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Bovine Metabolome Database



Showing metabocard for 3-trans,5-cis-Octadienoyl-CoA (BMDB02185)

Legend: metabolite field enzyme field

Version 1.0
Creation Date 2006-05-22 15:17:40
Update Date 2009-05-05 20:59:10
Accession Number BMDB02185
Common Name 3-trans,5-cis-Octadienoyl-CoA
Description 3-trans,5-cis-Octadienoyl-CoA is a metabolite formed during the beta-oxidation of unsaturated fatty acids with double bonds extending from odd-numbered carbon atoms by mitochondrial delta 3,delta 2-enoyl-CoA isomerase (EC 5.3.3.8) from 2-trans-5-cis-octadienoyl-CoA. 2-trans-5-cis-octadienoyl-CoA is formed by medium-chain acyl-CoA dehydrogenase (EC 1.3.99.3) from 5-cis-Octenoyl-CoA, a putative metabolite of linolenic acid.(PMID 1495956)
Synonyms
  1. S-[(3E,5Z)-3,5-octadienoate Coenzyme A
  2. S-[(3E,5Z)-3,5-octadienoate CoA
  3. S-[(3E,5Z)-3,5-octadienoic acid
  4. S-[(3E,5Z)-3,5-octadienoate
Chemical IUPAC Name Not Available
Chemical Formula C30H48N7O16P3S
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; phosphonic acid derivative ; phosphonic acid; alkene; aromatic compound; heterocyclic compound
Biofunction
  • Lipid biosynthesis, Fatty acid transport
Application
Source
  • Endogenous
Average Molecular Weight 887.726
Monoisotopic Molecular Weight 887.209106
Isomeric SMILES CCCC=C/C=C/C(=O)SCCNC(=O)CCNC(=O)C(O)C(C)(C)COP(O)(=O)OP(O)(=O)OC[C@H]1OC([C@H](O)[C@@H]1CP(O)(O)=O)N1C=NC2=C(N)N=CN=C12
Canonical SMILES CCCC=CC=CC(=O)SCCNC(=O)CCNC(=O)C(O)C(C)(C)COP(O)(=O)OP(O)(=O)OCC1OC(C(O)C1CP(O)(O)=O)N1C=NC2=C(N)N=CN=C12
KEGG Compound ID Not Available
BioCyc ID Not Available
BiGG ID Not Available
Wikipedia Link Not Available
METLIN ID 6533 Link Image
PubChem Compound Not Available
PubChem Substance Not Available
ChEBI ID Not Available
CAS Registry Number 214769-63-8
InChI Identifier InChI=1/C30H48N7O16P3S/c1-4-5-6-7-8-9-22(39)57-13-12-32-21(38)10-11-33-28(42)25(41)30(2,3)16-51-56(48,49)53-55(46,47)50-14-20-19(15-54(43,44)45)24(40)29(52-20)37-18-36-23-26(31)34-17-35-27(23)37/h6-9,17-20,24-25,29,40-41H,4-5,10-16H2,1-3H3,(H,32,38)(H,33,42)(H,46,47)(H,48,49)(H2,31,34,35)(H2,43,44,45)/b7-6-,9-8+/t19-,20-,24-,25?,29+/m1/s1
Synthesis Reference Yang et al. Journal of Biological Chemistry (1986) 261(26):12238-43.
Melting Point (Experimental) Not Available
Experimental Water Solubility Not Available Source: PhysProp
Predicted Water Solubility 2.98 mg/mL [Predicted by ALOGPS] Calculated using ALOGPS
Physiological Charge -3
State Solid
Experimental LogP/Hydrophobicity Not Available Source: PhysProp
Predicted LogP/Hydrophobicity 0.47 [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 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