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Bovine Rumen Metabolome Database



Showing metabocard for Butyryl-CoA (RMDB01088)

Legend: metabolite field enzyme field

Version 1.0
Creation Date 2005-11-16 15:48:42
Update Date 2009-10-28 15:05:53
Accession Number RMDB01088
Common Name Butyryl-CoA
Description Butyryl-CoA is an intermediate in the metabolism of Butanoate. It is a substrate for Acyl-coenzyme A oxidase 3 (peroxisomal), 3-ketoacyl-CoA thiolase (mitochondrial), 3-ketoacyl-CoA thiolase (peroxisomal), Acyl-coenzyme A oxidase 1 (peroxisomal), Acyl-CoA dehydrogenase (medium-chain specific, mitochondrial), Acyl-CoA dehydrogenase (long-chain specific, mitochondrial), Acyl-coenzyme A oxidase 2 (peroxisomal), Acetyl-CoA acetyltransferase (mitochondrial), Acetyl-CoA acetyltransferase (cytosolic), Acyl-CoA dehydrogenase (short-chain specific, mitochondrial) and Trifunctional enzyme beta subunit (mitochondrial).
Synonyms
  1. butanoyl-CoA
  2. butyryl-CoA
  3. butyryl-coenzyme A
  4. butanoyl-Coenzyme A
Chemical IUPAC Name [5-(6-aminopurin-9-yl)-2-[[[[3-[2-(2-butanoylsulfanylethylcarbamoyl)ethylcarbamoyl]-3-hydroxy-2,2-dimethyl-propoxy]-hydroxy-phosphoryl]oxy-hydroxy-pho
sphoryl]oxymethyl]-4-hydroxy-oxolan-3-yl]oxyphosphonic acid
Chemical Formula C25H42N7O17P3S
Chemical Structure Structure
Chemical Taxonomy
Kingdom
  • Organic
Super Class
  • Nucleosides and Nucleoside conjugates
Class
  • Coenzyme A Derivatives
Sub Class
  • Short chain acyl CoAs
Family
  • Mammalian_Metabolite
Species
  • secondary alcohol; primary amine; primary aromatic amine; secondary carboxylic acid amide; thiocarboxylic acid ester; phosphoric acid ester; aromatic compound; heterocyclic compound
Biofunction
  • Component of Butanoate metabolism; Component of Fatty acid metabolism
Application
Source
  • Endogenous
Average Molecular Weight 837.624
Monoisotopic Molecular Weight 837.157104
Isomeric SMILES CC(C)C(=O)SCCNC(=O)CCNC(=O)C(O)C(C)(C)COP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(O)(O)=O)N1C=NC2=C1N=CN=C2N
Canonical SMILES CC(C)C(=O)SCCNC(=O)CCNC(=O)C(O)C(C)(C)COP(O)(=O)OP(O)(=O)OCC1OC(C(O)C1OP(O)(O)=O)N1C=NC2=C1N=CN=C2N
KEGG Compound ID C00136 Link Image
BioCyc ID CPD-12174 Link Image
BiGG ID 33988 Link Image
Wikipedia Link Butyryl-CoA Link Image
METLIN ID 5996 Link Image
PubChem Compound 122283 Link Image
PubChem Substance 10240007 Link Image
ChEBI ID 57371 Link Image
CAS Registry Number 2140-48-9
InChI Identifier InChI=1/C25H42N7O17P3S/c1-13(2)24(37)53-8-7-27-15(33)5-6-28-22(36)19(35)25(3,4)10-46-52(43,44)49-51(41,42)45-9-14-18(48-50(38,39)40)17(34)23(47-14)32-12-31-16-20(26)29-11-30-21(16)32/h11-14,17-19,23,34-35H,5-10H2,1-4H3,(H,27,33)(H,28,36)(H,41,42)(H,43,44)(H2,26,29,30)(H2,38,39,40)/t14-,17-,18-,19?,23-/m1/s1
Synthesis Reference Not Available
Melting Point (Experimental) Not Available
Experimental Water Solubility Not Available Source: PhysProp
Predicted Water Solubility 3.87 mg/mL [Predicted by ALOGPS] Calculated using ALOGPS
Physiological Charge -4
State Solid
Experimental LogP/Hydrophobicity Not Available Source: PhysProp
Predicted LogP/Hydrophobicity -0.31 [Predicted by ALOGPS]; -5.2 [Predicted by PubChem via XLOGP] Calculated using ALOGPS
Material Safety Data Sheet (MSDS) Not Available
MOL File Show Link Image
SDF File Show Link Image
PDB File Show Link Image
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
Show Peaklist
Predicted 13C NMR Spectrum Show Image
Show Peaklist
Mass Spectrum Not Available
Simplified TOCSY Spectrum Not Available
BMRB Spectrum Not Available
Cellular Location
  • Cytoplasm (Predicted from LogP)
  • mitochondria
Biofluid Location
  • Rumen
