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Human Metabolome Database Version 2.5

 

Showing metabocard for Butanal (HMDB03543)

Legend: metabolite field enzyme field

Version 2.5
Creation Date 2006-08-13 00:25:38
Update Date 2009-05-05 20:59:40
Accession Number HMDB03543
Secondary Accession Numbers Not Available
Common Name Butanal
Description Butanal is an organic compound that is the aldehyde analog of butane. It is a colorless flammable liquid with an acrid smell. It is miscible with most organic solvents.(wikipedia) IN man, butanal is a biomarker for oxidative damage to lipids, proteins and DNA. (PubMed ID 15763951 )
Synonyms
  1. 1-Butanal
  2. Butaldehyde
  3. Butalyde
  4. Butanaldehyde
  5. Butyl aldehyde
  6. Butylaldehyde
  7. Butyral
  8. Butyraldehyd
  9. Butyraldehyde
  10. Butyric aldehyde
  11. Butyrylaldehyde
  12. butan-1-al
  13. n-Butanal
  14. n-Butyl aldehyde
  15. n-Butylaldehyde
  16. n-Butyraldehyde
Chemical IUPAC Name butanal
Chemical Formula C4H8O
Chemical Structure Structure
Chemical Taxonomy
Kingdom
  • Organic
Super Class
  • Ketones and aldehydes
Class
  • Aldehydes
Sub Class
  • Short chain aldehydes
Family
  • Mammalian Metabolite
Species
  • aldehyde
Biofunction
—
Application
—
Source
  • Endogenous
Average Molecular Weight 72.106
Monoisotopic Molecular Weight 72.057518
Isomeric SMILES CCCC=O
Canonical SMILES CCCC=O
KEGG Compound ID C01412 Link Image
BioCyc ID CPD-6121 Link Image
BiGG ID Not Available
Wikipedia Link Butanal Link Image
NuGOwiki Link HMDB03543 Link Image
Metagene Link HMDB03543 Link Image
METLIN ID 6947 Link Image
PubChem Compound 261 Link Image
PubChem Substance 3288060 Link Image
ChEBI ID 15743 Link Image
CAS Registry Number 123-72-8
InChI Identifier InChI=1/C4H8O/c1-2-3-4-5/h4H,2-3H2,1H3
Synthesis Reference Weizmann, Charles; Garrard, Stanley Frederick. Some condensations of butyl alcohol and butyraldehyde. Journal of the Chemical Society, Transactions (1920), 117 324-38.
Melting Point (Experimental) -99 oC
Experimental Water Solubility 71 mg/mL at 25 oC [UNION CARBIDE (1974)] Source: PhysProp
Predicted Water Solubility 50.9 mg/mL [Predicted by ALOGPS] Calculated using ALOGPS
Physiological Charge 0
State Liquid
Experimental LogP/Hydrophobicity 0.88 [HANSCH,C ET AL. (1995)] Source: PhysProp
Predicted LogP/Hydrophobicity 1.10 [Predicted by ALOGPS]; 1.2 [Predicted by PubChem via XLOGP] Calculated using ALOGPS
Material Safety Data Sheet (MSDS)
MOL File Show
SDF File Show
PDB File Show
2D Structure
3D Structure
Experimental PDB ID Not Available
Experimental 1H NMR Spectrum Download Spectrum
Download FID (Bruker)
Show Experimental Conditions Link Image
Experimental 13C NMR Spectrum Not Available
Experimental 13C HSQC Spectrum Download FID (Bruker)
Show Experimental Conditions Link Image
Predicted 1H NMR Spectrum Show Image
Show Peaklist
Predicted 13C NMR Spectrum Show Image
Show Peaklist
Mass Spectrum
Low Energy
Download File
Show Experimental Conditions Link Image
Medium Energy
Download File
Show Experimental Conditions Link Image
High Energy
Download File
Show Experimental Conditions Link Image
Simplified TOCSY Spectrum Not Available
BMRB Spectrum Not Available
Cellular Location
  • Mitochondria
Biofluid Location Not Available
Tissue Location
Tissue References
Blood —
Muscle —
Concentrations (Normal) Not Available
Concentrations (Abnormal) Not Available
Associated Disorders Not Available
OMIM ID Not Available
Pathways Not Available
General References
  1. Orhan H, van Holland B, Krab B, Moeken J, Vermeulen NP, Hollander P, Meerman JH: Evaluation of a multi-parameter biomarker set for oxidative damage in man: increased urinary excretion of lipid, protein and DNA oxidation products after one hour of exercise. Free Radic Res. 2004 Dec;38(12):1269-79. [PubMed Link Image]
