NAV

D-glyceraldehyde

Identification

Generic Name
D-glyceraldehyde
DrugBank Accession Number
DB02536
Background

Not Available

Type
Small Molecule
Groups
Experimental
Structure
3D
Similar Structures
Weight
Average: 90.0779
Monoisotopic: 90.031694058
Chemical Formula
C3H6O3
Synonyms
  • D-(+)-glyceraldehyde
  • D-2,3-dihydroxypropanal
  • D-2,3-dihydroxypropionaldehyde
  • D-aldotriose
  • D-glycerose
  • Triose
External IDs
  • NSC-91534
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Pharmacology

Indication

Not Available

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Pharmacodynamics

Not Available

Mechanism of action
Not Available
Absorption

Not Available

Volume of distribution

Not Available

Protein binding

Not Available

Metabolism
Not Available
Route of elimination

Not Available

Half-life

Not Available

Clearance

Not Available

Adverse Effects
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Toxicity

Not Available

Pathways
Not Available
Pharmacogenomic Effects/ADRs
Not Available

Interactions

Drug Interactions
This information should not be interpreted without the help of a healthcare provider. If you believe you are experiencing an interaction, contact a healthcare provider immediately. The absence of an interaction does not necessarily mean no interactions exist.
Not Available
Food Interactions
Not Available

Categories

Drug Categories
Not Available
Chemical TaxonomyProvided by Classyfire
Description
This compound belongs to the class of organic compounds known as monosaccharides. These are compounds containing one carbohydrate unit not glycosidically linked to another such unit, and no set of two or more glycosidically linked carbohydrate units. Monosaccharides have the general formula CnH2nOn.
Kingdom
Organic compounds
Super Class
Organic oxygen compounds
Class
Organooxygen compounds
Sub Class
Carbohydrates and carbohydrate conjugates
Direct Parent
Monosaccharides
Alternative Parents
Alpha-hydroxyaldehydes / Secondary alcohols / 1,2-diols / Short-chain aldehydes / Primary alcohols / Organic oxides / Hydrocarbon derivatives
Substituents
1,2-diol / Alcohol / Aldehyde / Aliphatic acyclic compound / Alpha-hydroxyaldehyde / Carbonyl group / Hydrocarbon derivative / Monosaccharide / Organic oxide / Primary alcohol
Molecular Framework
Aliphatic acyclic compounds
External Descriptors
glyceraldehyde (CHEBI:17378) / Aldoses (C00577)
Affected organisms
Not Available

Chemical Identifiers

UNII
41A680M0WB
CAS number
453-17-8
InChI Key
MNQZXJOMYWMBOU-VKHMYHEASA-N
InChI
InChI=1S/C3H6O3/c4-1-3(6)2-5/h1,3,5-6H,2H2/t3-/m0/s1
IUPAC Name
(2R)-2,3-dihydroxypropanal
SMILES
OC[C@@H](O)C=O

References

General References
Not Available
KEGG Compound
C00577
PubChem Compound
79014
PubChem Substance
46508159
ChemSpider
71347
ChEBI
17378
ZINC
ZINC000000895313
PDBe Ligand
3GR
Wikipedia
Glyceraldehyde
PDB Entries
1t5e / 1w3t / 3kwm / 3v36 / 4b5s / 5tg4 / 8adq / 8waa

Clinical Trials

Clinical Trials
PhaseStatusPurposeConditionsCount

Pharmacoeconomics

Manufacturers
Not Available
Packagers
Not Available
Dosage Forms
Not Available
Prices
Not Available
Patents
Not Available

