3-dehydrocarnityl CoA (PAMDB100018)

IdentificationTaxonomyPhysical PropertiesBiological PropertiesSpectraConcentrationsLinksReferencesEnzymes Transporters
Proteins (3280)
Record Information
Version 1.0
Update Date 1/22/2018 11:54:54 AM
Metabolite IDPAMDB100018
Identification
Name: 3-dehydrocarnityl CoA
Description:An acyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of 3-dehydrocarnitine.
Structure
Thumb
🔍MOLSDFPDBSMILESInChIView Structure
Synonyms:
  • 3-dehydrocarnityl coenzyme A
Chemical Formula: C28H48N8O18P3S
Average Molecular Weight: 909.709
Monoisotopic Molecular Weight: 909.202
InChI Key: QNOIWONXQXNHSB-SVHODSNWSA-O
InChI:InChI=1S/C28H47N8O18P3S/c1-28(2,23(41)26(42)31-7-6-18(38)30-8-9-58-19(39)10-16(37)11-36(3,4)5)13-51-57(48,49)54-56(46,47)50-12-17-22(53-55(43,44)45)21(40)27(52-17)35-15-34-20-24(29)32-14-33-25(20)35/h14-15,17,21-23,27,40-41H,6-13H2,1-5H3,(H7-,29,30,31,32,33,38,42,43,44,45,46,47,48,49)/p-3/t17-,21-,22-,23+,27-/m1/s1
CAS number: Not Available
IUPAC Name:[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-4-hydroxy-2-[[[[(3R)-3-hydroxy-2,2-dimethyl-4-oxo-4-[[3-oxo-3-[2-[3-oxo-4-(trimethylazaniumyl)butanoyl]sulfanylethylamino]propyl]amino]butoxy]-oxidophosphoryl]oxy-oxidophosphoryl]oxymethyl]oxolan-3-yl] phosphate
Traditional IUPAC Name: Not Available
SMILES:CC(C)(COP(=O)([O-])OP(=O)([O-])OC[C@@H]1[C@H]([C@H]([C@@H](O1)N2C=NC3=C2N=CN=C3N)O)OP(=O)([O-])[O-])[C@H](C(=O)NCCC(=O)NCCSC(=O)CC(=O)C[N+](C)(C)C)O
Chemical Taxonomy
Taxonomy DescriptionNot Available
Kingdom Not Available
Super ClassNot Available
Class Not Available
Sub ClassNot Available
Direct Parent Not Available
Alternative Parents Not Available
Substituents Not Available
Molecular Framework Not Available
External Descriptors Not Available
Physical Properties
State: Not Available
Charge:+1
Melting point: Not Available
Experimental Properties: Not Available
Predicted Properties
PropertyValueSource
Mass202.0826ChemAxon
logP1.2768ChemAxon
H-bond acceptors5ChemAxon
H-bond donors2ChemAxon
Rotatable bonds5ChemAxon
PSA99.3900ChemAxon
RO5 violations0ChemAxon
RO3 violations3ChemAxon
Refractivity42.8141ChemAxon
Atoms23ChemAxon
Rings0ChemAxon
Heavy atoms11ChemAxon
Hydrogen atoms12ChemAxon
Heteroatoms7ChemAxon
N/O atoms5ChemAxon
Inorganic atoms0ChemAxon
Halogen atoms0ChemAxon
Chiral centers0ChemAxon
R/S chiral centers0ChemAxon
Unknown chiral centers0ChemAxon
Undefined chiral centers0ChemAxon
Stereo double bonds0ChemAxon
Cis/trans stereo double bonds0ChemAxon
Unknown stereo double bonds0ChemAxon
Undefined stereo double bonds 0ChemAxon
Biological Properties
Cellular Locations: Not Available
Reactions:
Pathways:
    Spectra
    Spectra: Not Available
    References
    References:
    • Wargo MJ, Hogan DA. Identification of genes required for Pseudomonas aeruginosa carnitine catabolism. Microbiology. 2009 Jul;155(Pt 7):2411-9. Pubmed: 19406895
    Synthesis Reference: Not Available
    Material Safety Data Sheet (MSDS) Not Available
    External Links: Not Available