2.0
2012-05-31 14:27:09 -0600
2015-06-03 17:19:18 -0600
ECMDB20094
M2MDB000942
4-Methyl-5-(2-phosphoethyl)-thiazole
4-methyl-5-(2-phosphoethyl)-thiazole is a member of the chemical class known as Organophosphate Esters. These are organic compounds containing phosphoric acid ester functional group.
2-(4-Methyl-1,3-thiazol-5-yl)ethyl dihydrogen phosphate
2-(4-Methyl-1,3-thiazol-5-yl)ethyl dihydrogen phosphoric acid
4-4-Methyl-5-(2-phosphonooxyethyl)-thiazole
4-methyl-5-(β-hydroxyethyl)thiazole phosphate
4-Methyl-5-(β-hydroxyethyl)thiazole phosphoric acid
4-methyl-5-(2-phosphoethyl)-thiazole
4-Methyl-5-(2-phosphono-oxyethyl)-thiazole
4-Methyl-5-(2-phosphonooxyethyl)-thiazole
4-Methyl-5-(2-phosphonooxyethyl)thiazole
4-Methyl-5-(b-hydroxyethyl)thiazole phosphate
4-Methyl-5-(b-hydroxyethyl)thiazole phosphoric acid
4-Methyl-5-(beta-hydroxyethyl)thiazole phosphate
4-Methyl-5-(beta-hydroxyethyl)thiazole phosphoric acid
4-Methyl-5-(β-hydroxyethyl)thiazole phosphate
4-Methyl-5-(β-hydroxyethyl)thiazole phosphoric acid
4-Methyl-5-Hydroxyethylthiazole Phosphate
4-Methyl-5-hydroxyethylthiazole phosphoric acid
THQ
THZ-p
TZP
C6H10NO4PS
223.187
223.006815015
[1-hydroxy-2-(4-methyl-1,3-thiazol-5-yl)ethyl]phosphonic acid
1-hydroxy-2-(4-methyl-1,3-thiazol-5-yl)ethylphosphonic acid
CC1=C(CC(O)P(O)(O)=O)SC=N1
InChI=1S/C6H10NO4PS/c1-4-5(13-3-7-4)2-6(8)12(9,10)11/h3,6,8H,2H2,1H3,(H2,9,10,11)
BAAGZOYOQNMHKY-UHFFFAOYSA-N
Cytosol
logp
-0.44
ALOGPS
logs
-1.82
ALOGPS
solubility
3.35e+00 g/l
ALOGPS
logp
-2
ChemAxon
pka_strongest_acidic
1.26
ChemAxon
pka_strongest_basic
2.54
ChemAxon
iupac
[1-hydroxy-2-(4-methyl-1,3-thiazol-5-yl)ethyl]phosphonic acid
ChemAxon
average_mass
223.187
ChemAxon
mono_mass
223.006815015
ChemAxon
smiles
CC1=C(CC(O)P(O)(O)=O)SC=N1
ChemAxon
formula
C6H10NO4PS
ChemAxon
inchi
InChI=1S/C6H10NO4PS/c1-4-5(13-3-7-4)2-6(8)12(9,10)11/h3,6,8H,2H2,1H3,(H2,9,10,11)
ChemAxon
inchikey
BAAGZOYOQNMHKY-UHFFFAOYSA-N
ChemAxon
polar_surface_area
90.65
ChemAxon
refractivity
47.32
ChemAxon
polarizability
19.21
ChemAxon
rotatable_bond_count
3
ChemAxon
acceptor_count
5
ChemAxon
donor_count
3
ChemAxon
physiological_charge
-1
ChemAxon
formal_charge
0
ChemAxon
Thiamine metabolism
ec00730
Metabolic pathways
eco01100
Specdb::CMs
1089118
Specdb::NmrOneD
246228
Specdb::NmrOneD
246229
Specdb::NmrOneD
246230
Specdb::NmrOneD
246231
Specdb::NmrOneD
246232
Specdb::NmrOneD
246233
Specdb::NmrOneD
246234
Specdb::NmrOneD
246235
Specdb::NmrOneD
246236
Specdb::NmrOneD
246237
Specdb::NmrOneD
246238
Specdb::NmrOneD
246239
Specdb::NmrOneD
246240
Specdb::NmrOneD
246241
Specdb::NmrOneD
246242
Specdb::NmrOneD
246243
Specdb::NmrOneD
246244
Specdb::NmrOneD
246245
Specdb::NmrOneD
246246
Specdb::NmrOneD
246247
Specdb::MsMs
26243
Specdb::MsMs
26244
Specdb::MsMs
26245
Specdb::MsMs
32801
Specdb::MsMs
32802
Specdb::MsMs
32803
1137
1105
C04327
17857
THZ-P
Keseler, I. M., Collado-Vides, J., Santos-Zavaleta, A., Peralta-Gil, M., Gama-Castro, S., Muniz-Rascado, L., Bonavides-Martinez, C., Paley, S., Krummenacker, M., Altman, T., Kaipa, P., Spaulding, A., Pacheco, J., Latendresse, M., Fulcher, C., Sarker, M., Shearer, A. G., Mackie, A., Paulsen, I., Gunsalus, R. P., Karp, P. D. (2011). "EcoCyc: a comprehensive database of Escherichia coli biology." Nucleic Acids Res 39:D583-D590.
