1.0 2011-09-21 01:47:01 UTC 2015-07-21 06:59:34 UTC FDB028900 Molybdenum cofactor (sulfide) Molybdenum cofactor reacts wtih L-cysteine to produce molybdenum cofactor (sulfide), L-alanine, and H2O. Molybdenum cofactor sulphurase catalyzes the reaction. [HMDB] moco (sulfide) C10H12MoN5O7PS3 537.34 538.869054191 ({5-amino-7,13-dioxo-13-sulfanylidene-17-oxa-12,14-dithia-2,4,6,9-tetraaza-13-molybdatetracyclo[8.7.0.0³,⁸.0¹¹,¹⁵]heptadeca-3(8),4,11(15)-trien-16-yl}methoxy)phosphonic acid {5-amino-7,13-dioxo-13-sulfanylidene-17-oxa-12,14-dithia-2,4,6,9-tetraaza-13-molybdatetracyclo[8.7.0.0³,⁸.0¹¹,¹⁵]heptadeca-3(8),4,11(15)-trien-16-yl}methoxyphosphonic acid NC1=NC2=C(NC3C(N2)OC(COP(O)(O)=O)C2=C3S[Mo](=O)(=S)S2)C(=O)N1 InChI=1S/C10H14N5O6PS2.Mo.O.S/c11-10-14-7-4(8(16)15-10)12-3-6(24)5(23)2(21-9(3)13-7)1-20-22(17,18)19;;;/h2-3,9,12,23-24H,1H2,(H2,17,18,19)(H4,11,13,14,15,16);;;/q;+2;;/p-2 QNGJROMMAHOOFQ-UHFFFAOYSA-L belongs to the class of organic compounds known as molybdopterins. These are cofactors or analogs thereof, with a structure based on a furan ring fused to a pterin. In addition, the pyran ring features two thiolates, which serve as ligands in molybdo- and tungstoenzymes. In some cases, the alkyl phosphate group is replaced by an alkyl diphosphate nucleotide. Molybdopterins Organic compounds Organoheterocyclic compounds Pteridines and derivatives Pterins and derivatives Aromatic heteropolycyclic compounds Aminopyrimidines and derivatives Azacyclic compounds Heteroaromatic compounds Hydrocarbon derivatives Monoalkyl phosphates Organic oxides Organic transition metal salts Organic zwitterions Organooxygen compounds Organopnictogen compounds Organosulfur compounds Oxacyclic compounds Primary amines Pyranopterins and derivatives Pyrans Pyrimidones Secondary alkylarylamines Vinylogous amides Alkyl phosphate Amine Aminopyrimidine Aromatic heteropolycyclic compound Azacycle Heteroaromatic compound Hydrocarbon derivative Molybdopterin Monoalkyl phosphate Organic nitrogen compound Organic oxide Organic oxygen compound Organic phosphoric acid derivative Organic salt Organic transition metal salt Organic zwitterion Organonitrogen compound Organooxygen compound Organopnictogen compound Organosulfur compound Oxacycle Phosphoric acid ester Primary amine Pyran Pyranopterin Pyrimidine Pyrimidone Secondary aliphatic/aromatic amine Secondary amine Vinylogous amide Solid logp -0.12 ALOGPS logs -1.78 ALOGPS solubility 8.93e+00 g/l ALOGPS logp -1.5 ChemAxon pka_strongest_acidic 1.2 ChemAxon pka_strongest_basic 3.88 ChemAxon iupac ({5-amino-7,13-dioxo-13-sulfanylidene-17-oxa-12,14-dithia-2,4,6,9-tetraaza-13-molybdatetracyclo[8.7.0.0³,⁸.0¹¹,¹⁵]heptadeca-3(8),4,11(15)-trien-16-yl}methoxy)phosphonic acid ChemAxon average_mass 537.34 ChemAxon mono_mass 538.869054191 ChemAxon smiles NC1=NC2=C(NC3C(N2)OC(COP(O)(O)=O)C2=C3S[Mo](=O)(=S)S2)C(=O)N1 ChemAxon formula C10H12MoN5O7PS3 ChemAxon inchi InChI=1S/C10H14N5O6PS2.Mo.O.S/c11-10-14-7-4(8(16)15-10)12-3-6(24)5(23)2(21-9(3)13-7)1-20-22(17,18)19;;;/h2-3,9,12,23-24H,1H2,(H2,17,18,19)(H4,11,13,14,15,16);;;/q;+2;;/p-2 ChemAxon inchikey QNGJROMMAHOOFQ-UHFFFAOYSA-L ChemAxon polar_surface_area 184.6 ChemAxon refractivity 108.04 ChemAxon polarizability 41.03 ChemAxon rotatable_bond_count 3 ChemAxon acceptor_count 10 ChemAxon donor_count 6 ChemAxon physiological_charge -2 ChemAxon formal_charge 0 ChemAxon HMDB12261