  • Urine
Tissue Location
Concentrations (Normal)
Biofluid Rumen
Value 3.40+/-0.78 uM
Age N/A
Sex Both
Condition Normal
Breed Not Available
Experimental Condition Not Available
Comments Not Available
References
Concentrations (Abnormal) Not Available
Pathway Names Not Available
HMDB Pathways Not Available
KEGG Pathways Not Available
SimCell Pathways Not Available
General References
  1. Wikipedia Link Image
Metabolic Enzymes
  1. Short-chain specific acyl-CoA dehydrogenase, mitochondrial
Enzyme 1 [top]
Enzyme 1 ID 788
Enzyme 1 Name Short-chain specific acyl-CoA dehydrogenase, mitochondrial
Enzyme 1 Synonyms
  1. SCAD
  2. Butyryl-CoA dehydrogenase
Enzyme 1 Gene Name ACADS
Enzyme 1 Protein Sequence >Short-chain specific acyl-CoA dehydrogenase, mitochondrial
MAATLLARACGLVRGAPWPWGWRRLHTVYQSVELPETHQMLRQTCRDFAEKELFPIAAQV
DKEHRFPAAQVKKMGELGLMAMNVPEELSGAGLDYLAYSIAMEEISRGCASTGVIMSVNN
SLYLGPILKFGTKEQKQQWVAPFTSGDKIGCFALSEPGNGSDAGAAATTARADGDSWVLS
GTKAWITNAWEASAVVVFASTDRSLHNKGISAFLVPMPTPGLTLGKKEDKLGIRASSTAN
LIFEDRRIPKDSLLGEPGLGFKIAMQTLDTGRIGIASQALGIAQAALDCAVTYAENRSAF
GAPLTKLQAIQFKLADMALALESARLLTWRAAMLKDNKKPFTKEAAMAKLAASEAATAIT
HQAMQILGGMGYVKEMPAERHYRDARITEIYEGTSEIQRLVVAGHLLKSYRS
Enzyme 1 Number of Residues 412
Enzyme 1 Molecular Weight 44551.9
Enzyme 1 Theoretical pI 8.89
Enzyme 1 GO Classification
Function
Process
Component
Enzyme 1 General Function Lipid transport and metabolism
Enzyme 1 Specific Function Butanoyl-CoA + acceptor = 2-butenoyl-CoA + reduced acceptor
Enzyme 1 Pathways
  • Lipid metabolism
  • mitochondrial fatty acid beta- oxidation
Enzyme 1 Reactions Not Available
Enzyme 1 Pfam Domain Function
Enzyme 1 Signals
  • None
Enzyme 1 Transmembrane Regions
  • None
Enzyme 1 Essentiality Not Available
Enzyme 1 GenBank ID Protein 73587179 Link Image
Enzyme 1 UniProtKB/Swiss-Prot ID Q3ZBF6 Link Image
Enzyme 1 UniProtKB/Swiss-Prot Entry Name ACADS_BOVIN Link Image
Enzyme 1 PDB ID 1JQI Link Image
Enzyme 1 PDB File Show
Enzyme 1 3D Structure
Enzyme 1 Cellular Location Not Available
Enzyme 1 Gene Sequence >1239 bp
ATGGCTGCCACGCTGCTCGCCCGGGCCTGTGGCCTTGTCCGCGGAGCCCCCTGGCCTTGG
GGCTGGCGTCGCCTACATACCGTCTACCAGTCTGTTGAACTGCCCGAGACTCACCAGATG
CTGCGGCAGACGTGCCGCGACTTTGCCGAGAAGGAGCTCTTTCCCATCGCAGCCCAGGTG
GACAAGGAGCATCGCTTCCCAGCAGCTCAGGTGAAGAAGATGGGCGAGCTGGGGCTTATG
GCCATGAATGTGCCCGAGGAGCTCAGCGGAGCCGGCCTTGATTACCTGGCCTACTCCATC
GCCATGGAGGAGATCAGCCGGGGCTGTGCCTCCACGGGAGTCATCATGAGTGTCAACAAT
TCCCTCTACTTAGGGCCCATCCTGAAGTTCGGCACCAAGGAGCAGAAGCAGCAGTGGGTT
GCTCCCTTCACTAGTGGTGACAAAATTGGCTGCTTTGCCCTCAGTGAACCAGGGAACGGC
AGCGACGCAGGGGCCGCGGCCACCACCGCGCGGGCAGACGGTGACTCGTGGGTCCTGAGT
GGCACCAAGGCCTGGATCACCAACGCCTGGGAGGCCTCGGCCGTAGTGGTCTTCGCCAGC
ACCGACAGATCCTTGCATAACAAGGGCATCAGTGCCTTCCTGGTCCCCATGCCCACACCC
GGCCTCACGCTGGGGAAGAAGGAAGACAAGCTGGGCATCCGGGCCTCGTCCACGGCCAAC
CTCATCTTCGAGGACCGTCGCATCCCCAAGGACAGCCTGCTGGGGGAGCCGGGGCTGGGC
TTCAAGATCGCCATGCAAACCCTGGACACGGGCCGCATCGGCATCGCCTCCCAGGCCCTG
GGCATTGCCCAGGCCGCCCTGGACTGTGCTGTGACCTACGCGGAGAACCGCAGTGCTTTC
GGGGCGCCCCTCACCAAGCTGCAGGCCATCCAGTTCAAGTTGGCGGACATGGCCCTCGCC
CTGGAGAGTGCCCGGCTGCTGACCTGGCGCGCTGCCATGCTGAAGGACAACAAAAAGCCT
TTCACCAAGGAGGCGGCAATGGCCAAGCTGGCTGCATCGGAGGCCGCAACTGCCATCACC
CACCAGGCCATGCAGATCCTGGGCGGCATGGGCTACGTGAAGGAGATGCCAGCCGAGCGG
CACTACCGCGACGCCCGCATCACCGAGATTTATGAAGGCACCAGTGAGATCCAGAGGCTC
GTGGTCGCCGGGCACCTGCTCAAGAGCTACCGGAGCTGA
Enzyme 1 GenBank Gene ID BC103365 Link Image
Enzyme 1 GeneCard ID ACADS Link Image
Enzyme 1 GenAtlas ID Not Available
Enzyme 1 HGNC ID Not Available
Enzyme 1 Chromosome Location Chromosome:1
Enzyme 1 Locus 12q22-qter
Enzyme 1 SNPs SNPJam Report Link Image
Enzyme 1 General References Not Available
Enzyme 1 Metabolite References Not Available