Record Information
Version1.0
Creation date2011-09-21 00:40:42 UTC
Update date2019-11-26 03:21:13 UTC
Primary IDFDB024155
Secondary Accession NumbersNot Available
Chemical Information
FooDB NameTartronate semialdehyde
DescriptionTartronate semialdehyde, also known as 2-hydroxy-3-oxopropanoate, belongs to the class of organic compounds known as monosaccharides. Monosaccharides 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. Tartronate semialdehyde exists in all living organisms, ranging from bacteria to humans. Tartronate semialdehyde has been detected, but not quantified in, several different foods, such as kumquats (Fortunella), horned melons (Cucumis metuliferus), other soy product, jew's ears (Auricularia auricula-judae), and spinaches (Spinacia oleracea). This could make tartronate semialdehyde a potential biomarker for the consumption of these foods. Based on a literature review very few articles have been published on Tartronate semialdehyde.
CAS Number2480-77-5
Structure
Thumb
Synonyms
Predicted Properties
PropertyValueSource
Water Solubility327 g/LALOGPS
logP-0.92ALOGPS
logP-1.2ChemAxon
logS0.5ALOGPS
pKa (Strongest Acidic)3.04ChemAxon
pKa (Strongest Basic)-4.5ChemAxon
Physiological Charge-1ChemAxon
Hydrogen Acceptor Count4ChemAxon
Hydrogen Donor Count2ChemAxon
Polar Surface Area74.6 ŲChemAxon
Rotatable Bond Count2ChemAxon
Refractivity19.4 m³·mol⁻¹ChemAxon
Polarizability8.1 ųChemAxon
Number of Rings0ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Chemical FormulaC3H4O4
IUPAC name2-hydroxy-3-oxopropanoic acid
InChI IdentifierInChI=1S/C3H4O4/c4-1-2(5)3(6)7/h1-2,5H,(H,6,7)
InChI KeyQWBAFPFNGRFSFB-UHFFFAOYSA-N
Isomeric SMILESOC(C=O)C(O)=O
Average Molecular Weight104.0615
Monoisotopic Molecular Weight104.010958616
Classification
Description Belongs to the class of organic compounds known as monosaccharides. Monosaccharides 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.
KingdomOrganic compounds
Super ClassOrganic oxygen compounds
ClassOrganooxygen compounds
Sub ClassCarbohydrates and carbohydrate conjugates
Direct ParentMonosaccharides
Alternative Parents
Substituents
  • Alpha-hydroxy acid
  • Hydroxy acid
  • 1,3-dicarbonyl compound
  • Monosaccharide
  • Alpha-hydroxyaldehyde
  • Secondary alcohol
  • Carboxylic acid derivative
  • Carboxylic acid
  • Monocarboxylic acid or derivatives
  • Aldehyde
  • Alcohol
  • Carbonyl group
  • Organic oxide
  • Hydrocarbon derivative
  • Short-chain aldehyde
  • Aliphatic acyclic compound
Molecular FrameworkAliphatic acyclic compounds
External Descriptors
Ontology
Disposition

Route of exposure:

Source:

Physico-Chemical Properties
Physico-Chemical Properties - Experimental
Spectra
Spectra
EI-MS/GC-MS
TypeDescriptionSplash KeyView
Predicted GC-MSTartronate semialdehyde, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positivesplash10-052f-9000000000-a60f01ed6b22e180e045Spectrum
Predicted GC-MSTartronate semialdehyde, 2 TMS, Predicted GC-MS Spectrum - 70eV, Positivesplash10-00ac-9440000000-afd8c910b7b1f49d2e62Spectrum
Predicted GC-MSTartronate semialdehyde, non-derivatized, Predicted GC-MS Spectrum - 70eV, PositiveNot AvailableSpectrum
Predicted GC-MSTartronate semialdehyde, non-derivatized, Predicted GC-MS Spectrum - 70eV, PositiveNot AvailableSpectrum
MS/MS
TypeDescriptionSplash KeyView
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0a4r-9500000000-f812e132ac3b2e7366372015-09-15View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0a4r-9100000000-ceca81538df1215a85f72015-09-15View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0a4u-9000000000-9d63dd3b34de8e05e06e2015-09-15View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-0udi-6900000000-e9845cd50bf0a0e27a712015-09-15View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0pc0-9200000000-a8bdb790ea1f2037fb612015-09-15View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0a4i-9000000000-3b924f51c31faa2a9e9a2015-09-15View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-0zi3-9300000000-607c03f7e8cd6716e11d2021-09-25View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0006-9000000000-f440bef0a5740a66164c2021-09-25View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0006-9000000000-87a1803920534b6e560e2021-09-25View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0a4u-9100000000-46786392dfaa1185c6632021-09-25View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-066u-9000000000-5de8c87d45a4af20988e2021-09-25View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0006-9000000000-034038c78b2eda187f412021-09-25View Spectrum
NMRNot Available
ChemSpider ID1090
ChEMBL IDNot Available
KEGG Compound IDC01146
Pubchem Compound ID1122
Pubchem Substance IDNot Available
ChEBI ID16992
Phenol-Explorer IDNot Available
DrugBank IDNot Available
HMDB IDHMDB06938
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
Processing...
Biological Effects and Interactions
Health Effects / BioactivitiesNot Available
Enzymes
PathwaysNot Available
MetabolismNot Available
BiosynthesisNot Available
Organoleptic Properties
FlavoursNot Available
Files
MSDSNot Available
References
Synthesis ReferenceNot Available
General ReferenceNot Available
Content Reference