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Showing Compound Mannitol 1-phosphate (FDB022673)

Record Information
Version1.0
Creation date2011-09-21 00:17:45 UTC
Update date2020-09-17 15:38:58 UTC
Primary IDFDB022673
Secondary Accession Numbers
  • FDB030993
Chemical Information
FooDB NameMannitol 1-phosphate
DescriptionMannitol 1-phosphate belongs to the class of organic compounds known as monosaccharide phosphates. These are monosaccharides comprising a phosphated group linked to the carbohydrate unit. Mannitol 1-phosphate is an extremely weak basic (essentially neutral) compound (based on its pKa). An alditol 1-phosphate that is the 1-O-phospho derivative of mannitol with D-configuration. Mannitol 1-phosphate exists in all living organisms, ranging from bacteria to humans. Outside of the human body, Mannitol 1-phosphate has been detected, but not quantified in, several different foods, such as quinces, common grapes, root vegetables, groundcherries, and plains prickly pears. This could make mannitol 1-phosphate a potential biomarker for the consumption of these foods.
CAS Number15806-48-1
Structure
Thumb
MOLSDFPDBSMILESInChI
Synonyms
Predicted Properties
PropertyValueSource
Water Solubility26.6 g/LALOGPS
logP-2.3ALOGPS
logP-3.9ChemAxon
logS-0.99ALOGPS
pKa (Strongest Acidic)1.49ChemAxon
pKa (Strongest Basic)-3ChemAxon
Physiological Charge-2ChemAxon
Hydrogen Acceptor Count8ChemAxon
Hydrogen Donor Count7ChemAxon
Polar Surface Area167.91 ŲChemAxon
Rotatable Bond Count7ChemAxon
Refractivity49.28 m³·mol⁻¹ChemAxon
Polarizability21.53 ųChemAxon
Number of Rings0ChemAxon
BioavailabilityYesChemAxon
Rule of FiveNoChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Chemical FormulaC6H15O9P
IUPAC name{[(2R,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]oxy}phosphonic acid
InChI IdentifierInChI=1S/C6H15O9P/c7-1-3(8)5(10)6(11)4(9)2-15-16(12,13)14/h3-11H,1-2H2,(H2,12,13,14)/t3-,4-,5-,6-/m1/s1
InChI KeyGACTWZZMVMUKNG-KVTDHHQDSA-N
Isomeric SMILESOC[C@@H](O)[C@@H](O)[C@H](O)[C@H](O)COP(O)(O)=O
Average Molecular Weight262.1517
Monoisotopic Molecular Weight262.04536859
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
  • Monosaccharide phosphate
  • Monoalkyl phosphate
  • Alkyl phosphate
  • Phosphoric acid ester
  • Organic phosphoric acid derivative
  • Secondary alcohol
  • Polyol
  • Organic oxide
  • Hydrocarbon derivative
  • Primary alcohol
  • Alcohol
  • Aliphatic acyclic compound
Molecular FrameworkAliphatic acyclic compounds
External Descriptors
Ontology
Disposition

Route of exposure:

Source:

Physico-Chemical Properties
Physico-Chemical Properties - Experimental
Spectra
Spectra
EI-MS/GC-MS
TypeDescriptionSplash KeyView
Predicted GC-MSMannitol 1-phosphate, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positivesplash10-006y-9540000000-86cf8d59afcce7584a3fSpectrum
Predicted GC-MSMannitol 1-phosphate, 5 TMS, Predicted GC-MS Spectrum - 70eV, Positivesplash10-0a4r-4923567000-26272b4c862b92140c1dSpectrum
Predicted GC-MSMannitol 1-phosphate, non-derivatized, Predicted GC-MS Spectrum - 70eV, PositiveNot AvailableSpectrum
MS/MS
TypeDescriptionSplash KeyView
MS/MSLC-MS/MS Spectrum - LC-ESI-QQ , positivesplash10-0w34-1490000000-d2e962eeeb8b5314f8062017-09-14View Spectrum
MS/MSLC-MS/MS Spectrum - LC-ESI-QQ , positivesplash10-001i-9670000000-03053fb004aa1c4e49ec2017-09-14View Spectrum
MS/MSLC-MS/MS Spectrum - LC-ESI-QQ , positivesplash10-01q9-9300000000-4ba001d15034930de63b2017-09-14View Spectrum
MS/MSLC-MS/MS Spectrum - LC-ESI-QQ , positivesplash10-08i0-9300000000-9c3caddbe76982beb86c2017-09-14View Spectrum
MS/MSLC-MS/MS Spectrum - LC-ESI-QQ , positivesplash10-0159-6900000000-eb42bdad711c5a7235ec2017-09-14View Spectrum
MS/MSLC-MS/MS Spectrum - Orbitrap 6V, negativesplash10-03di-0090000000-ae29abfa6b43be45ec2d2020-07-22View Spectrum
MS/MSLC-MS/MS Spectrum - Orbitrap 7V, negativesplash10-03di-3090000000-4cd26f2bbad6c43886842020-07-22View Spectrum
MS/MSLC-MS/MS Spectrum - Orbitrap 9V, negativesplash10-01r2-9050000000-ea7e8f0586758c6aba0d2020-07-22View Spectrum
MS/MSLC-MS/MS Spectrum - Orbitrap 12V, negativesplash10-002b-9010000000-93fe5d73664c635a907e2020-07-22View Spectrum
MS/MSLC-MS/MS Spectrum - Orbitrap 14V, negativesplash10-002b-9000000000-e377d371c29e68aebaaa2020-07-22View Spectrum
MS/MSLC-MS/MS Spectrum - Orbitrap 17V, negativesplash10-004j-9000000000-574c45306f876b8fb5772020-07-22View Spectrum
MS/MSLC-MS/MS Spectrum - Orbitrap 21V, negativesplash10-004i-9000000000-c903273e5dc08f87bedf2020-07-22View Spectrum
MS/MSLC-MS/MS Spectrum - n/a 18V, negativesplash10-002b-9000000000-f8d2372dae0d91dd5c9b2020-07-22View Spectrum
MS/MSLC-MS/MS Spectrum - Orbitrap 6V, negativesplash10-00di-0020090000-17eaa3895d63654aadfb2020-07-22View Spectrum
MS/MSLC-MS/MS Spectrum - Orbitrap 7V, negativesplash10-03r0-0090090000-daad02df2a8857e3b0442020-07-22View Spectrum
MS/MSLC-MS/MS Spectrum - Orbitrap 9V, negativesplash10-03di-0090020000-51fd69100fe5fcfd7caa2020-07-22View Spectrum
MS/MSLC-MS/MS Spectrum - Orbitrap 10V, negativesplash10-03di-0090000000-2b445bd7c879872a7e722020-07-22View Spectrum
MS/MSLC-MS/MS Spectrum - Orbitrap 12V, negativesplash10-03di-0090000000-7d28445e31e474a97c452020-07-22View Spectrum
MS/MSLC-MS/MS Spectrum - Orbitrap 13V, negativesplash10-03di-0090000000-3fa243df5a46b4b1106d2020-07-22View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-03dj-3690000000-bcc5097fd962872341bd2015-09-15View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-03kc-9610000000-ac374a4fe18a51efbab72015-09-15View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-03kd-9200000000-651b0e98592a21df2d7e2015-09-15View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-084v-9820000000-12be868166849360c0492015-09-15View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-004i-9200000000-7c23a52e0da63d89cc952015-09-15View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-004i-9000000000-0fa94fd955a1b1afa23a2015-09-15View Spectrum
NMRNot Available
ChemSpider ID115387
ChEMBL IDNot Available
KEGG Compound IDC00644
Pubchem Compound ID130418
Pubchem Substance IDNot Available
ChEBI IDNot Available
Phenol-Explorer IDNot Available
DrugBank IDNot Available
HMDB IDHMDB01530
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
Processing...
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