Showing metabocard for Alpha-D-Glucose 1,6-bisphosphate (BMDB0003514)

IdentificationTaxonomyPhysical propertiesPathwaysSpectraConcentrationsLinksReferencesenzymes (1) Show 1 proteinXML
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Record Information
Version1.0
Creation Date2016-09-30 23:05:00 UTC
Update Date2020-05-21 16:29:05 UTC
BMDB IDBMDB0003514
Secondary Accession Numbers
  • BMDB03514
Metabolite Identification
Common NameAlpha-D-Glucose 1,6-bisphosphate
DescriptionAlpha-D-Alpha-d-alpha-d-glucose 1,6-bisphosphate, also known as α-Alphalpha-d-alpha-d-glucose 1,6-bisphosphate or alpha-d-glucose 1,6-bisphosphate, 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-Alpha-d-alpha-d-glucose 1,6-bisphosphate is possibly soluble (in water) and an extremely weak basic (essentially neutral) compound (based on its pKa). Alpha-D-Alpha-d-alpha-d-glucose 1,6-bisphosphate exists in all living species, ranging from bacteria to humans. Alpha-D-Alpha-d-alpha-d-glucose 1,6-bisphosphate and 3-phosphoglyceric acid can be biosynthesized from glucose 1-phosphate and glyceric acid 1,3-biphosphate through the action of the enzyme alpha-d-glucose 1,6-bisphosphate synthase. In cattle, Alpha-Alpha-alphalpha-d-alpha-d-glucose 1,6-bisphosphate is involved in the metabolic pathway called the starch and sucrose metabolism pathway.
Structure
Thumb
MOLSDFPDBSMILESInChI
Synonyms
Chemical FormulaC6H14O12P2
Average Molecular Weight340.1157
Monoisotopic Molecular Weight339.996048936
IUPAC Name{[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[(phosphonooxy)methyl]oxan-2-yl]oxy}phosphonic acid
Traditional Name[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[(phosphonooxy)methyl]oxan-2-yl]oxyphosphonic acid
CAS Registry Number10139-18-1
SMILES
O[C@H]1[C@H](O)[C@@H](COP(O)(O)=O)O[C@H](OP(O)(O)=O)[C@@H]1O
InChI Identifier
InChI=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
Chemical Taxonomy
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
StatusExpected but not Quantified
Origin
  • Endogenous
BiofunctionNot Available
ApplicationNot Available
Cellular locationsNot Available
Physical Properties
StateSolid
Experimental Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogP-4.374Not Available
Predicted Properties
PropertyValueSource
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
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleYesChemAxon
Spectra
Spectra
Spectrum TypeDescriptionSplash Key
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positivesplash10-0002-9422000000-7bfff1b0b2d51cca5dffView in MoNA
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (3 TMS) - 70eV, Positivesplash10-0fr5-7922130000-d6ba2057c5f43a10b976View in MoNA
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, PositiveNot AvailableView in JSpectraViewer
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, PositiveNot AvailableView in JSpectraViewer
LC-MS/MSLC-MS/MS Spectrum - LC-ESI-QTOF , negativesplash10-002f-9182000000-23bca820b90a45f17acbView in MoNA
LC-MS/MSLC-MS/MS Spectrum - n/a 23V, positivesplash10-00dl-0089000000-14b2732dbc26e1c46650View in MoNA
LC-MS/MSLC-MS/MS Spectrum - n/a 23V, positivesplash10-03di-0090000000-eff1032954c312ffe781View in MoNA
LC-MS/MSLC-MS/MS Spectrum - Orbitrap 4V, positivesplash10-03di-0019000000-b6e1680b5b949ae7c8f6View in MoNA
LC-MS/MSLC-MS/MS Spectrum - Orbitrap 6V, positivesplash10-03xr-0069000000-63772b51257cee2af15aView in MoNA
LC-MS/MSLC-MS/MS Spectrum - Orbitrap 9V, positivesplash10-014i-0092000000-65fab63b500e60a0ea01View in MoNA
LC-MS/MSLC-MS/MS Spectrum - Orbitrap 14V, positivesplash10-014i-0190000000-bfbcf573cf5f756927f9View in MoNA
LC-MS/MSLC-MS/MS Spectrum - Orbitrap 19V, positivesplash10-01b9-0790000000-757dcf8e67df0907f65aView in MoNA
LC-MS/MSLC-MS/MS Spectrum - Orbitrap 24V, positivesplash10-00di-0920000000-18f7c04ce401fda68354View in MoNA
LC-MS/MSLC-MS/MS Spectrum - n/a 23V, positivesplash10-014i-0090000000-e9698a8c472de2ec65b3View in MoNA
LC-MS/MSLC-MS/MS Spectrum - n/a 23V, positivesplash10-00fr-0930000000-7f0cb15d50e589a9640fView in MoNA
LC-MS/MSLC-MS/MS Spectrum - n/a 23V, positivesplash10-0002-0910000000-4a92067b100f48729122View in MoNA
