](OP(O)(O)=O)[C@H]([C@@H]2n(c34)cnc3c(ncn4)N)O)(O)=O)C(C)(C)[C@H](C(=O)NCCC(NCCSC(=O)C(CC(O)=O)Cc(c1)cccc1)=O)O
KEGG http://www.genome.jp/dbget-bin/www_bget?compound+C09817
M END
