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Showing Compound alpha-D-Glucose-1,6-bisphosphate (FDB023185)

Record Information
Version1.0
Creation date2011-09-21 00:25:54 UTC
Update date2020-09-17 15:39:13 UTC
Primary IDFDB023185
Secondary Accession NumbersNot Available
Chemical Information
FooDB Namealpha-D-Glucose-1,6-bisphosphate
Descriptionalpha-D-Glucose 1,6-bisphosphate, also known as a-D-glucose 1,6-biphosphoric acid or glucose-1,6-diphosphate, belongs to the class of organic compounds known as hexose phosphates. These are carbohydrate derivatives containing a hexose substituted by one or more phosphate groups. alpha-D-Glucose 1,6-bisphosphate is an extremely weak basic (essentially neutral) compound (based on its pKa). alpha-D-Glucose 1,6-bisphosphate exists in all living species, ranging from bacteria to humans. A D-glucose 1,6-bisphosphate in which both phosphate groups are monophosphates.
CAS Number10139-18-1
Structure
Thumb
MOLSDFPDBSMILESInChI
Synonyms
Predicted Properties
PropertyValueSource
Water Solubility16 g/LALOGPS
logP-1.6ALOGPS
logP-3.2ChemAxon
logS-1.3ALOGPS
pKa (Strongest Acidic)0.89ChemAxon
pKa (Strongest Basic)-3.6ChemAxon
Physiological Charge-4ChemAxon
Hydrogen Acceptor Count10ChemAxon
Hydrogen Donor Count7ChemAxon
Polar Surface Area203.44 ŲChemAxon
Rotatable Bond Count5ChemAxon
Refractivity57.67 m³·mol⁻¹ChemAxon
Polarizability24.96 ųChemAxon
Number of Rings1ChemAxon
BioavailabilityNoChemAxon
Rule of FiveNoChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Chemical FormulaC6H14O12P2
IUPAC name{[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[(phosphonooxy)methyl]oxan-2-yl]oxy}phosphonic acid
InChI IdentifierInChI=1S/C6H14O12P2/c7-3-2(1-16-19(10,11)12)17-6(5(9)4(3)8)18-20(13,14)15/h2-9H,1H2,(H2,10,11,12)(H2,13,14,15)/t2-,3-,4+,5-,6-/m1/s1
InChI KeyRWHOZGRAXYWRNX-VFUOTHLCSA-N
Isomeric SMILESO[C@H]1[C@H](O)[C@@H](COP(O)(O)=O)O[C@H](OP(O)(O)=O)[C@@H]1O
Average Molecular Weight340.1157
Monoisotopic Molecular Weight339.996048936
Classification
Description Belongs to the class of organic compounds known as hexose phosphates. These are carbohydrate derivatives containing a hexose substituted by one or more phosphate groups.
KingdomOrganic compounds
Super ClassOrganic oxygen compounds
ClassOrganooxygen compounds
Sub ClassCarbohydrates and carbohydrate conjugates
Direct ParentHexose phosphates
Alternative Parents
Substituents
  • Hexose phosphate
  • Monosaccharide phosphate
  • Monoalkyl phosphate
  • Alkyl phosphate
  • Phosphoric acid ester
  • Oxane
  • Organic phosphoric acid derivative
  • Secondary alcohol
  • Oxacycle
  • Organoheterocyclic compound
  • Polyol
  • Organic oxide
  • Hydrocarbon derivative
  • Alcohol
  • Aliphatic heteromonocyclic compound
Molecular FrameworkAliphatic heteromonocyclic compounds
External Descriptors
Ontology
Disposition

Biological location:

Source:

Role

Industrial application:

