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Showing Compound D-Glucose 1-dihydrogen phosphate (FDB021830)

Record Information
Version1.0
Creation date2011-04-11 17:28:12 UTC
Update date2019-11-26 03:20:55 UTC
Primary IDFDB021830
Secondary Accession NumbersNot Available
Chemical Information
FooDB NameD-Glucose 1-dihydrogen phosphate
Descriptionα-D-Glucose 1-phosphate, also known as alpha-D-glucose-1-phosphate or cori ester, belongs to the class of organic compounds known as monosaccharide phosphates. These are monosaccharides comprising a phosphated group linked to the carbohydrate unit. α-D-Glucose 1-phosphate is an extremely weak basic (essentially neutral) compound (based on its pKa). α-D-Glucose 1-phosphate exists in both E. coli (prokaryote) and yeast (eukaryote). α-D-Glucose 1-phosphate has been detected, but not quantified in, carrots. This could make α-D-glucose 1-phosphate a potential biomarker for the consumption of these foods.
CAS Number59-56-3
Structure
Thumb
MOLSDF3D-SDFPDBSMILESInChI View 3D Structure
Synonyms
SynonymSource
1-O-Phosphono-alpha-D-glucopyranoseChEBI
alpha-D-Glucopyranosyl phosphateChEBI
alpha-D-Glucose-1-phosphateChEBI
Cori esterChEBI, KEGG
D-Glucose 1-phosphateChEBI
D-Glucose alpha-1-phosphateChEBI, KEGG
1-O-Phosphono-a-D-glucopyranoseGenerator
1-O-Phosphono-α-D-glucopyranoseGenerator
Glucose 1-phosphoric acidGenerator
a-D-Glucopyranosyl phosphateGenerator
a-D-Glucopyranosyl phosphoric acidGenerator
alpha-D-Glucopyranosyl phosphoric acidGenerator
α-D-Glucopyranosyl phosphateGenerator
α-D-Glucopyranosyl phosphoric acidGenerator
a-D-Glucose-1-phosphateGenerator
a-D-Glucose-1-phosphoric acidGenerator
alpha-D-Glucose-1-phosphoric acidGenerator
α-D-Glucose-1-phosphateGenerator
α-D-Glucose-1-phosphoric acidGenerator
D-Glucose 1-phosphoric acidGenerator
D-Glucose a-1-phosphateGenerator
D-Glucose a-1-phosphoric acidGenerator
D-Glucose alpha-1-phosphoric acidGenerator
D-Glucose α-1-phosphateGenerator
D-Glucose α-1-phosphoric acidGenerator
alpha-Glucose-1-phosphateMeSH
alpha-D-Glucose 1-phosphateKEGG
a-D-Glucose 1-phosphateGenerator
a-D-Glucose 1-phosphoric acidGenerator
alpha-D-Glucose 1-phosphoric acidGenerator
α-D-Glucose 1-phosphoric acidGenerator
Glucose-1-phosphateMeSH
Glucose 1-phosphateHMDB
Glucose monophosphateHMDB
α-D-Glucose 1-phosphateHMDB
1-O-ONO-D-GlucopyranoseChEBI
a-D-Glucopyranosyl ateHMDB
a-D-Glucose 1-ateHMDB
alpha-D-Glucopyranosyl ateHMDB
alpha-D-Glucose 1-ateHMDB
alpha-D-Glucose-1-ateHMDB
alpha-delta-Glucopyranosyl ateHMDB
alpha-delta-Glucose 1-ateHMDB
alpha-delta-Glucose-1-ateHMDB
D-Glucopyranose 1-ateHMDB
D-Glucose 1-ateChEBI
D-Glucose 1-ic acidGenerator
D-Glucose-1-ateHMDB
D-Glucose-1-PHMDB
D-Glucose-1-phosphatemanual
delta-Glucopyranose 1-ateHMDB
delta-Glucose 1-ateHMDB
delta-Glucose-1-ateHMDB
delta-Glucose-1-PHMDB
Glc-1-PChEBI
Glucose 1-ateHMDB
Glucose monoateHMDB
Glucose-1-ateHMDB
