Record Information
Version 1.0
Update Date 1/22/2018 12:54:54 PM
Metabolite IDPAMDB110044
Identification
Name: pimeloyl-CoA
Description:Not Available
Structure
Thumb
Synonyms:
  • 6-carboxyhexanoyl-CoA
  • pimelyl-CoA
Chemical Formula: C28H41N7O19P3S
Average Molecular Weight: 909.1782025529
Monoisotopic Molecular Weight: 909.1782025529
InChI Key: LYCRXMTYUZDUGA-UYRKPTJQSA-I
InChI: InChI=1S/C28H46N7O19P3S/c1-28(2,23(41)26(42)31-9-8-17(36)30-10-11-58-19(39)7-5-3-4-6-18(37)38)13-51-57(48,49)54-56(46,47)50-12-16-22(53-55(43,44)45)21(40)27(52-16)35-15-34-20-24(29)32-14-33-25(20)35/h14-16,21-23,27,40-41H,3-13H2,1-2H3,(H,30,36)(H,31,42)(H,37,38)(H,46,47)(H,48,49)(H2,29,32,33)(H2,43,44,45)/p-5/t16-,21-,22-,23+,27-/m1/s1
CAS number: Not Available
IUPAC Name:Not Available
Traditional IUPAC Name: Not Available
SMILES:CC(C)(C(O)C(=O)NCCC(=O)NCCSC(CCCCCC([O-])=O)=O)COP(=O)(OP(=O)(OCC1(C(OP([O-])(=O)[O-])C(O)C(O1)N3(C2(=C(C(N)=NC=N2)N=C3))))[O-])[O-]
Chemical Taxonomy
Taxonomy DescriptionThis compound belongs to the class of organic compounds known as 2,3,4-saturated fatty acyl coas. These are acyl-CoAs carrying a 2,3,4-saturated fatty acyl chain.
Kingdom Organic compounds
Super ClassLipids and lipid-like molecules
Class Fatty Acyls
Sub ClassFatty acyl thioesters
Direct Parent 2,3,4-saturated fatty acyl CoAs
Alternative Parents
Substituents
  • Coenzyme a or derivatives
  • Purine ribonucleoside 3',5'-bisphosphate
  • Purine ribonucleoside bisphosphate
  • Purine ribonucleoside diphosphate
  • Pentose phosphate
  • Pentose-5-phosphate
  • Ribonucleoside 3'-phosphate
  • Beta amino acid or derivatives
  • Glycosyl compound
  • N-glycosyl compound
  • 6-aminopurine
  • Monosaccharide phosphate
  • Organic pyrophosphate
  • Imidazopyrimidine
  • Purine
  • Medium-chain fatty acid
  • Aminopyrimidine
  • Hydroxy fatty acid
  • Fatty acid
  • Fatty amide
  • Imidolactam
  • Monosaccharide
  • N-acyl-amine
  • N-substituted imidazole
  • Organic phosphoric acid derivative
  • Alkyl phosphate
  • Phosphoric acid ester
  • Pyrimidine
  • Tetrahydrofuran
  • Imidazole
  • Heteroaromatic compound
  • Azole
  • Thiocarboxylic acid ester
  • Secondary carboxylic acid amide
  • Secondary alcohol
  • Carboxamide group
  • Amino acid
  • Carbothioic s-ester
  • Amino acid or derivatives
  • Organoheterocyclic compound
  • Carboxylic acid derivative
  • Carboxylic acid
  • Oxacycle
  • Azacycle
  • Thiocarboxylic acid or derivatives
  • Monocarboxylic acid or derivatives
  • Sulfenyl compound
  • Organosulfur compound
  • Organic nitrogen compound
  • Organonitrogen compound
  • Organooxygen compound
  • Organic oxide
  • Primary amine
  • Alcohol
  • Amine
  • Organic oxygen compound
  • Carbonyl group
  • Organopnictogen compound
  • Hydrocarbon derivative
  • Organic anion
  • Aromatic heteropolycyclic compound
Molecular Framework Aromatic heteropolycyclic compounds
External Descriptors
  • a small molecule (CPD-558)
Physical Properties
State: Not Available
Charge:Not Available
Melting point: Not Available
Experimental Properties: Not Available
Predicted Properties
PropertyValueSource
Mass904.6491ChemAxon
logP1.4809ChemAxon
H-bond acceptors26ChemAxon
H-bond donors5ChemAxon
Rotatable bonds28ChemAxon
PSA469.8100ChemAxon
RO5 violations2ChemAxon
RO3 violations5ChemAxon
Refractivity190.2504ChemAxon
Atoms99ChemAxon
Rings3ChemAxon
Heavy atoms58ChemAxon
Hydrogen atoms41ChemAxon
Heteroatoms30ChemAxon
N/O atoms26ChemAxon
Inorganic atoms0ChemAxon
Halogen atoms0ChemAxon
Chiral centers5ChemAxon
R/S chiral centers0ChemAxon
Unknown chiral centers0ChemAxon
Undefined chiral centers5ChemAxon
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: Not Available
Synthesis Reference: Not Available
Material Safety Data Sheet (MSDS) Not Available
External Links:
ResourceLink
PseudoCycCPD-558