LC-MS/MSLC-MS/MS Spectrum - n/a 23V, positivesplash10-0002-0390000000-c8d4b6af4a7e1dbc6766View in MoNA
LC-MS/MSLC-MS/MS Spectrum - n/a 23V, positivesplash10-004i-0069000000-b2d82f85ee47b9928a9cView in MoNA
LC-MS/MSLC-MS/MS Spectrum - n/a 23V, positivesplash10-004i-0091000000-e9e211cdeab0d7aab3abView in MoNA
LC-MS/MSLC-MS/MS Spectrum - Orbitrap 4V, positivesplash10-014i-0000900000-386775c642a8d4f6b7b3View in MoNA
LC-MS/MSLC-MS/MS Spectrum - Orbitrap 7V, positivesplash10-014i-0004900000-249416017fe86caa0eb1View in MoNA
LC-MS/MSLC-MS/MS Spectrum - Orbitrap 10V, positivesplash10-014i-0109200000-91fd1405fb3d3ce23e3dView in MoNA
LC-MS/MSLC-MS/MS Spectrum - Orbitrap 16V, positivesplash10-014i-0309000000-71838f11ad810bfe78acView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0006-2169000000-7496db21481f5c6646f1View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0007-8194000000-0ab11c338e7462b1784eView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0002-9710000000-04febc887536086e1a99View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-002r-7319000000-8f0f5f6bb5550e944766View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-004i-9000000000-e67858a197b35311ba75View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-004i-9000000000-44fd1ff1d686ff20aa4fView in MoNA
1D NMR1H NMR Spectrum (1D, D2O, experimental)Not AvailableView in JSpectraViewer
1D NMR13C NMR Spectrum (1D, D2O, experimental)Not AvailableView in JSpectraViewer
1D NMR13C NMR Spectrum (1D, 100 MHz, D2O, predicted)Not AvailableView in JSpectraViewer
1D NMR1H NMR Spectrum (1D, 100 MHz, D2O, predicted)Not AvailableView in JSpectraViewer
1D NMR13C NMR Spectrum (1D, 1000 MHz, D2O, predicted)Not AvailableView in JSpectraViewer
1D NMR1H NMR Spectrum (1D, 1000 MHz, D2O, predicted)Not AvailableView in JSpectraViewer
1D NMR13C NMR Spectrum (1D, 200 MHz, D2O, predicted)Not AvailableView in JSpectraViewer
1D NMR1H NMR Spectrum (1D, 200 MHz, D2O, predicted)Not AvailableView in JSpectraViewer
1D NMR13C NMR Spectrum (1D, 300 MHz, D2O, predicted)Not AvailableView in JSpectraViewer
1D NMR1H NMR Spectrum (1D, 300 MHz, D2O, predicted)Not AvailableView in JSpectraViewer
1D NMR13C NMR Spectrum (1D, 400 MHz, D2O, predicted)Not AvailableView in JSpectraViewer
1D NMR1H NMR Spectrum (1D, 400 MHz, D2O, predicted)Not AvailableView in JSpectraViewer
1D NMR13C NMR Spectrum (1D, 500 MHz, D2O, predicted)Not AvailableView in JSpectraViewer
1D NMR1H NMR Spectrum (1D, 500 MHz, D2O, predicted)Not AvailableView in JSpectraViewer
1D NMR13C NMR Spectrum (1D, 600 MHz, D2O, predicted)Not AvailableView in JSpectraViewer
1D NMR1H NMR Spectrum (1D, 600 MHz, D2O, predicted)Not AvailableView in JSpectraViewer
1D NMR13C NMR Spectrum (1D, 700 MHz, D2O, predicted)Not AvailableView in JSpectraViewer
1D NMR1H NMR Spectrum (1D, 700 MHz, D2O, predicted)Not AvailableView in JSpectraViewer
1D NMR13C NMR Spectrum (1D, 800 MHz, D2O, predicted)Not AvailableView in JSpectraViewer
1D NMR1H NMR Spectrum (1D, 800 MHz, D2O, predicted)Not AvailableView in JSpectraViewer
1D NMR13C NMR Spectrum (1D, 900 MHz, D2O, predicted)Not AvailableView in JSpectraViewer
1D NMR1H NMR Spectrum (1D, 900 MHz, D2O, predicted)Not AvailableView in JSpectraViewer
Biological Properties
Cellular LocationsNot Available
Biospecimen Locations
  • Placenta
Pathways
Normal Concentrations
BiospecimenStatusValueAgeSexConditionReferenceDetails
PlacentaExpected but not QuantifiedNot QuantifiedNot SpecifiedNot SpecifiedNormal
  • Not Applicable
 details
Abnormal Concentrations
Not Available
HMDB IDHMDB0003514
DrugBank IDDB02835
Phenol Explorer Compound IDNot Available
FooDB IDFDB023185
KNApSAcK IDNot Available
Chemspider ID74362
KEGG Compound IDC01231
BioCyc IDALPHA-GLUCOSE-16-BISPHOSPHATE
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound82400
PDB IDNot Available
ChEBI ID18148
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Not Available
General ReferencesNot Available

Enzymes

Enzyme Details
1. PGM2L1 protein
General function:
Not Available
Specific function:
Not Available
Gene Name:
PGM2L1
Uniprot ID:
A5PKH8
Molecular weight:
70419.0
Reactions
Glucose 1-phosphate + Glyceric acid 1,3-biphosphate → Alpha-D-Glucose 1,6-bisphosphate + 3-Phosphoglyceric aciddetails