21097882
Kanehisa, M., Goto, S., Sato, Y., Furumichi, M., Tanabe, M. (2012). "KEGG for integration and interpretation of large-scale molecular data sets." Nucleic Acids Res 40:D109-D114.
22080510
van der Werf, M. J., Overkamp, K. M., Muilwijk, B., Coulier, L., Hankemeier, T. (2007). "Microbial metabolomics: toward a platform with full metabolome coverage." Anal Biochem 370:17-25.
17765195
Cysteine desulfurase
P0A6B7
ISCS_ECOLI
iscS
http://ecmdb.ca/proteins/P0A6B7.xml
Thiamine-phosphate pyrophosphorylase
P30137
THIE_ECOLI
thiE
http://ecmdb.ca/proteins/P30137.xml
Hydroxyethylthiazole kinase
P76423
THIM_ECOLI
thiM
http://ecmdb.ca/proteins/P76423.xml
Sulfur carrier protein ThiS adenylyltransferase
P30138
THIF_ECOLI
thiF
http://ecmdb.ca/proteins/P30138.xml
tRNA sulfurtransferase
P77718
THII_ECOLI
thiI
http://ecmdb.ca/proteins/P77718.xml
Thiazole synthase
P30139
THIG_ECOLI
thiG
http://ecmdb.ca/proteins/P30139.xml
Sulfur carrier protein ThiS
O32583
THIS_ECOLI
thiS
http://ecmdb.ca/proteins/O32583.xml
Dehydroglycine synthase
P30140
THIH_ECOLI
thiH
http://ecmdb.ca/proteins/P30140.xml
Adenosine triphosphate + Dehydroglycine + 1-Deoxy-D-xylulose 5-phosphate + Hydrogen ion + IscS with bound sulfur + NADPH > 4-Methyl-5-(2-phosphoethyl)-thiazole + Adenosine monophosphate + Carbon dioxide +2 Water + IscS sulfur acceptor protein + NADP + Pyrophosphate
5-(2-Hydroxyethyl)-4-methylthiazole + Adenosine triphosphate + 4-methyl-5-(2-hydroxyethyl)thiazole <> 4-Methyl-5-(2-phosphoethyl)-thiazole + ADP + Hydrogen ion
R04448
THIAZOLSYN3-RXN
2-Methyl-4-amino-5-hydroxymethylpyrimidine diphosphate + 4-Methyl-5-(2-phosphoethyl)-thiazole + Hydrogen ion <> Pyrophosphate + Thiamine monophosphate
R03223
THI-P-SYN-RXN
2-Methyl-4-amino-5-hydroxymethylpyrimidine diphosphate + 4-Methyl-5-(2-phosphoethyl)-thiazole <> Pyrophosphate + Thiamine monophosphate
R03223
Adenosine triphosphate + 5-(2-Hydroxyethyl)-4-methylthiazole <> ADP + 4-Methyl-5-(2-phosphoethyl)-thiazole
R04448
C15815 + L-Tyrosine + Iminoglycine <> 4-Methyl-5-(2-phosphoethyl)-thiazole
R07465
Hydrogen ion + 4-Methyl-5-(2-phosphoethyl)-thiazole + 2-Methyl-4-amino-5-hydroxymethylpyrimidine diphosphate > Thiamine monophosphate + Pyrophosphate
THI-P-SYN-RXN
Adenosine triphosphate + 5-(2-Hydroxyethyl)-4-methylthiazole > Hydrogen ion + ADP + 4-Methyl-5-(2-phosphoethyl)-thiazole
R04448
THIAZOLSYN3-RXN
2-Methyl-4-amino-5-hydroxymethylpyrimidine diphosphate + 4-Methyl-5-(2-phosphoethyl)-thiazole > Pyrophosphate + Thiamine monophosphate
C15815 + L-Tyrosine + 2-iminoacetate <>4 4-Methyl-5-(2-phosphoethyl)-thiazole
2 2-Methyl-4-amino-5-hydroxymethylpyrimidine diphosphate + 4 4-Methyl-5-(2-phosphoethyl)-thiazole + Hydrogen ion <> Pyrophosphate + Thiamine monophosphate
C15815 + L-Tyrosine + 2-iminoacetate <>4 4-Methyl-5-(2-phosphoethyl)-thiazole