1.0 2011-09-21 00:23:44 UTC 2015-07-21 06:57:29 UTC FDB023043 Thiamine monophosphate Thiamine dihydrogen phosphate ester. The monophosphate ester of thiamine. Synonyms: monophosphothiamine; vitamin B1 monophosphate. -- Pubchem [HMDB] Aneurin-monoorsaeureester Aneurin-monophosphorsaeureester Aneurine monoate Aneurine monophosphate Monofosfotiamina Monooric ester OF thiamine Monoothiamine Monoothiaminum Monophosphoric ester of thiamine Monophosphothiamine Monophosphothiaminum Othiaminum Phosphothiaminum THIAMIN ATE Thiamin dihydrogenate Thiamin dihydrogenphosphate THIAMIN ic acid Thiamin monoate thiamin monophosphate Thiamin phosphate Thiamine ate Thiamine monoate Thiamine monoate dihydrate Thiamine monophosphate Thiamine monophosphate dihydrate Thiamine monophosphic acid thiamine phosphate Tiamina monofosfato TMP C12H17N4O4PS 344.327 344.070812254 3-[(4-amino-2-methylpyrimidin-5-yl)methyl]-5-[2-(hydrogen phosphonooxy)ethyl]-4-methyl-1,3-thiazol-3-ium 3-[(4-amino-2-methylpyrimidin-5-yl)methyl]-5-[2-(hydrogen phosphonooxy)ethyl]-4-methyl-1,3-thiazol-3-ium 495-23-8 CC1=C(CCO[P@](O)([O-])=O)SC=[N+]1CC1=CN=C(C)N=C1N InChI=1S/C12H17N4O4PS/c1-8-11(3-4-20-21(17,18)19)22-7-16(8)6-10-5-14-9(2)15-12(10)13/h5,7H,3-4,6H2,1-2H3,(H3-,13,14,15,17,18,19) HZSAJDVWZRBGIF-UHFFFAOYSA-N belongs to the class of organic compounds known as thiamine phosphates. These are thiamine derivatives in which the hydroxyl group of the ethanol moiety is substituted by a phosphate group. Thiamine phosphates Organic compounds Organoheterocyclic compounds Diazines Pyrimidines and pyrimidine derivatives Aromatic heteromonocyclic compounds 4,5-disubstituted thiazoles Alkyl phosphates Aminopyrimidines and derivatives Azacyclic compounds Heteroaromatic compounds Hydrocarbon derivatives Imidolactams Organic oxides Organic zwitterions Organooxygen compounds Organopnictogen compounds Primary amines 4,5-disubstituted 1,3-thiazole Alkyl phosphate Amine Aminopyrimidine Aromatic heteromonocyclic compound Azacycle Azole Heteroaromatic compound Hydrocarbon derivative Imidolactam Organic nitrogen compound Organic oxide Organic oxygen compound Organic phosphoric acid derivative Organic zwitterion Organonitrogen compound Organooxygen compound Organopnictogen compound Phosphoric acid ester Primary amine Thiamine-phosphate Thiazole thiamine phosphate Solid logp -1.68 ALOGPS logs -3.65 ALOGPS solubility 8.90e-02 g/l ALOGPS logp -5.7 ChemAxon pka_strongest_acidic 1.66 ChemAxon pka_strongest_basic 5.51 ChemAxon iupac 3-[(4-amino-2-methylpyrimidin-5-yl)methyl]-5-[2-(hydrogen phosphonooxy)ethyl]-4-methyl-1,3-thiazol-3-ium ChemAxon average_mass 344.327 ChemAxon mono_mass 344.070812254 ChemAxon smiles CC1=C(CCO[P@](O)([O-])=O)SC=[N+]1CC1=CN=C(C)N=C1N ChemAxon formula C12H17N4O4PS