Glucose-1PHMDB
Predicted Properties
PropertyValueSource
Water Solubility32.3 g/LALOGPS
logP-2ALOGPS
logP-3.1ChemAxon
logS-0.91ALOGPS
pKa (Strongest Acidic)1.16ChemAxon
pKa (Strongest Basic)-3ChemAxon
Physiological Charge-2ChemAxon
Hydrogen Acceptor Count8ChemAxon
Hydrogen Donor Count6ChemAxon
Polar Surface Area156.91 ŲChemAxon
Rotatable Bond Count3ChemAxon
Refractivity46.8 m³·mol⁻¹ChemAxon
Polarizability20.72 ųChemAxon
Number of Rings1ChemAxon
BioavailabilityYesChemAxon
Rule of FiveNoChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Chemical FormulaC6H13O9P
IUPAC name{[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}phosphonic acid
InChI IdentifierInChI=1S/C6H13O9P/c7-1-2-3(8)4(9)5(10)6(14-2)15-16(11,12)13/h2-10H,1H2,(H2,11,12,13)
InChI KeyHXXFSFRBOHSIMQ-UHFFFAOYSA-N
Isomeric SMILESOCC1OC(OP(O)(O)=O)C(O)C(O)C1O
Average Molecular Weight260.1358
Monoisotopic Molecular Weight260.029718526
Classification
Description Belongs to the class of organic compounds known as monosaccharide phosphates. These are monosaccharides comprising a phosphated group linked to the carbohydrate unit.
KingdomOrganic compounds
Super ClassOrganic oxygen compounds
ClassOrganooxygen compounds
Sub ClassCarbohydrates and carbohydrate conjugates
Direct ParentMonosaccharide phosphates
Alternative Parents
Substituents
  • Hexose monosaccharide
  • Monosaccharide phosphate
  • Monoalkyl phosphate
  • Organic phosphoric acid derivative
  • Oxane
  • Alkyl phosphate
  • Phosphoric acid ester
  • Secondary alcohol
  • Oxacycle
  • Organoheterocyclic compound
  • Polyol
  • Alcohol
  • Hydrocarbon derivative
  • Primary alcohol
  • Organic oxide
  • Aliphatic heteromonocyclic compound
Molecular FrameworkAliphatic heteromonocyclic compounds
External Descriptors
Ontology
OntologyNo ontology term
Physico-Chemical Properties - Experimental
Physico-Chemical Properties - Experimental
PropertyValueReference
Physical stateSolid
Physical DescriptionNot Available
Mass CompositionNot Available
Melting PointNot Available
Boiling PointNot Available
Experimental Water SolubilityNot Available
Experimental logPNot Available
Experimental pKaNot Available
Isoelectric pointNot Available
ChargeNot Available
Optical RotationNot Available
Spectroscopic UV DataNot Available
DensityNot Available
Refractive IndexNot Available
Spectra
Spectra
EI-MS/GC-MS
TypeDescriptionSplash KeyView
GC-MSα-D-glucose 1-phosphate, non-derivatized, GC-MS Spectrumsplash10-014i-0890000000-cb800147fb5e99a510e7Spectrum
Predicted GC-MSα-D-glucose 1-phosphate, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positivesplash10-0002-9110000000-ee60e23a7f8053dae6d3Spectrum
Predicted GC-MSα-D-glucose 1-phosphate, non-derivatized, Predicted GC-MS Spectrum - 70eV, PositiveNot AvailableSpectrum
MS/MS
TypeDescriptionSplash KeyView
MS/MSLC-MS/MS Spectrum - LC-ESI-QQ , negativesplash10-0a4i-0090000000-2a3b56296e3be19cb31e2017-09-14View Spectrum
