Mol:BMMCTZ--e004
From Metabolomics.JP
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− | Copyright: ARM project http://www.metabolome.jp/ | + | Copyright: ARM project http://www.metabolome.jp/ |
− | 34 35 0 0 1 0 0 0 0 0999 V2000 | + | 34 35 0 0 1 0 0 0 0 0999 V2000 |
− | 12.9441 1.0132 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 | + | 12.9441 1.0132 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 |
− | 13.8101 1.5132 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 13.8101 1.5132 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
− | 13.8101 2.5132 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 | + | 13.8101 2.5132 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 |
− | 12.9441 3.0132 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 12.9441 3.0132 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
− | 12.0781 2.5132 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 12.0781 2.5132 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
− | 12.0781 1.5132 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 12.0781 1.5132 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
− | 14.6762 1.0132 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 14.6762 1.0132 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
− | 12.9441 4.0132 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 | + | 12.9441 4.0132 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 |
− | 11.2121 3.0132 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 11.2121 3.0132 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
− | 8.2414 0.7207 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 | + | 8.2414 0.7207 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 |
− | 9.2196 0.9287 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 9.2196 0.9287 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
− | 9.3241 1.9232 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 | + | 9.3241 1.9232 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 |
− | 8.4106 2.3299 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 8.4106 2.3299 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
− | 7.7414 1.5868 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 7.7414 1.5868 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
− | 8.2027 3.3081 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 8.2027 3.3081 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
− | 6.7469 1.6913 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 6.7469 1.6913 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
− | 6.1591 0.8823 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 6.1591 0.8823 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
− | 9.9627 0.2595 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 | + | 9.9627 0.2595 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 |
− | 9.7548 -0.7186 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 9.7548 -0.7186 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
− | 10.4980 -1.3878 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 10.4980 -1.3878 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
− | 10.2901 -2.3659 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 10.2901 -2.3659 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
− | 11.0332 -3.0350 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 11.0332 -3.0350 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
− | 10.9138 0.5685 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | 10.9138 0.5685 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
− | 11.9843 -2.7260 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | 11.9843 -2.7260 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
− | 10.8253 -4.0132 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | 10.8253 -4.0132 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
− | 5.1646 0.9868 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | 5.1646 0.9868 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
− | 4.5768 0.1778 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 | + | 4.5768 0.1778 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 |
− | 3.7678 0.7656 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | 3.7678 0.7656 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
− | 5.3858 -0.4100 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | 5.3858 -0.4100 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
− | 3.9890 -0.6312 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | 3.9890 -0.6312 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
− | 2.9945 -0.5267 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 | + | 2.9945 -0.5267 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 |
− | 3.0991 0.4678 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | 3.0991 0.4678 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
− | 2.8900 -1.5212 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | 2.8900 -1.5212 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
− | 2.0000 -0.4222 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | 2.0000 -0.4222 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
