Showing Compound Card for D-Glyceraldehyde 3-phosphate (CDB005084)

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Record Information
Version1.0
Created at2020-04-17 19:07:43 UTC
Updated at2020-11-18 16:39:19 UTC
CannabisDB IDCDB005084
Secondary Accession NumbersNot Available
Cannabis Compound Identification
Common NameD-Glyceraldehyde 3-phosphate
DescriptionGlyceraldehyde 3-phosphate, also known as 3-phosphoglyceraldehyde or GAP, belongs to the class of organic compounds known as glyceraldehyde-3-phosphates. Glyceraldehyde-3-phosphates are compounds containing a glyceraldehyde substituted at position O3 by a phosphate group. This is the process by which glycerol (as DHAP) enters the glycolytic and gluconeogenesis pathways. G3P is formed from fructose 1,6-bisphosphate, dihydroxyacetone phosphate (DHAP), and 1,3-bisphosphoglycerate (1,3BPG). Glyceraldehyde 3-phosphate is an extremely weak basic (essentially neutral) compound (based on its pKa). Glyceraldehyde 3-phosphate (G3P) or triose phosphate is an aldotriose, an important metabolic intermediate in both glycolysis and gluconeogenesis, and in tryptophan biosynthesis. Glyceraldehyde 3-phosphate exists in all living species, ranging from bacteria to humans. In humans, glyceraldehyde 3-phosphate is involved in the metabolic disorder called the transaldolase deficiency pathway. D-Glyceraldehyde 3-phosphate is expected to be in Cannabis as all living plants are known to produce and metabolize it.
Structure
Thumb
MOLSDFPDBSMILESInChI
Synonyms
ValueSource
2-Hydroxy-3-(phosphonooxy)propanalChEBI
3-PhosphoglyceraldehydeChEBI
DL-Glyceraldehyde 3-phosphateChEBI
GAPChEBI
Gliceraldehido-3-fosfatoChEBI
Glyceraldehyde 3-(dihydrogen phosphate)ChEBI
Glyceraldehyde-3-phosphateChEBI
Glycerinaldehyd-3-phosphatChEBI
Glyzerinaldehyd-3-phosphatChEBI
DL-Glyceraldehyde 3-phosphoric acidGenerator
Glyceraldehyde 3-(dihydrogen phosphoric acid)Generator
Glyceraldehyde-3-phosphoric acidGenerator
Glyceraldehyde 3-phosphoric acidGenerator
D-Glyceraldehyde 3-phosphoric acidHMDB
2-Hydroxy-3-(phosphonooxy)-propanalHMDB
D-Glyceraldehyde-3-pHMDB
Glyceraldehyde-3-pHMDB
Glyceraldehyde-pHMDB
Glyceraldehyde-phosphateHMDB
3 PhosphoglyceraldehydeHMDB
Glyceraldehyde 3 phosphateHMDB
Glyceraldehyde 3-phosphateMeSH, HMDB
Chemical FormulaC3H7O6P
Average Molecular Weight170.06
Monoisotopic Molecular Weight169.998
IUPAC Name(2-hydroxy-3-oxopropoxy)phosphonic acid
Traditional Nameglyceraldehyde 3 phosphate
CAS Registry Number91469-44-2
SMILES
OC(COP(O)(O)=O)C=O
InChI Identifier
InChI=1S/C3H7O6P/c4-1-3(5)2-9-10(6,7)8/h1,3,5H,2H2,(H2,6,7,8)
InChI KeyLXJXRIRHZLFYRP-UHFFFAOYSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as glyceraldehyde-3-phosphates. Glyceraldehyde-3-phosphates are compounds containing a glyceraldehyde substituted at position O3 by a phosphate group.
KingdomOrganic compounds
Super ClassOrganic oxygen compounds
ClassOrganooxygen compounds
Sub ClassCarbohydrates and carbohydrate conjugates
Direct ParentGlyceraldehyde-3-phosphates
Alternative Parents
Substituents
  • Glyceraldehyde-3-phosphate
  • Monoalkyl phosphate
  • Alkyl phosphate
  • Phosphoric acid ester
  • Organic phosphoric acid derivative
  • Alpha-hydroxyaldehyde
  • Secondary alcohol
  • Organic oxide
  • Hydrocarbon derivative
  • Carbonyl group
  • Aldehyde
  • Alcohol
  • Aliphatic acyclic compound
Molecular FrameworkAliphatic acyclic compounds
External Descriptors
Ontology
Not Available
Physical Properties
StateNot Available
Experimental Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
logPNot AvailableNot Available
Predicted Properties
PropertyValueSource
logP-1.7ALOGPS
logP-1.8ChemAxon
logS-0.92ALOGPS
pKa (Strongest Acidic)1.4ChemAxon
pKa (Strongest Basic)-3.8ChemAxon
Physiological Charge-2ChemAxon
Hydrogen Acceptor Count5ChemAxon
Hydrogen Donor Count3ChemAxon
Polar Surface Area104.06 ŲChemAxon
Rotatable Bond Count4ChemAxon
Refractivity30.33 m³·mol⁻¹ChemAxon
Polarizability12.61 ųChemAxon
Number of Rings0ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Spectra
EI-MS/GC-MS
TypeDescriptionSplash KeyView
