Record Information
Version1.0
Creation date2011-09-21 00:23:23 UTC
Update date2019-11-26 03:21:07 UTC
Primary IDFDB023021
Secondary Accession NumbersNot Available
Chemical Information
FooDB Namebeta-Glycerophosphoric acid
Descriptionbeta-Glycerophosphoric acid, also known as b-glycerophosphate, belongs to the class of organic compounds known as glycerophosphates. Glycerophosphates are compounds containing a glycerol linked to a phosphate group. Based on a literature review a significant number of articles have been published on beta-Glycerophosphoric acid.
CAS Number17181-54-3
Structure
Thumb
Synonyms
SynonymSource
1,2,3-Propanetriol, 2-(dihydrogen phosphate)ChEBI
1,3-Hydroxy-2-propyl dihydrogen phosphateChEBI
2-GlycerophosphateChEBI
2-HYDROXY-1-(hydroxymethyl)ethyl dihydrogen phosphATEChEBI
beta-GlycerophosphateChEBI
1,2,3-Propanetriol, 2-(dihydrogen phosphoric acid)Generator
1,3-Hydroxy-2-propyl dihydrogen phosphoric acidGenerator
2-Glycerophosphoric acidGenerator
2-HYDROXY-1-(hydroxymethyl)ethyl dihydrogen phosphoric acidGenerator
b-GlycerophosphateGenerator
b-Glycerophosphoric acidGenerator
Β-glycerophosphateGenerator
Β-glycerophosphoric acidGenerator
Glycerol 2-phosphateMeSH
beta-Glycerol phosphateMeSH
beta-Glycerophosphoric acid, calcium saltMeSH
beta-Glycerophosphoric acid, calcium salt (1:1)MeSH
beta-Glycerophosphoric acid, disodium saltMeSH
beta-Glycerophosphoric acid, iron saltMeSH
beta-Glycerophosphoric acid, iron(3+) salt(3:2)MeSH
beta-Glycerophosphoric acid, sodium saltMeSH
beta-GlycerophosphorateHMDB
Glycerol-2-phosphateHMDB
beta-Glycerophosphoric acidChEBI
Glycerol 2-phosphoric acidGenerator, HMDB
BGAHMDB
Dihydrogen beta-glycerophosphateHMDB
Dihydrogen β-glycerophosphateHMDB
beta-Glyceryl phosphateHMDB
β-Glyceryl phosphateHMDB
Glycerol-2-phosphoric acidGenerator
1,2,3-Propanetriol, 2-(dihydrogen ate)ChEBI
1,2,3-Propanetriol, 2-(dihydrogen ic acid)Generator
1,3-Hydroxy-2-propyl dihydrogen ateChEBI
1,3-Hydroxy-2-propyl dihydrogen ic acidGenerator
2-glyceroateChEBI
2-glyceroic acidGenerator
2-HYDROXY-1-(hydroxymethyl)ethyl dihydrogen ATEChEBI
2-HYDROXY-1-(hydroxymethyl)ethyl dihydrogen ic acidGenerator
b-glyceroateGenerator
b-glyceroic acidGenerator
beta-glyceroateGenerator
beta-glyceroic acidGenerator
beta-GlyceroOrateHMDB
beta-glycerooric acidChEBI
Glycerol 2-ateChEBI
Glycerol 2-ic acidGenerator
Glycerol-2-ateHMDB
Glycerol-2-phosphic acidhmdb
β-glyceroateGenerator
β-glyceroic acidGenerator
Predicted Properties
PropertyValueSource
Water Solubility30.7 g/LALOGPS
logP-1.8ALOGPS
logP-2ChemAxon
logS-0.75ALOGPS
pKa (Strongest Acidic)1.13ChemAxon
pKa (Strongest Basic)-3ChemAxon
Physiological Charge-2ChemAxon
Hydrogen Acceptor Count5ChemAxon
Hydrogen Donor Count4ChemAxon
Polar Surface Area107.22 ŲChemAxon
Rotatable Bond Count4ChemAxon
Refractivity31.39 m³·mol⁻¹ChemAxon
Polarizability13.29 ųChemAxon
Number of Rings0ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Chemical FormulaC3H9O6P
IUPAC name[(1,3-dihydroxypropan-2-yl)oxy]phosphonic acid
InChI IdentifierInChI=1S/C3H9O6P/c4-1-3(2-5)9-10(6,7)8/h3-5H,1-2H2,(H2,6,7,8)
InChI KeyDHCLVCXQIBBOPH-UHFFFAOYSA-N
Isomeric SMILESOCC(CO)OP(O)(O)=O
Average Molecular Weight172.0737
Monoisotopic Molecular Weight172.013674532
Classification
Description Belongs to the class of organic compounds known as glycerophosphates. Glycerophosphates are compounds containing a glycerol linked to a phosphate group.
KingdomOrganic compounds
Super ClassLipids and lipid-like molecules
ClassGlycerophospholipids
Sub ClassGlycerophosphates
Direct ParentGlycerophosphates
Alternative Parents
Substituents
  • Sn-glycerol-2-phosphate
  • Monoalkyl phosphate
  • Alkyl phosphate
  • Phosphoric acid ester
  • Organic phosphoric acid derivative
  • Organic oxygen compound
  • Organic oxide
  • Hydrocarbon derivative
  • Primary alcohol
  • Organooxygen compound
  • Alcohol
  • Aliphatic acyclic compound
Molecular FrameworkAliphatic acyclic compounds
External Descriptors
Ontology
Physiological effect