MS/MSLC-MS/MS Spectrum - LC-ESI-QQ , negativesplash10-0a4i-5190000000-fdc51a7b0fd975e566502017-09-14View Spectrum
MS/MSLC-MS/MS Spectrum - LC-ESI-QQ , negativesplash10-004i-9000000000-69de35d5ce68722528692017-09-14View Spectrum
MS/MSLC-MS/MS Spectrum - LC-ESI-QQ , negativesplash10-004i-9000000000-9963fa05cb28ee4e97502017-09-14View Spectrum
MS/MSLC-MS/MS Spectrum - LC-ESI-QQ , negativesplash10-004i-9000000000-817af0fa07de830dfcf82017-09-14View Spectrum
MS/MSLC-MS/MS Spectrum - LC-ESI-QQ , negativesplash10-0a4i-0090000000-2322457ec511bd92510d2017-09-14View Spectrum
MS/MSLC-MS/MS Spectrum - LC-ESI-QQ , negativesplash10-0a4i-5090000000-d986f523677b1a7addcd2017-09-14View Spectrum
MS/MSLC-MS/MS Spectrum - LC-ESI-QQ , negativesplash10-004i-9000000000-ce71459726865b116c972017-09-14View Spectrum
MS/MSLC-MS/MS Spectrum - LC-ESI-QQ , negativesplash10-004i-9000000000-41baf1958afa8e1bca492017-09-14View Spectrum
MS/MSLC-MS/MS Spectrum - LC-ESI-QQ , negativesplash10-004i-9000000000-bfea8e3efab209c2697e2017-09-14View Spectrum
MS/MSLC-MS/MS Spectrum - LC-ESI-ITFT , negativesplash10-0006-1090000000-8e32630bfab3f0ed61782017-09-14View Spectrum
MS/MSLC-MS/MS Spectrum - LC-ESI-ITFT , negativesplash10-0a4i-0090000000-0c85f2f24f79558bd95e2017-09-14View Spectrum
MS/MSLC-MS/MS Spectrum - LC-ESI-QTOF , negativesplash10-004i-9030000000-cc7fbcb760461482d91a2017-09-14View Spectrum
MS/MSLC-MS/MS Spectrum - 35V, Positivesplash10-0002-9100000000-41a1f7e48ed2619c083c2021-09-20View Spectrum
MS/MSLC-MS/MS Spectrum - 35V, Positivesplash10-0002-9100000000-7c0c1db3eeeec90afc602021-09-20View Spectrum
MS/MSLC-MS/MS Spectrum - 35V, Positivesplash10-0002-9000000000-1f32b398f51ac98aaa872021-09-20View Spectrum
MS/MSLC-MS/MS Spectrum - 20V, Positivesplash10-0002-9000000000-2785b12981c99944620a2021-09-20View Spectrum
MS/MSLC-MS/MS Spectrum - 35V, Negativesplash10-004i-9000000000-abfc53ea34b8f04f9f652021-09-20View Spectrum
MS/MSLC-MS/MS Spectrum - 10V, Positivesplash10-0002-9200000000-1e94374a7c4c5c6c58ea2021-09-20View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0002-9240000000-0a7885872856fe43526b2016-09-12View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0002-9240000000-b437590c213fb263989d2016-09-12View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0532-9100000000-97504a02d14244b901cb2016-09-12View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-0a6r-9360000000-98c3aee1d36863dc12ab2016-09-12View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-004i-9110000000-92ad15ffc9eae3eed0392016-09-12View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-004i-9000000000-dfc211275bafe42581ae2016-09-12View Spectrum
NMR
TypeDescriptionView
1D NMR1H NMR Spectrum (1D, D2O, experimental)Spectrum
1D NMR13C NMR Spectrum (1D, D2O, experimental)Spectrum
1D NMR13C NMR Spectrum (1D, 100 MHz, H2O, predicted)Spectrum
1D NMR1H NMR Spectrum (1D, 100 MHz, H2O, predicted)Spectrum