GC-MSD-Glyceraldehyde 3-phosphate, non-derivatized, GC-MS Spectrumsplash10-0m5s-3952000000-862ad552658a2dad7631Spectrum
GC-MSD-Glyceraldehyde 3-phosphate, non-derivatized, GC-MS Spectrumsplash10-03dj-2943000000-879f36e9ffb61cdb7e7eSpectrum
GC-MSD-Glyceraldehyde 3-phosphate, non-derivatized, GC-MS Spectrumsplash10-0m5s-3952000000-862ad552658a2dad7631Spectrum
GC-MSD-Glyceraldehyde 3-phosphate, non-derivatized, GC-MS Spectrumsplash10-03dj-2943000000-879f36e9ffb61cdb7e7eSpectrum
Predicted GC-MSD-Glyceraldehyde 3-phosphate, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positivesplash10-0002-9300000000-7c325d284fb0e3770da5Spectrum
Predicted GC-MSD-Glyceraldehyde 3-phosphate, 1 TMS, Predicted GC-MS Spectrum - 70eV, Positivesplash10-00xs-9720000000-2a59591392eaadc8cb67Spectrum
MS/MS
TypeDescriptionSplash KeyView
MS/MSLC-MS/MS Spectrum - LC-ESI-QTOF , negativesplash10-002b-9000000000-6e7cef3b048204ad747c2017-09-14View Spectrum
MS/MSLC-MS/MS Spectrum - Orbitrap 0V, positivesplash10-00di-1900000000-f7a7b256e1a0b030f1682020-07-22View Spectrum
MS/MSLC-MS/MS Spectrum - Orbitrap 0V, positivesplash10-00di-2900000000-eacc8d6b246e46b2340f2020-07-22View Spectrum
MS/MSLC-MS/MS Spectrum - Orbitrap 1V, positivesplash10-00dj-4900000000-a66af0aa75aba70cb82a2020-07-22View Spectrum
MS/MSLC-MS/MS Spectrum - Orbitrap 1V, positivesplash10-006t-7900000000-8b419c2e8472f9f74a492020-07-22View Spectrum
MS/MSLC-MS/MS Spectrum - Orbitrap 2V, positivesplash10-006t-9600000000-6504648a31d96ef44d492020-07-22View Spectrum
MS/MSLC-MS/MS Spectrum - Orbitrap 2V, positivesplash10-0002-9400000000-5a167503e18109d4af5b2020-07-22View Spectrum
MS/MSLC-MS/MS Spectrum - Orbitrap 3V, positivesplash10-0002-9200000000-76cd396626689c9235be2020-07-22View Spectrum
MS/MSLC-MS/MS Spectrum - Orbitrap 3V, positivesplash10-0002-9100000000-9b592d8b0cba5a7af4c82020-07-22View Spectrum
MS/MSLC-MS/MS Spectrum - Orbitrap 4V, positivesplash10-0002-9100000000-7a7901afb70f6d8627c92020-07-22View Spectrum
MS/MSLC-MS/MS Spectrum - Orbitrap 4V, positivesplash10-0002-9000000000-bcb4ecbf7bc0e3ce31642020-07-22View Spectrum
MS/MSLC-MS/MS Spectrum - Orbitrap 5V, positivesplash10-0002-9000000000-13cecd1b3662f69b69d22020-07-22View Spectrum
MS/MSLC-MS/MS Spectrum - Orbitrap 6V, positivesplash10-0002-9000000000-ad2b828477c8005d6ec02020-07-22View Spectrum
MS/MSLC-MS/MS Spectrum - Orbitrap 7V, positivesplash10-0002-9000000000-c4278124075952af95f12020-07-22View Spectrum
MS/MSLC-MS/MS Spectrum - Orbitrap 9V, positivesplash10-0002-9000000000-4387fd6f7164cef7bd722020-07-22View Spectrum
MS/MSLC-MS/MS Spectrum - Orbitrap 11V, positivesplash10-0002-9000000000-4c200ed3c50ff96956b62020-07-22View Spectrum
MS/MSLC-MS/MS Spectrum - Orbitrap 13V, positivesplash10-0002-9000000000-c9b13016720f097cecbc2020-07-22View Spectrum
MS/MSLC-MS/MS Spectrum - Orbitrap 16V, positivesplash10-0002-9000000000-f2389881e7483c78942f2020-07-22View Spectrum
MS/MSLC-MS/MS Spectrum - n/a 11V, positivesplash10-0005-9700000000-3e08f8453aeb088eee032020-07-22View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-00di-4900000000-416f405681faaf7744862016-09-12View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-00di-9300000000-e5728592219561b9203c2016-09-12View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0a4i-9000000000-eeb354dbde88d3794c6d2016-09-12View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-016r-6900000000-50b19733dd05329d82c92016-09-12View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-004i-9000000000-22bcce954e030ff911ed2016-09-12View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-004i-9000000000-5dbce0b156c269157c002016-09-12View Spectrum
NMRNot Available
Pathways
Pathways
Protein Targets
EnzymesNot Available
TransportersNot Available
Metal BindingsNot Available
ReceptorsNot Available
Transcriptional FactorsNot Available
Concentrations Data
Not Available
HMDB IDHMDB0001112
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FoodDB IDFDB001619
KNApSAcK IDC00007285
Chemspider ID709
KEGG Compound IDC00661
BioCyc IDCPD0-2032
BiGG ID35637
Wikipedia Link3-phosphoglyceraldehyde
METLIN ID3294
PubChem Compound729
PDB IDNot Available
ChEBI ID17138
References
General ReferencesNot Available