Mol:BMMCTZ--e004
From Metabolomics.JP
(Difference between revisions)
Line 72: | Line 72: | ||
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-(Glutaryl)-thiamine diphosphate | NAME 2-(Glutaryl)-thiamine diphosphate | ||
+ | CAS_RN 773800-09-2 | ||
FORMULA C17H27N4O10P2S | FORMULA C17H27N4O10P2S | ||
EXACTMASS 541.0923 | EXACTMASS 541.0923 |
Revision as of 12:35, 8 April 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-(Glutaryl)-thiamine 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