1D NMR13C NMR Spectrum (1D, 1000 MHz, H2O, predicted)Spectrum
1D NMR1H NMR Spectrum (1D, 1000 MHz, H2O, predicted)Spectrum
1D NMR13C NMR Spectrum (1D, 200 MHz, H2O, predicted)Spectrum
1D NMR1H NMR Spectrum (1D, 200 MHz, H2O, predicted)Spectrum
1D NMR13C NMR Spectrum (1D, 300 MHz, H2O, predicted)Spectrum
1D NMR1H NMR Spectrum (1D, 300 MHz, H2O, predicted)Spectrum
1D NMR13C NMR Spectrum (1D, 400 MHz, H2O, predicted)Spectrum
1D NMR1H NMR Spectrum (1D, 400 MHz, H2O, predicted)Spectrum
1D NMR13C NMR Spectrum (1D, 500 MHz, H2O, predicted)Spectrum
1D NMR1H NMR Spectrum (1D, 500 MHz, H2O, predicted)Spectrum
1D NMR13C NMR Spectrum (1D, 600 MHz, H2O, predicted)Spectrum
1D NMR1H NMR Spectrum (1D, 600 MHz, H2O, predicted)Spectrum
1D NMR13C NMR Spectrum (1D, 700 MHz, H2O, predicted)Spectrum
1D NMR1H NMR Spectrum (1D, 700 MHz, H2O, predicted)Spectrum
1D NMR13C NMR Spectrum (1D, 800 MHz, H2O, predicted)Spectrum
1D NMR1H NMR Spectrum (1D, 800 MHz, H2O, predicted)Spectrum
1D NMR13C NMR Spectrum (1D, 900 MHz, H2O, predicted)Spectrum
1D NMR1H NMR Spectrum (1D, 900 MHz, H2O, predicted)Spectrum
2D NMR[1H, 1H]-TOCSY. Unexported temporarily by An Chi on Oct 15, 2021 until json or nmrML file is generated. 2D NMR Spectrum (experimental)Spectrum
2D NMR[1H, 13C]-HSQC NMR Spectrum (2D, 600 MHz, H2O, experimental)Spectrum
ChemSpider ID388311
ChEMBL IDNot Available
KEGG Compound IDC00103
Pubchem Compound ID439165
Pubchem Substance IDNot Available
ChEBI IDNot Available
Phenol-Explorer IDNot Available
DrugBank IDNot Available
HMDB IDHMDB01586
CRC / DFC (Dictionary of Food Compounds) IDBVD87-T:BVD88-U
EAFUS IDNot Available
Dr. Duke IDNot Available
BIGG ID33865
KNApSAcK IDNot Available
HET IDNot Available
Food Biomarker OntologyNot Available
VMH IDNot Available
Flavornet IDNot Available
GoodScent IDNot Available
SuperScent IDNot Available
Wikipedia IDNot Available
Phenol-Explorer Metabolite IDNot Available
Duplicate IDSNot Available
Old DFC IDSNot Available
Associated Foods
FoodContent Range AverageReference
FoodReference
Biological Effects and Interactions
Health Effects / BioactivitiesNot Available
Enzymes
NameGene NameUniProt ID
Glycogen phosphorylase, liver formPYGLP06737
Glycogen phosphorylase, muscle formPYGMP11217
Glycogen phosphorylase, brain formPYGBP11216
GlucosylceramidaseGBAP04062
UTP--glucose-1-phosphate uridylyltransferaseUGP2Q16851
Glucose 1,6-bisphosphate synthasePGM2L1Q6PCE3
Pathways
NameSMPDB LinkKEGG Link
Galactose MetabolismSMP00043 map00052
GluconeogenesisSMP00128 map00010
GlycolysisSMP00040 map00010
Lactose SynthesisSMP00444 Not Available
Nucleotide Sugars MetabolismSMP00010 map00520
Starch and Sucrose MetabolismSMP00058 map00500
MetabolismNot Available
BiosynthesisNot Available
Organoleptic Properties
FlavoursNot Available
Files
MSDSshow
References
Synthesis ReferenceNot Available
General ReferenceNot Available
Content Reference