  2. Holley AE, Walker MK, Cheeseman KH, Slater TF: Measurement of n-alkanals and hydroxyalkenals in biological samples. Free Radic Biol Med. 1993 Sep;15(3):281-9. [PubMed Link Image]
  3. Wikipedia Link Image
Metabolic Enzymes
  1. Retinol dehydrogenase 13
Enzyme 1 [top]
Enzyme 1 ID 8823
Enzyme 1 Name Retinol dehydrogenase 13
Enzyme 1 Synonyms Not Available
Enzyme 1 Gene Name RDH13
Enzyme 1 Protein Sequence >Retinol dehydrogenase 13 
MSRYLLPLSALGTVAGAAVLLKDYVTGGACPSKATIPGKTVIVTGANTGIGKQTALELAR
RGGNIILACRDMEKCEAAAKDIRGETLNHHVNARHLDLASLKSIREFAAKIIEEEERVDI
LINNAGVMRCPHWTTEDGFEMQFGVNHLGHFLLTNLLLDKLKASAPSRIINLSSLAHVAG
HIDFDDLNWQTRKYNTKAAYCQSKLAIVLFTKELSRRLQGSGVTVNALHPGVARTELGRH
TGIHGSTFSSTTLGPIFWLLVKSPELAAQPSTYLAVAEELADVSGKYFDGLKQKAPAPEA
EDEEVARRLWAESARLVGLEAPSVREQPLPR
Enzyme 1 Number of Residues 331
Enzyme 1 Molecular Weight 35933
Enzyme 1 Theoretical pI 8.24
Enzyme 1 GO Classification
Function
  • catalytic activity
  • oxidoreductase activity
Process
  • metabolism
  • physiological process
Component
—
Enzyme 1 General Function Lipid transport and metabolism
Enzyme 1 Specific Function Does not exhibit retinol dehydrogenase (RDH) activity in vitro
Enzyme 1 Pathways Not Available
Enzyme 1 Reactions Not Available
Enzyme 1 Pfam Domain Function
Enzyme 1 Signals
  • 1-17
Enzyme 1 Transmembrane Regions Not Available
Enzyme 1 Essentiality Not Available
Enzyme 1 GenBank ID Protein 22761451 Link Image
Enzyme 1 UniProtKB/Swiss-Prot ID Q8NBN7 Link Image
Enzyme 1 UniProtKB/Swiss-Prot Entry Name RDH13_HUMAN Link Image
Enzyme 1 PDB ID Not Available
Enzyme 1 Cellular Location Not Available
Enzyme 1 Gene Sequence >996 bp 
ATGAGCCGCTACCTGCTGCCGCTGTCGGCGCTGGGCACGGTAGCAGGCGCCGCCGTGCTG
CTCAAGGACTATGTCACCGGTGGGGCTTGCCCCAGCAAGGCCACCATCCCTGGGAAGACG
GTCATCGTGACGGGCGCCAACACAGGCATCGGGAAGCAGACCGCCTTGGAACTGGCCAGG
AGAGGAGGCAACATCATCCTGGCCTGCCGAGACATGGAGAAGTGTGAGGCGGCAGCAAAG
GACATCCGCGGGGAGACCCTCAATCACCATGTCAACGCCCGGCACCTGGACTTGGCTTCC
CTCAAGTCTATCCGAGTGTTTGCAGCAAAGATCATTGAAGAGGAGGAGCGAGTGGACATT
CTAATCAACAACGCGGGTGTGATGCGGTGCCCCCACTGGACCACCGAGGACGGCTTCGAG
ATGCAGTTTGGCGTTAACCACCTGGGTCACTTTCTCTTGACAAACTTGCTGCTGGACAAG
CTGAAAGCCTCAGCCCCTTCGCGGATCATCAACCTCTCGTCCCTGGCCCATGTTGCTGGG
CACATAGACTTTGACGACTTGAACTGGCAGACGAGGAAGTATAACACCAAAGCCGCCTAC
TGCCAGAGCAAGCTCGCCATCGTCCTCTTCACCAAGGAGCTGAGCCGGCGGCTGCAAGGC
TCTGGTGTGACTGTCAACGCCCTGCACCCCGGCGTGGCCAGGACAGAGCTGGGCAGACAC
ACGGGCATCCATGGCTCCACCTTCTCCAGCACCACACTCGGGCCCATCTTCTGGCTGCTG
GTCAAGAGCCCCGAGCTGGCCGCCCAGCCCAGCACATACCTGGCCGTGGCGGAGGAACTG
GCGGATGTTTCCGGAAAGTACTTCGATGGACTCAAACAGAAGGCCCCGGCCCCCGAGGCT
GAGGATGAGGAGGTGGCCCGGAGGCTTTGGGCTGAAAGTGCCCGCCTGGTGGGCTTAGAG
GCTCCCTCTGTGAGGGAGCAGCCCCTCCCCAGATAA
Enzyme 1 GenBank Gene ID AK075392 Link Image
Enzyme 1 GeneCard ID RDH13 Link Image
Enzyme 1 GenAtlas ID RDH13 Link Image
Enzyme 1 HGNC ID HGNC:19978 Link Image
Enzyme 1 Chromosome Location 19
Enzyme 1 Locus 19q13.42
Enzyme 1 SNPs SNPJam Report Link Image
Enzyme 1 General References
  1. Clark HF, Gurney AL, Abaya E, Baker K, Baldwin D, Brush J, Chen J, Chow B, Chui C, Crowley C, Currell B, Deuel B, Dowd P, Eaton D, Foster J, Grimaldi C, Gu Q, Hass PE, Heldens S, Huang A, Kim HS, Klimowski L, Jin Y, Johnson S, Lee J, Lewis L, Liao D, Mark M, Robbie E, Sanchez C, Schoenfeld J, Seshagiri S, Simmons L, Singh J, Smith V, Stinson J, Vagts A, Vandlen R, Watanabe C, Wieand D, Woods K, Xie MH, Yansura D, Yi S, Yu G, Yuan J, Zhang M, Zhang Z, Goddard A, Wood WI, Godowski P, Gray A: The secreted protein discovery initiative (SPDI), a large-scale effort to identify novel human secreted and transmembrane proteins: a bioinformatics assessment. Genome Res. 2003 Oct;13(10):2265-70. Epub 2003 Sep 15. [PubMed Link Image]
  2. Haeseleer F, Jang GF, Imanishi Y, Driessen CA, Matsumura M, Nelson PS, Palczewski K: Dual-substrate specificity short chain retinol dehydrogenases from the vertebrate retina. J Biol Chem. 2002 Nov 22;277(47):45537-46. Epub 2002 Sep 10. [PubMed Link Image]
Enzyme 1 Metabolite References Not Available