Record Information
Version1.0
Creation date2011-09-21 00:34:35 UTC
Update date2015-07-21 06:57:51 UTC
Primary IDFDB023777
Secondary Accession NumbersNot Available
Chemical Information
FooDB NameSorbitol 6-phosphate
DescriptionSorbitol-6-phosphate, also known as hexitol 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. Sorbitol-6-phosphate exists in all living organisms, ranging from bacteria to humans. Sorbitol-6-phosphate has been detected, but not quantified in, a few different foods, such as anatidaes (Anatidae), chickens (Gallus gallus), and domestic pigs (Sus scrofa domestica). This could make sorbitol-6-phosphate a potential biomarker for the consumption of these foods. Based on a literature review a significant number of articles have been published on Sorbitol-6-phosphate.
CAS Number20479-58-7
Structure
Thumb
Synonyms
SynonymSource
Hexitol 1-phosphateKegg
Hexitol 1-phosphoric acidGenerator
Sorbitol-6-phosphoric acidGenerator
Sorbitol 6-phosphateMeSH
Alditol 6-phosphateHMDB
D-Mannitol, 1-(dihydrogenphosphate)HMDB
D-Mannitol-6-phosphateHMDB
D-Sorbitol 6-phosphateHMDB
Glucitol-6-phosphateHMDB
Alditol 6-ateHMDB
D-Mannitol-6-ateHMDB
D-mannitol-6-phosphatehmdb
D-Mannitol, 1-(dihydrogenate)HMDB
D-mannitol, 1-(dihydrogenphosphate)hmdb
D-Sorbitol 6-ateHMDB
Glucitol-6-ateHMDB
glucitol-6-phosphatehmdb
Hexitol 1-ateKegg
Hexitol 1-ic acidGenerator
Sorbitol 6-ateHMDB
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
Polarizability21.73 ųChemAxon
Number of Rings0ChemAxon
BioavailabilityYesChemAxon
Rule of FiveNoChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Chemical FormulaC6H15O9P
IUPAC name[(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)
InChI KeyGACTWZZMVMUKNG-UHFFFAOYSA-N
Isomeric SMILESOCC(O)C(O)C(O)C(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

Biological location:

Source:

Process

Naturally occurring process:

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
Predicted GC-MSSorbitol 6-phosphate, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positivesplash10-006y-9540000000-86cf8d59afcce7584a3fSpectrum
Predicted GC-MSSorbitol 6-phosphate, 5 TMS, Predicted GC-MS Spectrum - 70eV, Positivesplash10-0a4r-4923567000-26272b4c862b92140c1dSpectrum
Predicted GC-MSSorbitol 6-phosphate, non-derivatized, Predicted GC-MS Spectrum - 70eV, PositiveNot AvailableSpectrum
MS/MS
TypeDescriptionSplash KeyView
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
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-01ot-1490000000-12387329e9bd6200d6252021-09-22View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0002-9100000000-750e7db58e5f275fa30d2021-09-22View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0002-9000000000-e36b916ac2d8b0b51b272021-09-22View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-03fv-9770000000-0cbecca1580218d239512021-09-23View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0002-9000000000-d1fa83df44a17d03f7062021-09-23View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-004i-9000000000-177256aadc387d9ad2362021-09-23View Spectrum
NMRNot Available
ChemSpider ID598
ChEMBL IDCHEMBL1161480
KEGG Compound IDC02810
Pubchem Compound ID618
Pubchem Substance IDNot Available
ChEBI ID17044
Phenol-Explorer IDNot Available
DrugBank IDNot Available
HMDB IDHMDB05831
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
Enzymes
NameGene NameUniProt ID
GlucokinaseGCKP35557
Hexokinase-3HK3P52790
Hexokinase-2HK2P52789
PathwaysNot Available
MetabolismNot Available
BiosynthesisNot Available
Organoleptic Properties
FlavoursNot Available
Files
MSDSNot Available
References
Synthesis ReferenceNot Available
General ReferenceNot Available
Content Reference