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