− | 4 5 2 0 0 0 0 | + | 4 5 2 0 0 0 0 |
− | 5 6 1 0 0 0 0 | + | 5 6 1 0 0 0 0 |
− | 2 7 1 0 0 0 0 | + | 2 7 1 0 0 0 0 |
− | 4 8 1 0 0 0 0 | + | 4 8 1 0 0 0 0 |
− | 17 26 1 0 0 0 0 | + | 17 26 1 0 0 0 0 |
− | 5 9 1 0 0 0 0 | + | 5 9 1 0 0 0 0 |
− | 9 12 1 0 0 0 0 | + | 9 12 1 0 0 0 0 |
− | 13 14 2 0 0 0 0 | + | 13 14 2 0 0 0 0 |
− | 13 15 1 0 0 0 0 | + | 13 15 1 0 0 0 0 |
− | 14 10 1 0 0 0 0 | + | 14 10 1 0 0 0 0 |
− | 14 16 1 0 0 0 0 | + | 14 16 1 0 0 0 0 |
− | 10 11 1 0 0 0 0 | + | 10 11 1 0 0 0 0 |
− | 26 27 1 0 0 0 0 | + | 26 27 1 0 0 0 0 |
− | 11 12 2 0 0 0 0 | + | 11 12 2 0 0 0 0 |
− | 27 30 1 0 0 0 0 | + | 27 30 1 0 0 0 0 |
− | 16 17 1 0 0 0 0 | + | 16 17 1 0 0 0 0 |
− | 30 31 1 0 0 0 0 | + | 30 31 1 0 0 0 0 |
− | 12 13 1 0 0 0 0 | + | 12 13 1 0 0 0 0 |
− | 31 32 1 0 0 0 0 | + | 31 32 1 0 0 0 0 |
− | 1 6 2 0 0 0 0 | + | 1 6 2 0 0 0 0 |
− | 27 29 2 0 0 0 0 | + | 27 29 2 0 0 0 0 |
− | 1 2 1 0 0 0 0 | + | 1 2 1 0 0 0 0 |
− | 27 28 1 0 0 0 0 | + | 27 28 1 0 0 0 0 |
− | 2 3 2 0 0 0 0 | + | 2 3 2 0 0 0 0 |
− | 31 33 2 0 0 0 0 | + | 31 33 2 0 0 0 0 |
− | 3 4 1 0 0 0 0 | + | 3 4 1 0 0 0 0 |
− | 31 34 1 0 0 0 0 | + | 31 34 1 0 0 0 0 |
− | 11 18 1 0 0 0 0 | + | 11 18 1 0 0 0 0 |
− | 18 19 1 0 0 0 0 | + | 18 19 1 0 0 0 0 |
− | 19 20 1 0 0 0 0 | + | 19 20 1 0 0 0 0 |
− | 18 23 1 4 0 0 0 | + | 18 23 1 4 0 0 0 |
− | 20 21 1 0 0 0 0 | + | 20 21 1 0 0 0 0 |
− | 21 22 1 0 0 0 0 | + | 21 22 1 0 0 0 0 |
− | 22 24 1 0 0 0 0 | + | 22 24 1 0 0 0 0 |
− | 22 25 2 0 0 0 0 | + | 22 25 2 0 0 0 0 |
− | S SKP | + | S SKP 7 |
− | ID BMMCTZ--e004 | + | ID BMMCTZ--e004 |
− | NAME 2- | + | NAME 2- Glutarylthiamine diphosphate |
− | FORMULA C17H27N4O10P2S | + | CAS_RN 773800-09-2 |
− | EXACTMASS 541.0923 | + | FORMULA C17H27N4O10P2S |
− | AVERAGEMASS 541.4307 | + | EXACTMASS 541.0923 |
− | SMILES OC(=O)CCCC(O)c(s1)[n+1](Cc(c2)c(N)nc(C)n2)c(C)c(CCOP(O)(=O)OP(O)(O)=O)1 | + | AVERAGEMASS 541.4307 |
+ | SMILES OC(=O)CCCC(O)c(s1)[n+1](Cc(c2)c(N)nc(C)n2)c(C)c(CCOP(O)(=O)OP(O)(O)=O)1 | ||
M END | M END | ||
− |
Latest revision as of 16:54, 11 June 2010
Copyright: ARM project http://www.metabolome.jp/ 34 35 0 0 1 0 0 0 0 0999 V2000 12.9441 1.0132 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 13.8101 1.5132 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.8101 2.5132 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 12.9441 3.0132 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.0781 2.5132 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.0781 1.5132 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.6762 1.0132 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.9441 4.0132 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 11.2121 3.0132 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.2414 0.7207 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 9.2196 0.9287 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.3241 1.9232 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 8.4106 2.3299 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7414 1.5868 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.2027 3.3081 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7469 1.6913 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1591 0.8823 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.9627 0.2595 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 9.7548 -0.7186 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.4980 -1.3878 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.2901 -2.3659 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.0332 -3.0350 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.9138 0.5685 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 11.9843 -2.7260 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.8253 -4.0132 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.1646 0.9868 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5768 0.1778 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 3.7678 0.7656 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.3858 -0.4100 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.9890 -0.6312 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.9945 -0.5267 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 3.0991 0.4678 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8900 -1.5212 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -0.4222 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 26 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 14 10 1 0 0 0 0 14 16 1 0 0 0 0 10 11 1 0 0 0 0 26 27 1 0 0 0 0 11 12 2 0 0 0 0 27 30 1 0 0 0 0 16 17 1 0 0 0 0 30 31 1 0 0 0 0 12 13 1 0 0 0 0 31 32 1 0 0 0 0 1 6 2 0 0 0 0 27 29 2 0 0 0 0 1 2 1 0 0 0 0 27 28 1 0 0 0 0 2 3 2 0 0 0 0 31 33 2 0 0 0 0 3 4 1 0 0 0 0 31 34 1 0 0 0 0 11 18 1 0 0 0 0 18 19 1 0 0 0 0 19 20 1 0 0 0 0 18 23 1 4 0 0 0 20 21 1 0 0 0 0 21 22 1 0 0 0 0 22 24 1 0 0 0 0 22 25 2 0 0 0 0 S SKP 7 ID BMMCTZ--e004 NAME 2- Glutarylthiamine diphosphate CAS_RN 773800-09-2 FORMULA C17H27N4O10P2S EXACTMASS 541.0923 AVERAGEMASS 541.4307 SMILES OC(=O)CCCC(O)c(s1)[n+1](Cc(c2)c(N)nc(C)n2)c(C)c(CCOP(O)(=O)OP(O)(O)=O)1 M END