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Bovine Metabolome Database



Showing metabocard for (S)-3-Hydroxytetradecanoyl-CoA (BMDB03934)

Legend: metabolite field enzyme field

Version 1.0
Creation Date 2006-08-13 08:28:33
Update Date 2009-05-05 20:59:47
Accession Number BMDB03934
Common Name (S)-3-Hydroxytetradecanoyl-CoA
Description (S)-3-Hydroxytetradecanoyl-CoA is an intermediate in Fatty acid elongation in mitochondria. (S)-3-Hydroxytetradecanoyl-CoA is the 7th to last step in the synthesis of Hexadecanoic acid and is converted from 3-Oxotetradecanoyl-CoA via the enzyme long-chain 3-hydroxyacyl-CoA dehydrogenase (EC 1.1.1.211). It is then converted to trans-Tetradec-2-enoyl-CoA via the enzyme enoyl-CoA hydratase (EC 4.2.1.17).
Synonyms
  1. (S)-3-Hydroxytetradecanoyl-Coenzyme A.
  2. (S)-3-Hydroxytetradecanoyl-CoA.
Chemical IUPAC Name [(2R,3R,4R,5R)-5-(6-aminopurin-9-yl)-4-hydroxy-2-[[hydroxy-[hydroxy-[3-hydroxy-3-[2-[2-[(3S)-3-hydroxytetradecanoyl]sulfanylethylcarbamoyl]ethylcarbamoyl]-2,2-dimethyl-propoxy]phosphoryl]oxy-phosphoryl]oxymethyl]oxolan-3-yl]oxyphosphonic acid
Chemical Formula C35H62N7O18P3S
Chemical Structure Structure
Chemical Taxonomy
Kingdom
  • Organic
Super Class
  • Nucleosides and Nucleoside conjugates
Class
  • Coenzyme A Derivatives
Sub Class
  • Medium 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
Application
Source
  • Endogenous
Average Molecular Weight 993.889
Monoisotopic Molecular Weight 993.308472
Isomeric SMILES CCCCCCCCCCC[C@H](O)CC(=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=C(N)N=CN=C12
Canonical SMILES CCCCCCCCCCCC(O)CC(=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=C(N)N=CN=C12
KEGG Compound ID C05260 Link Image
BioCyc ID Not Available
BiGG ID Not Available
Wikipedia Link Not Available
METLIN ID Not Available
PubChem Compound 440602 Link Image
PubChem Substance 7647 Link Image
ChEBI ID 27466 Link Image
CAS Registry Number Not Available
InChI Identifier InChI=1/C35H62N7O18P3S/c1-4-5-6-7-8-9-10-11-12-13-23(43)18-26(45)64-17-16-37-25(44)14-15-38-33(48)30(47)35(2,3)20-57-63(54,55)60-62(52,53)56-19-24-29(59-61(49,50)51)28(46)34(58-24)42-22-41-27-31(36)39-21-40-32(27)42/h21-24,28-30,34,43,46-47H,4-20H2,1-3H3,(H,37,44)(H,38,48)(H,52,53)(H,54,55)(H2,36,39,40)(H2,49,50,51)/t23-,24+,28+,29+,30?,34+/m0/s1
Synthesis Reference Not Available
Melting Point (Experimental) Not Available
Experimental Water Solubility Not Available Source: PhysProp
Predicted Water Solubility 2.33 mg/mL [Predicted by ALOGPS] Calculated using ALOGPS
Physiological Charge -4
State Solid
Experimental LogP/Hydrophobicity 0.581 Source: PhysProp
Predicted LogP/Hydrophobicity 1.19 [Predicted by ALOGPS] Calculated using ALOGPS
Material Safety Data Sheet (MSDS) Not Available
MOL File Show
SDF File Show
PDB File Show
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 Not Available
Not Available
Predicted 13C NMR Spectrum Not Available
Not Available
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
  • Fatty Acid Elongation In Mitochondria
  • Fatty Acid Metabolism
HMDB Pathways
Name Fatty Acid Elongation In Mitochondria
Image Show Link Image
Name Fatty Acid Metabolism
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KEGG Pathways
Name Fatty Acid Elongation In Mitochondria
Image Show Link Image
Name Fatty Acid Metabolism
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SimCell Pathways
Name Fatty Acid Elongation In Mitochondria
Image Show Link Image
Graph
SBML
Name Fatty Acid Metabolism
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Graph
SBML
General References Not Available