Properties

State
Solid
Experimental Properties
PropertyValueSource
melting point (°C)145 °CPhysProp
Predicted Properties
PropertyValueSource
Water Solubility814.0 mg/mLALOGPS
logP-1.6ALOGPS
logP-1.7Chemaxon
logS0.96ALOGPS
pKa (Strongest Acidic)12.84Chemaxon
pKa (Strongest Basic)-3Chemaxon
Physiological Charge0Chemaxon
Hydrogen Acceptor Count3Chemaxon
Hydrogen Donor Count2Chemaxon
Polar Surface Area57.53 Å2Chemaxon
Rotatable Bond Count2Chemaxon
Refractivity19.46 m3·mol-1Chemaxon
Polarizability8.05 Å3Chemaxon
Number of Rings0Chemaxon
Bioavailability1Chemaxon
Rule of FiveYesChemaxon
Ghose FilterNoChemaxon
Veber's RuleNoChemaxon
MDDR-like RuleNoChemaxon
Predicted ADMET Features
PropertyValueProbability
Human Intestinal Absorption+0.9766
Blood Brain Barrier+0.6463
Caco-2 permeable-0.7773
P-glycoprotein substrateNon-substrate0.7422
P-glycoprotein inhibitor INon-inhibitor0.9235
P-glycoprotein inhibitor IINon-inhibitor0.9288
Renal organic cation transporterNon-inhibitor0.9379
CYP450 2C9 substrateNon-substrate0.8786
CYP450 2D6 substrateNon-substrate0.9002
CYP450 3A4 substrateNon-substrate0.7848
CYP450 1A2 substrateNon-inhibitor0.8437
CYP450 2C9 inhibitorNon-inhibitor0.9509
CYP450 2D6 inhibitorNon-inhibitor0.9596
CYP450 2C19 inhibitorNon-inhibitor0.9163
CYP450 3A4 inhibitorNon-inhibitor0.9509
CYP450 inhibitory promiscuityLow CYP Inhibitory Promiscuity0.9652
Ames testNon AMES toxic0.8007
CarcinogenicityNon-carcinogens0.5916
BiodegradationReady biodegradable0.9358
Rat acute toxicity1.0398 LD50, mol/kg Not applicable
hERG inhibition (predictor I)Weak inhibitor0.9839
hERG inhibition (predictor II)Non-inhibitor0.9459
ADMET data is predicted using admetSAR, a free tool for evaluating chemical ADMET properties. (23092397)

Spectra

Mass Spec (NIST)
Not Available
Spectra
SpectrumSpectrum TypeSplash Key
GC-MS Spectrum - GC-MS (1 MEOX; 2 TMS)GC-MSsplash10-0uk9-3900000000-bf30db5c00007a2fa431
GC-MS Spectrum - GC-MS (1 MEOX; 2 TMS)GC-MSsplash10-0w90-2910000000-19f71d420e605faa1ca8
Predicted GC-MS Spectrum - GC-MSPredicted GC-MSsplash10-03gl-9000000000-04537fb12b74f4857059
Predicted MS/MS Spectrum - 10V, Positive (Annotated)Predicted LC-MS/MSsplash10-0005-9000000000-23cb90a5f5fba59df988
Predicted MS/MS Spectrum - 10V, Negative (Annotated)Predicted LC-MS/MSsplash10-0a4i-9000000000-3939b07f253eef47699a
Predicted MS/MS Spectrum - 20V, Negative (Annotated)Predicted LC-MS/MSsplash10-0a4i-9000000000-3cf5bb5ac94333cee4f3
Predicted MS/MS Spectrum - 20V, Positive (Annotated)Predicted LC-MS/MSsplash10-0005-9000000000-7ac84d0b1babe1610578
Predicted MS/MS Spectrum - 40V, Negative (Annotated)Predicted LC-MS/MSsplash10-052f-9000000000-a29438405a99421d8d70
Predicted MS/MS Spectrum - 40V, Positive (Annotated)Predicted LC-MS/MSsplash10-0006-9000000000-b63f6090aeb7dd7076e2
1H NMR Spectrum1D NMRNot Applicable
13C NMR Spectrum1D NMRNot Applicable
Predicted 1H NMR Spectrum1D NMRNot Applicable
Predicted 13C NMR Spectrum1D NMRNot Applicable
Chromatographic Properties
Collision Cross Sections (CCS)
AdductCCS Value (Å2)Source typeSource
[M-H]-108.1062215
predicted
DarkChem Lite v0.1.0
[M-H]-116.99771
predicted
DeepCCS 1.0 (2019)
[M+H]+107.9314215
predicted
DarkChem Lite v0.1.0
[M+H]+119.148834
predicted
DeepCCS 1.0 (2019)
[M+Na]+108.2641215
predicted
DarkChem Lite v0.1.0
[M+Na]+127.7223
predicted
DeepCCS 1.0 (2019)

Drug created at June 13, 2005 13:24 / Updated at August 01, 2020 13:43