Pimeloyl-coa , CAS No.18907-20-5

CAS: 18907-20-5 Cat. No.: P1298044 Molecular Weight: 909.7

Storage

Store at -20°C

Shipped In

Ice chest + Ice pads

Specifications

Storage

Store at -20°C

Shipped In

Ice chest + Ice pads

This product requires cold chain shipping. Ground and other economy services are not available.

Names and Identifiers

• Canonical Smiles: CC(C)(COP(=O)(O)OP(=O)(O)OC[C@@H]1[C@H]([C@H]([C@@H](O1)N2C=NC3=C(N=CN=C32)N)O)OP(=O)(O)O)[C@H](C(=O)NCCC(=O)NCCSC(=O)CCCCCC(=O)O)O
• IUPAC Name: 7-[2-[3-[[(2R)-4-[[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-4-hydroxy-3-phosphonooxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxy-2-hydroxy-3,3-dimethylbutanoyl]amino]propanoylamino]ethylsulfanyl]-7-oxoheptanoic acid
• InChIKey: LYCRXMTYUZDUGA-UYRKPTJQSA-N
• 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)/t16-,21-,22-,23+,27-/m1/s1
• Molecular Weight: 909.7

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Lipids and lipid-like molecules
    • Class Fatty Acyls
      • Subclass Fatty acyl thioesters
        • Level5 Acyl CoAs
          • Level6 2,3,4-saturated fatty acyl CoAs

• Kingdom: Organic compounds
• Superclass: Lipids and lipid-like molecules
• Class: Fatty Acyls
• Subclass: Fatty acyl thioesters
• Intermediate Tree Nodes: Acyl CoAs
• Direct Parent: 2,3,4-saturated fatty acyl CoAs
• Alternative Parents: Medium-chain fatty acyl CoAs Coenzyme A and derivatives Purine ribonucleoside diphosphates Pentose phosphates Ribonucleoside 3'-phosphates Glycosylamines Beta amino acids and derivatives Monosaccharide phosphates Organic pyrophosphates 6-aminopurines Medium-chain fatty acids Monoalkyl phosphates Hydroxy fatty acids Aminopyrimidines and derivatives N-substituted imidazoles N-acyl amines Imidolactams Tetrahydrofurans Heteroaromatic compounds Secondary alcohols Carbothioic S-esters Secondary carboxylic acid amides Thioesters Amino acids Sulfenyl compounds Oxacyclic compounds Azacyclic compounds Carboxylic acids Monocarboxylic acids and derivatives Carbonyl compounds Organic oxides Primary amines Organopnictogen compounds Hydrocarbon derivatives
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Coenzyme a or derivatives - Purine ribonucleoside 3',5'-bisphosphate - Purine ribonucleoside bisphosphate - Purine ribonucleoside diphosphate - Ribonucleoside 3'-phosphate - Pentose phosphate - Pentose-5-phosphate - Beta amino acid or derivatives - Glycosyl compound - N-glycosyl compound - 6-aminopurine - Monosaccharide phosphate - Organic pyrophosphate - Pentose monosaccharide - Purine - Imidazopyrimidine - Medium-chain fatty acid - Monoalkyl phosphate - Aminopyrimidine - Hydroxy fatty acid - Alkyl phosphate - Fatty acid - Monosaccharide - Imidolactam - N-acyl-amine - N-substituted imidazole - Organic phosphoric acid derivative - Pyrimidine - Fatty amide - Phosphoric acid ester - Tetrahydrofuran - Imidazole - Heteroaromatic compound - Azole - Secondary carboxylic acid amide - Thiocarboxylic acid ester - Carbothioic s-ester - Secondary alcohol - Amino acid - Carboxamide group - Amino acid or derivatives - Sulfenyl compound - Organoheterocyclic compound - Thiocarboxylic acid or derivatives - Azacycle - Oxacycle - Carboxylic acid derivative - Carboxylic acid - Monocarboxylic acid or derivatives - Organic oxygen compound - Primary amine - Hydrocarbon derivative - Carbonyl group - Organosulfur compound - Organopnictogen compound - Organic oxide - Organooxygen compound - Organonitrogen compound - Amine - Organic nitrogen compound - Alcohol - Aromatic heteropolycyclic compound
• Description: This 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.
• External Descriptors: omega-carboxyacyl-CoA

Data sources

1. Djoumbou Feunang Y, Eisner R, Knox C, Chepelev L, Hastings J, Owen G, Fahy E, Steinbeck C, Subramanian S, Bolton E, Greiner R, and Wishart DS. ClassyFire: Automated Chemical Classification With A Comprehensive, Computable Taxonomy. Journal of Cheminformatics, 2016, 8:61.

DOI: 10.1186/s13321-016-0174-y

Chemical and Physical Properties

• Molecular Weight: 909.700 g/mol
• XLogP3: -5.000
• Hydrogen Bond Donor Count: 10
• Hydrogen Bond Acceptor Count: 24
• Rotatable Bond Count: 26
• Exact Mass: 909.178 Da
• Monoisotopic Mass: 909.178 Da
• Topological Polar Surface Area: 426.000 Ų
• Heavy Atom Count: 58
• Formal Charge: 0
• Complexity: 1560.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 5
• Undefined Atom Stereocenter Count: 0
• Defined Bond Stereocenter Count: 0
• Undefined Bond Stereocenter Count: 0
• The total count of all stereochemical bonds: 0
• Covalently-Bonded Unit Count: 1