Mol:BMMCTZ--e005
From Metabolomics.JP
<pre> Copyright: ARM project http://www.metabolome.jp/ 29 30 0 0 1 0 0 0 0 0999 V2000 3.7321 -0.0581 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -0.5581 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -1.5581 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -2.0581 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -1.5581 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -0.5581 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -0.0581 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -3.0581 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -2.0581 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.9128 -1.2217 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 7.2437 -1.9648 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -1.5581 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 6.4347 -0.5636 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4128 -0.3557 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6915 0.1056 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8195 0.5579 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.8141 0.6624 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4516 -2.9430 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 6.7084 -3.6121 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.4026 -3.2520 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.2208 1.5760 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.2153 1.6805 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 10.3198 0.6860 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.1108 2.6750 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 11.2098 1.7850 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 11.6166 2.6986 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 12.5301 2.2918 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.7030 3.1053 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 12.0233 3.6121 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 2 7 1 0 0 0 0 4 8 1 0 0 0 0 17 21 1 0 0 0 0 5 9 1 0 0 0 0 9 12 1 0 0 0 0 13 14 2 0 0 0 0 13 15 1 0 0 0 0 11 18 1 0 0 0 0 14 10 1 0 0 0 0 18 20 1 0 0 0 0 14 16 1 0 0 0 0 18 19 1 4 0 0 0 10 11 1 0 0 0 0 21 22 1 0 0 0 0 11 12 2 0 0 0 0 22 25 1 0 0 0 0 16 17 1 0 0 0 0 25 26 1 0 0 0 0 12 13 1 0 0 0 0 26 28 1 0 0 0 0 1 6 2 0 0 0 0 22 23 2 0 0 0 0 1 2 1 0 0 0 0 22 24 1 0 0 0 0 2 3 2 0 0 0 0 26 27 2 0 0 0 0 3 4 1 0 0 0 0 26 29 1 0 0 0 0 S SKP 7 ID BMMCTZ--e005 NAME 2-(Hydroxyethyl)-thiamine diphosphate FORMULA C14H23N4O8P2S EXACTMASS 469.0711 AVERAGEMASS 469.3681 SMILES Cc(n2)nc(N)c(c2)C[n+1](c(C)1)c(C(C)O)sc(CCOP(O)(=O)OP(O)(O)=O)1 KEGG http://www.genome.jp/dbget-bin/www_bget?compound+C05125 M END
</pre>