ChemAxon inchi InChI=1S/C12H17N4O4PS/c1-8-11(3-4-20-21(17,18)19)22-7-16(8)6-10-5-14-9(2)15-12(10)13/h5,7H,3-4,6H2,1-2H3,(H3-,13,14,15,17,18,19) ChemAxon inchikey HZSAJDVWZRBGIF-UHFFFAOYSA-N ChemAxon polar_surface_area 125.27 ChemAxon refractivity 83.15 ChemAxon polarizability 31.96 ChemAxon rotatable_bond_count 6 ChemAxon acceptor_count 6 ChemAxon donor_count 2 ChemAxon physiological_charge -1 ChemAxon formal_charge 0 ChemAxon Thiamine Metabolism SMP00076 map00730 Specdb::CMs 3355 Specdb::MsMs 179997 Specdb::MsMs 179998 Specdb::MsMs 179999 Specdb::MsMs 182331 Specdb::MsMs 182332 Specdb::MsMs 182333 Specdb::MsMs 451935 Specdb::NmrOneD 296035 Specdb::NmrOneD 296036 Specdb::NmrOneD 296037 Specdb::NmrOneD 296038 Specdb::NmrOneD 296039 Specdb::NmrOneD 296040 Specdb::NmrOneD 296041 Specdb::NmrOneD 296042 Specdb::NmrOneD 296043 Specdb::NmrOneD 296044 Specdb::NmrOneD 296045 Specdb::NmrOneD 296046 Specdb::NmrOneD 296047 Specdb::NmrOneD 296048 Specdb::NmrOneD 296049 Specdb::NmrOneD 296050 Specdb::NmrOneD 296051 Specdb::NmrOneD 296052 Specdb::NmrOneD 296053 Specdb::NmrOneD 296054 HMDB02666 9533 #<Reference:0x000055ce334862a8> #<Reference:0x000055ce334860f0> #<Reference:0x000055ce33485f38> #<Reference:0x000055ce33485d80> #<Reference:0x000055ce33485bc8> #<Reference:0x000055ce33485a10> Anatidae Type 1 specific Anatidae 8830 Beefalo Type 1 specific Bos taurus X Bison bison 297284 Bison Type 1 specific Bison bison 9901 Buffalo Type 1 specific Bubalus bubalis 89462 Cattle (Beef, Veal) Type 1 specific Bos taurus 9913 Chicken Type 1 specific Gallus gallus 9031 Columbidae (Dove, Pigeon) Type 1 specific Columbidae 8930 Deer Type 1 specific Cervidae 9850 Domestic goat Type 1 specific Capra aegagrus hircus 9925 Domestic pig Type 1 specific Sus scrofa domestica 9825 Elk Type 1 specific Cervus canadensis 1574408 Emu Type 1 specific Dromaius novaehollandiae 8790 European rabbit Type 1 specific Oryctolagus 9984 Greylag goose Type 1 specific Anser anser 8843 Guinea hen Type 1 specific Numida meleagris 8996 Horse Type 1 specific Equus caballus 9796 Mallard duck Type 1 specific Anas platyrhynchos 8839 Mountain hare Type 1 specific Lepus timidus 62621 Mule deer Type 1 specific Odocoileus 9871 Ostrich Type 1 specific Struthio camelus 8801 Pheasant Type 1 specific Phasianus colchicus 9054 Quail Type 1 specific Phasianidae 9005 Rabbit Type 1 specific Leporidae 9979 Rock ptarmigan Type 1 specific Lagopus muta 64668 Sheep (Mutton, Lamb) Type 1 specific Ovis aries 9940 Squab Type 1 specific Columba 8931 Turkey Type 1 specific Meleagris gallopavo 9103 Velvet duck Type 1 specific Melanitta fusca 371864 Wild boar Type 1 specific Sus scrofa 9823 14 kDa phosphohistidine phosphatase Q9NRX4 PHPT1 Cancer-related nucleoside-triphosphatase Q9BSD7 NTPCR