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Bovine Metabolome Database



Showing metabocard for (S)-3,4-Dihydroxybutyric acid (BMDB00337)

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Version 1.0
Creation Date 2005-11-16 15:48:42
Update Date 2009-06-18 16:37:45
Accession Number BMDB00337
Common Name (S)-3,4-Dihydroxybutyric acid
Description 3,4-Dihydroxybutyric acid is a normal human urinary metabolite that is excreted in increased concentration in patients with succinic semialdehyde dehydrogenase (SSADH) deficiency. (PMID 12127325) Normal adults excrete 0.37 +/- 0.15 (SD) mmoles of 3,4-dihydroxybutyrate per 24 hr. The compound is also detectable in blood. The renal clearance of this compound is roughly equal that of creatinine.
Synonyms
  1. (S)-3,4-Dihydroxybutanoic acid
  2. (S)-3,4-Dihydroxy-butyric acid
  3. 2-Deoxytetronic acid
  4. 2-Deoxytetronate
  5. (S)-3,4-Dihydroxybutanoate
Chemical IUPAC Name 3,4-dihydroxybutanoic acid
Chemical Formula C4H8O4
Chemical Structure Structure
Chemical Taxonomy
Kingdom
  • Organic
Super Class
  • Organic acids
Class
  • Hydroxy Acids
Sub Class
  • Short chain dihydroxy acids
Family
  • Mammalian_Metabolite
Species
  • primary alcohol; secondary alcohol; 1,2-diol; carboxylic acid
Biofunction
Application
Source
  • Endogenous
Average Molecular Weight 120.104
Monoisotopic Molecular Weight 120.042259
Isomeric SMILES OCC(O)CC(O)=O
Canonical SMILES OCC(O)CC(O)=O
KEGG Compound ID Not Available
BioCyc ID 3-4DH3-4DHFLUORENE Link Image
BiGG ID Not Available
Wikipedia Link Not Available
METLIN ID Not Available
PubChem Compound 150929 Link Image
PubChem Substance 728458 Link Image
ChEBI ID Not Available
CAS Registry Number 51267-44-8
InChI Identifier InChI=1/C4H8O4/c5-2-3(6)1-4(7)8/h3,5-6H,1-2H2,(H,7,8)
Synthesis Reference Cho, Yik-haeng; Chun, Jongpil; Park, Youngmi; Roh, Kyoungrok; Yu, Hosung; Hwang, Daeil. Process for preparing optically pure (S)-3,4-dihydroxybutyric acid derivatives. PCT Int. Appl. (2000), 29 pp.
Melting Point (Experimental) Not Available
Experimental Water Solubility Not Available Source: PhysProp
Predicted Water Solubility 832.0 mg/mL [Predicted by ALOGPS] Calculated using ALOGPS
Physiological Charge -1
State Solid
Experimental LogP/Hydrophobicity Not Available Source: PhysProp
Predicted LogP/Hydrophobicity -1.54 [Predicted by ALOGPS]; -1.6 [Predicted by PubChem via XLOGP] Calculated using ALOGPS
Material Safety Data Sheet (MSDS) Not Available
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2D Structure
3D Structure
Experimental PDB ID Not Available
Experimental 1H NMR Spectrum Not Available
Experimental 13C NMR Spectrum Not Available
Experimental 13C HSQC Spectrum Not Available
Predicted 1H NMR Spectrum Show Image
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Predicted 13C NMR Spectrum Show Image
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Mass Spectrum Not Available
Simplified TOCSY Spectrum Not Available
BMRB Spectrum Not Available
Cellular Location Not Available
Biofluid Location Not Available
Tissue Location Not Available
Concentrations (Normal) Not Available
Concentrations (Abnormal) Not Available
Pathway Names Not Available
HMDB Pathways Not Available
KEGG Pathways Not Available
SimCell Pathways Not Available
General References Not Available