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Record Information
Version	2.0
Creation Date	2015-06-08 15:27:29 -0600
Update Date	2015-09-14 16:46:24 -0600
Secondary Accession Numbers	ECMDB23869
Identification
Name:	alpha-D-Aldose 1-phosphate
Description	In E. coli, alpha-D-Aldose 1-phosphate is involved in several reactions. ADP-sugar pyrophosphatase catalyzes the reaction an ADP-sugar + H2O → AMP + an alpha-D-aldose 1-phosphate; UDP-sugar pyrophosphorylase catalyzes the reaction an alpha-D-aldose 1-phosphate + a nucleoside diphosphate + H+ = a nucleotide diphosphate-aldose + phosphate; The reaction a UDP-sugar[periplasmic space] + H2O[periplasmic space] → UMP[periplasmic space] + an alpha-D-aldose 1-phosphate[periplasmic space] + 2 H+[periplasmic space] is catalyzed by UDP-sugar hydrolase (BioCyc compound class: Alpha-D-aldose-1-phosphates).
Structure	MOLSDFPDBSMILESInChI × Structure for #<Compound:0x5846a610> Close
Synonyms:	a-D-Aldose 1-phosphate a-D-Aldose 1-phosphoric acid alpha-D-Aldose 1-phosphoric acid Renillluciferin α-D-Aldose 1-phosphate α-D-Aldose 1-phosphoric acid
Chemical Formula:	C26H21N3O2
Weight:	Average: 407.473 Monoisotopic: 407.163376928
InChI Key:	KAEGGIFPLJZUOZ-UHFFFAOYSA-N
InChI:	InChI=1S/C26H21N3O2/c30-21-13-11-20(12-14-21)24-17-29-25(22(27-24)15-18-7-3-1-4-8-18)28-23(26(29)31)16-19-9-5-2-6-10-19/h1-14,17,27,30H,15-16H2
CAS number:	Not Available
IUPAC Name:	2,8-dibenzyl-6-(4-hydroxyphenyl)-3H,7H-imidazo[1,2-a]pyrazin-3-one
Traditional IUPAC Name:	renilla luciferin
SMILES:	OC1=CC=C(C=C1)C1=CN2C(=O)C(CC3=CC=CC=C3)=NC2=C(CC2=CC=CC=C2)N1
Chemical Taxonomy
Description	belongs to the class of organic compounds known as imidazopyrazines. These are organic heteropolycyclic compounds containing a pyrazine ring fused to an imidazole ring. These also include hydrogenated derivatives of the imidazopyrazine moiety. Imidazole is 5-membered ring consisting of three carbon atoms, and two nitrogen centers at the 1- and 3-positions. Pyrazine is a 6-membered ring consisting of six carbon atoms and two nitrogen centers at ring positions 1 and 4.
Kingdom	Organic compounds
Super Class	Organoheterocyclic compounds
Class	Imidazopyrazines
Sub Class	Not Available
Direct Parent	Imidazopyrazines
Alternative Parents	1-hydroxy-2-unsubstituted benzenoids Pyrazines N-substituted imidazoles Benzene and substituted derivatives Heteroaromatic compounds Lactams Azacyclic compounds Organopnictogen compounds Organooxygen compounds Organonitrogen compounds Organic oxides Hydrocarbon derivatives
Substituents	Imidazopyrazine Phenol 1-hydroxy-2-unsubstituted benzenoid Monocyclic benzene moiety N-substituted imidazole Pyrazine Benzenoid Imidazole Azole Heteroaromatic compound Lactam Azacycle Organic oxygen compound Organic nitrogen compound Organooxygen compound Organonitrogen compound Hydrocarbon derivative Organic oxide Organopnictogen compound Aromatic heteropolycyclic compound
Molecular Framework	Aromatic heteropolycyclic compounds
External Descriptors	phenols (CHEBI:16531 ) imidazopyrazine (CHEBI:16531 ) a luciferin (RENILLA-LUCIFERIN )
Physical Properties
State:	Not Available
Charge:	0
Melting point:	Not Available
Experimental Properties:	Property Value Source
Predicted Properties	Property Value Source Water Solubility 0.0091 g/L ALOGPS logP 4.29 ALOGPS logP 4.7 ChemAxon logS -4.7 ALOGPS pKa (Strongest Acidic) 9.45 ChemAxon pKa (Strongest Basic) -0.13 ChemAxon Physiological Charge 0 ChemAxon Hydrogen Acceptor Count 4 ChemAxon Hydrogen Donor Count 2 ChemAxon Polar Surface Area 64.93 Ų ChemAxon Rotatable Bond Count 5 ChemAxon Refractivity 131.91 m³·mol⁻¹ ChemAxon Polarizability 44.42 ų ChemAxon Number of Rings 5 ChemAxon Bioavailability 1 ChemAxon Rule of Five Yes ChemAxon Ghose Filter Yes ChemAxon Veber's Rule Yes ChemAxon MDDR-like Rule Yes ChemAxon
Biological Properties
Cellular Locations:	Membrane
Reactions:	UDP-sugar + Water <> Uridine 5'-monophosphate + alpha-D-Aldose 1-phosphate
SMPDB Pathways:	Pyrimidine metabolism PW000942
KEGG Pathways:	Nicotinate and nicotinamide metabolism ec00760 Purine metabolism ec00230 Pyrimidine metabolism ec00240
EcoCyc Pathways:	Not Available
Concentrations
	Not Available
Spectra
Spectra:	Spectrum Type Description Splash Key Predicted GC-MS Predicted GC-MS Spectrum - GC-MS (TMS_1_2) - 70eV, Positive Not Available View in JSpectraViewer Predicted LC-MS/MS Predicted LC-MS/MS Spectrum - 10V, Positive splash10-0a4i-0001900000-75140f18ad9d567cb576 View in MoNA Predicted LC-MS/MS Predicted LC-MS/MS Spectrum - 20V, Positive splash10-0a4i-2106900000-f986cc167eab6c4da94b View in MoNA Predicted LC-MS/MS Predicted LC-MS/MS Spectrum - 40V, Positive splash10-00kf-9871000000-dcb71e85d36f60e5894a View in MoNA Predicted LC-MS/MS Predicted LC-MS/MS Spectrum - 10V, Negative splash10-0a4i-0012900000-a3de6c92464d69f43ddb View in MoNA Predicted LC-MS/MS Predicted LC-MS/MS Spectrum - 20V, Negative splash10-066r-1019500000-400e59482d92d2965f58 View in MoNA Predicted LC-MS/MS Predicted LC-MS/MS Spectrum - 40V, Negative splash10-002o-9464000000-38e0d23cf63957dd170c View in MoNA MS Mass Spectrum (Electron Ionization) Not Available View in JSpectraViewer
References
References:	Not Available
Synthesis Reference:	Not Available
Material Safety Data Sheet (MSDS)	Not Available
Links
External Links:	Resource Link CHEBI ID 16531 HMDB ID Not Available Pubchem Compound ID 2762722 Kegg ID C00991 ChemSpider ID Not Available Wikipedia ID Not Available BioCyc ID Not Available