Organoleptic effect:

Disposition

Route of exposure:

Source:

Biological location:

Process

Naturally occurring process:

Role

Biological role:

Industrial application:

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
GC-MSbeta-Glycerophosphoric acid, 4 TMS, GC-MS Spectrumsplash10-0gvp-1792000000-c48ad0477aac597f9e48Spectrum
GC-MSbeta-Glycerophosphoric acid, non-derivatized, GC-MS Spectrumsplash10-0gwe-0981000000-ffc7c737ad151bab34f4Spectrum
GC-MSbeta-Glycerophosphoric acid, non-derivatized, GC-MS Spectrumsplash10-0gvp-1792000000-c48ad0477aac597f9e48Spectrum
GC-MSbeta-Glycerophosphoric acid, non-derivatized, GC-MS Spectrumsplash10-0gvn-0971000000-02ef7a6a93f26d18e2e9Spectrum
Predicted GC-MSbeta-Glycerophosphoric acid, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positivesplash10-0002-9100000000-f3b980cd6beaf038fb5cSpectrum
Predicted GC-MSbeta-Glycerophosphoric acid, 2 TMS, Predicted GC-MS Spectrum - 70eV, Positivesplash10-0gi0-5930000000-043db2c19de48a1a22adSpectrum
Predicted GC-MSbeta-Glycerophosphoric acid, non-derivatized, Predicted GC-MS Spectrum - 70eV, PositiveNot AvailableSpectrum
MS/MS
TypeDescriptionSplash KeyView
MS/MSLC-MS/MS Spectrum - LC-ESI-QTOF , negativesplash10-004i-9200000000-494acb690fc0f406808aSpectrum
MS/MSLC-MS/MS Spectrum - 20V, Positivesplash10-0002-9000000000-4944c6b0c8f6d1d30e93Spectrum
MS/MSLC-MS/MS Spectrum - 10V, Positivesplash10-0002-9000000000-178dacbbcce6f01b32e4Spectrum
MS/MSLC-MS/MS Spectrum - 40V, Positivesplash10-001i-9000000000-0d15a9e9ccd8f0340debSpectrum
MS/MSLC-MS/MS Spectrum - 35V, Positivesplash10-0002-9000000000-0ea1a0eba5ca2510e52aSpectrum
MS/MSLC-MS/MS Spectrum - 20V, Positivesplash10-0002-9000000000-9b83578d72246c176ae2Spectrum
MS/MSLC-MS/MS Spectrum - 35V, Positivesplash10-0002-9100000000-44e85363da094bc39958Spectrum
MS/MSLC-MS/MS Spectrum - 35V, Positivesplash10-0002-9000000000-e6b7983e77544a2cf2deSpectrum
MS/MSLC-MS/MS Spectrum - 35V, Positivesplash10-0002-9000000000-5d410b074c244fb15b59Spectrum
MS/MSLC-MS/MS Spectrum - 10V, Positivesplash10-0002-9000000000-814132cc0e794598b88aSpectrum
MS/MSLC-MS/MS Spectrum - 40V, Positivesplash10-001i-9000000000-415393e808bbb4c6847cSpectrum
MS/MSLC-MS/MS Spectrum - 10V, Negativesplash10-004i-9200000000-a6921adb8e95e92d8015Spectrum
MS/MSLC-MS/MS Spectrum - 40V, Negativesplash10-004i-9000000000-1391ae42d78e238c7378Spectrum
MS/MSLC-MS/MS Spectrum - 35V, Negativesplash10-004i-9100000000-b7bb3126c390b73c7eb1Spectrum
MS/MSLC-MS/MS Spectrum - 35V, Negativesplash10-004i-9200000000-a2e1932c879b8360e2a5Spectrum
MS/MSLC-MS/MS Spectrum - 20V, Negativesplash10-004i-9000000000-eaf5bd1508ba8779087fSpectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-00ba-9100000000-767830ab29256b7438a7Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0002-9300000000-ea2a52269bc5d4ed4c52Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0a4i-9000000000-6692d72b52d1a7b9adeeSpectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-00di-5900000000-6fc5f19f68de2c6954f8Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-004i-9300000000-ff45373c539658924e8cSpectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-004i-9000000000-3c7e37432300e646a900Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-004i-9100000000-e8c9470a4d96519f535aSpectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-004i-9000000000-a5e502a2627af2048a1fSpectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-004i-9000000000-a5e502a2627af2048a1fSpectrum
NMRNot Available
ChemSpider ID2431
ChEMBL IDCHEMBL1232903
KEGG Compound IDC02979
Pubchem Compound ID2526
Pubchem Substance IDNot Available
ChEBI IDNot Available
Phenol-Explorer IDNot Available
DrugBank IDDB01779
HMDB IDHMDB02520
CRC / DFC (Dictionary of Food Compounds) IDNot Available
EAFUS IDNot Available
Dr. Duke IDNot Available
BIGG IDNot Available
KNApSAcK IDNot Available
HET IDG2H
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