Physico-Chemical Properties
Physico-Chemical Properties - Experimental
Spectra
Spectra
EI-MS/GC-MS
TypeDescriptionSplash KeyView
Predicted GC-MSalpha-D-Glucose-1,6-bisphosphate, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positivesplash10-0002-9422000000-7bfff1b0b2d51cca5dffSpectrum
Predicted GC-MSalpha-D-Glucose-1,6-bisphosphate, 3 TMS, Predicted GC-MS Spectrum - 70eV, Positivesplash10-0fr5-7922130000-d6ba2057c5f43a10b976Spectrum
Predicted GC-MSalpha-D-Glucose-1,6-bisphosphate, non-derivatized, Predicted GC-MS Spectrum - 70eV, PositiveNot AvailableSpectrum
Predicted GC-MSalpha-D-Glucose-1,6-bisphosphate, non-derivatized, Predicted GC-MS Spectrum - 70eV, PositiveNot AvailableSpectrum
MS/MS
TypeDescriptionSplash KeyView
MS/MSLC-MS/MS Spectrum - LC-ESI-QTOF , negativesplash10-002f-9182000000-23bca820b90a45f17acb2017-09-14View Spectrum
MS/MSLC-MS/MS Spectrum - n/a 23V, positivesplash10-00dl-0089000000-14b2732dbc26e1c466502020-07-22View Spectrum
MS/MSLC-MS/MS Spectrum - n/a 23V, positivesplash10-03di-0090000000-eff1032954c312ffe7812020-07-22View Spectrum
MS/MSLC-MS/MS Spectrum - Orbitrap 4V, positivesplash10-03di-0019000000-b6e1680b5b949ae7c8f62020-07-22View Spectrum
MS/MSLC-MS/MS Spectrum - Orbitrap 6V, positivesplash10-03xr-0069000000-63772b51257cee2af15a2020-07-22View Spectrum
MS/MSLC-MS/MS Spectrum - Orbitrap 9V, positivesplash10-014i-0092000000-65fab63b500e60a0ea012020-07-22View Spectrum
MS/MSLC-MS/MS Spectrum - Orbitrap 14V, positivesplash10-014i-0190000000-bfbcf573cf5f756927f92020-07-22View Spectrum
MS/MSLC-MS/MS Spectrum - Orbitrap 19V, positivesplash10-01b9-0790000000-757dcf8e67df0907f65a2020-07-22View Spectrum
MS/MSLC-MS/MS Spectrum - Orbitrap 24V, positivesplash10-00di-0920000000-18f7c04ce401fda683542020-07-22View Spectrum
MS/MSLC-MS/MS Spectrum - n/a 23V, positivesplash10-014i-0090000000-e9698a8c472de2ec65b32020-07-22View Spectrum
MS/MSLC-MS/MS Spectrum - n/a 23V, positivesplash10-00fr-0930000000-7f0cb15d50e589a9640f2020-07-22View Spectrum
MS/MSLC-MS/MS Spectrum - n/a 23V, positivesplash10-0002-0910000000-4a92067b100f487291222020-07-22View Spectrum
MS/MSLC-MS/MS Spectrum - n/a 23V, positivesplash10-0002-0390000000-c8d4b6af4a7e1dbc67662020-07-22View Spectrum
MS/MSLC-MS/MS Spectrum - n/a 23V, positivesplash10-004i-0069000000-b2d82f85ee47b9928a9c2020-07-22View Spectrum
MS/MSLC-MS/MS Spectrum - n/a 23V, positivesplash10-004i-0091000000-e9e211cdeab0d7aab3ab2020-07-22View Spectrum
MS/MSLC-MS/MS Spectrum - Orbitrap 4V, positivesplash10-014i-0000900000-386775c642a8d4f6b7b32020-07-22View Spectrum
MS/MSLC-MS/MS Spectrum - Orbitrap 7V, positivesplash10-014i-0004900000-249416017fe86caa0eb12020-07-22View Spectrum
MS/MSLC-MS/MS Spectrum - Orbitrap 10V, positivesplash10-014i-0109200000-91fd1405fb3d3ce23e3d2020-07-22View Spectrum
MS/MSLC-MS/MS Spectrum - Orbitrap 16V, positivesplash10-014i-0309000000-71838f11ad810bfe78ac2020-07-22View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0006-2169000000-7496db21481f5c6646f12015-09-15View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0007-8194000000-0ab11c338e7462b1784e2015-09-15View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0002-9710000000-04febc887536086e1a992015-09-15View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-002r-7319000000-8f0f5f6bb5550e9447662015-09-15View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-004i-9000000000-e67858a197b35311ba752015-09-15View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-004i-9000000000-44fd1ff1d686ff20aa4f2015-09-15View Spectrum
NMRNot Available
ChemSpider ID74362
ChEMBL IDNot Available
KEGG Compound IDC01231
Pubchem Compound ID82400
Pubchem Substance IDNot Available
ChEBI ID18148
Phenol-Explorer IDNot Available
DrugBank IDNot Available
HMDB IDHMDB03514
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
AbiyuchExpected but not quantifiedNot AvailableHMDB
AcerolaExpected but not quantifiedNot AvailableHMDB
AcornExpected but not quantifiedNot AvailableHMDB
Acorn squashExpected but not quantifiedNot AvailableHMDB
Adzuki beanExpected but not quantifiedNot AvailableHMDB
AgaveExpected but not quantifiedNot AvailableHMDB
Alaska blueberryExpected but not quantifiedNot AvailableHMDB
Alaska wild rhubarbExpected but not quantifiedNot AvailableHMDB
Albizia gummiferaExpected but not quantifiedNot AvailableHMDB
AlfalfaExpected but not quantifiedNot AvailableHMDB
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Biological Effects and Interactions
Health Effects / BioactivitiesNot Available
Enzymes
Pathways
MetabolismNot Available
BiosynthesisNot Available
Organoleptic Properties
FlavoursNot Available
Files
MSDSNot Available
References
Synthesis ReferenceNot Available
General ReferenceNot Available
Content Reference