Record Information
Version1.0
Creation date2015-05-07 21:28:39 UTC
Update date2019-11-26 03:22:14 UTC
Primary IDFDB031268
Secondary Accession NumbersNot Available
Chemical Information
FooDB Nameα-D-mannose 1-phosphate
Descriptionα-d-mannose 1-phosphate is a member of the class of compounds known as monosaccharide phosphates. Monosaccharide phosphates are monosaccharides comprising a phosphated group linked to the carbohydrate unit. α-d-mannose 1-phosphate is soluble (in water) and a moderately acidic compound (based on its pKa). α-d-mannose 1-phosphate can be found in a number of food items such as lettuce, beech nut, red beetroot, and japanese pumpkin, which makes α-d-mannose 1-phosphate a potential biomarker for the consumption of these food products.
CAS NumberNot Available
Structure
Thumb
Synonyms
SynonymSource
1-O-Phosphono-alpha-D-mannopyranoseChEBI
alpha-D-Mannose 1-phosphateKegg
1-O-Phosphono-a-D-mannopyranoseGenerator
1-O-Phosphono-α-D-mannopyranoseGenerator
a-D-Mannose 1-phosphateGenerator
a-D-Mannose 1-phosphoric acidGenerator
alpha-D-Mannose 1-phosphoric acidGenerator
Α-D-mannose 1-phosphateGenerator
Α-D-mannose 1-phosphoric acidGenerator
D-Mannose 1-phosphoric acidGenerator
Mannose phosphateHMDB
Mannosyl phosphateHMDB
alpha-D-Mannopyranosyl phosphateHMDB
Α-D-mannopyranosyl phosphateHMDB
D-Mannose 1-phosphateHMDB
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
Polarizability20.79 ųChemAxon
Number of Rings1ChemAxon
BioavailabilityYesChemAxon
Rule of FiveNoChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Chemical FormulaC6H13O9P
IUPAC name{[(2R,3S,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 stateNot Available
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-MS, 6 TMS, GC-MS Spectrumsplash10-014i-1893000000-0ec9e139257029be0d07Spectrum
GC-MS, non-derivatized, GC-MS Spectrumsplash10-014i-1893000000-0ec9e139257029be0d07Spectrum
Predicted GC-MS, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positivesplash10-0002-9110000000-ee60e23a7f8053dae6d3Spectrum
Predicted GC-MS, non-derivatized, Predicted GC-MS Spectrum - 70eV, PositiveNot AvailableSpectrum
MS/MS
TypeDescriptionSplash KeyView
MS/MSLC-MS/MS Spectrum - LC-ESI-QQ 10V, negativesplash10-0a4i-0090000000-2e5875c3e22b2e3a71a1Spectrum
MS/MSLC-MS/MS Spectrum - LC-ESI-QQ 20V, negativesplash10-052b-9040000000-89ecbcd295c6d0384f71Spectrum
MS/MSLC-MS/MS Spectrum - LC-ESI-QQ 30V, negativesplash10-002b-9000000000-14994c7e3eb1e8740c0cSpectrum
MS/MSLC-MS/MS Spectrum - LC-ESI-QQ 40V, negativesplash10-004j-9000000000-d9caf3d442b3d1049cb7Spectrum
MS/MSLC-MS/MS Spectrum - LC-ESI-QQ 50V, negativesplash10-004i-9000000000-d811f3fa31d259632f06Spectrum
MS/MSLC-MS/MS Spectrum - LC-ESI-QTOF 32V, negativesplash10-002b-9010000000-8a25a18fb090da386513Spectrum
MS/MSLC-MS/MS Spectrum - Orbitrap 5V, negativesplash10-014i-0000090000-6be9a8a818482ea3cdc0Spectrum
MS/MSLC-MS/MS Spectrum - Orbitrap 7V, negativesplash10-066r-0080090000-079a2526bc0a82c74128Spectrum
MS/MSLC-MS/MS Spectrum - Orbitrap 10V, negativesplash10-0a4i-0090010000-67955d75fc73e364bf18Spectrum
MS/MSLC-MS/MS Spectrum - Orbitrap 13V, negativesplash10-0a4i-0090000000-95f1d24de8e759cab1f5Spectrum
MS/MSLC-MS/MS Spectrum - Orbitrap 17V, negativesplash10-0a4i-4090000000-d83cbd491021191292e0Spectrum
MS/MSLC-MS/MS Spectrum - Orbitrap 21V, negativesplash10-052b-9040000000-0f0c04a19b0af9146da8Spectrum
MS/MSLC-MS/MS Spectrum - Orbitrap 25V, negativesplash10-0002-9010000000-c9bc8b9da20017c781abSpectrum
MS/MSLC-MS/MS Spectrum - Orbitrap 29V, negativesplash10-002b-9000000000-227ba0ed92621a8da230Spectrum
MS/MSLC-MS/MS Spectrum - Orbitrap 34V, negativesplash10-004j-9000000000-e52ce7e33a84536729c5Spectrum
MS/MSLC-MS/MS Spectrum - Orbitrap 40V, negativesplash10-004j-9000000000-90073d80126ab47a6be6Spectrum
MS/MSLC-MS/MS Spectrum - Orbitrap 48V, negativesplash10-004i-9000000000-ee9b279cec8affdff472Spectrum
MS/MSLC-MS/MS Spectrum - n/a 18V, negativesplash10-0a4i-0092300000-ec5386566d535bcfb5c4Spectrum
MS/MSLC-MS/MS Spectrum - Orbitrap 3V, negativesplash10-0a4i-0090000000-487f81588e1cfed3c7c3Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0002-9240000000-0a7885872856fe43526bSpectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0002-9240000000-b437590c213fb263989dSpectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0532-9100000000-97504a02d14244b901cbSpectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-0a6r-9360000000-98c3aee1d36863dc12abSpectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-004i-9110000000-92ad15ffc9eae3eed039Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-004i-9000000000-dfc211275bafe42581aeSpectrum
NMRNot Available
ChemSpider IDNot Available
ChEMBL IDNot Available
KEGG Compound IDNot Available
Pubchem Compound IDNot Available
Pubchem Substance IDNot Available
ChEBI IDNot Available
Phenol-Explorer IDNot Available
DrugBank IDNot Available
HMDB IDNot Available
CRC / DFC (Dictionary of Food Compounds) IDNot Available
EAFUS IDNot Available
Dr. Duke IDNot Available
BIGG IDNot Available
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
EnzymesNot Available
PathwaysNot Available
MetabolismNot Available
BiosynthesisNot Available
Organoleptic Properties
FlavoursNot Available
Files
MSDSNot Available
References
Synthesis ReferenceNot Available
General ReferenceNot Available
Content Reference