stearoyl-CoA - 92-98% , CAS No.362-66-3

CAS: 362-66-3 Cat. No.: S1053569 EC Number: 206-648-2 PubChem CID: 94140

GRADE & PURITY 92-98%

Storage

Room temperature

Specifications

Specifications & Purity

92-98%

Storage

Room temperature

Names and Identifiers

• Canonical Smiles: CCCCCCCCCCCCCCCCCC(=O)SCCNC(=O)CCNC(=O)C(C(C)(C)COP(=O)(O)OP(=O)(O)OCC1C(C(C(O1)N2C=NC3=C(N=CN=C32)N)O)OP(=O)(O)O)O
• IUPAC Name: S-[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]ethyl] octadecanethioate
• InChIKey: SIARJEKBADXQJG-LFZQUHGESA-N
• INCHI: 1S/C39H70N7O17P3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-30(48)67-23-22-41-29(47)20-21-42-37(51)34(50)39(2,3)25-60-66(57,58)63-65(55,56)59-24-28-33(62-64(52,53)54)32(49)38(61-28)46-27-45-31-35(40)43-26-44-36(31)46/h26-28,32-34,38,49-50H,4-25H2,1-3H3,(H,41,47)(H,42,51)(H,55,56)(H,57,58)(H2,40,43,44)(H2,52,53,54)/t28-,32-,33-,34+,38-/m1/s1
• Isomeric SMILES: CCCCCCCCCCCCCCCCCC(=O)SCCNC(=O)CCNC(=O)[C@@H](C(C)(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)O
• Alternate CAS: 362-66-3
• PubChem CID: 94140
• MeSH Entry Terms: coenzyme A, stearoyl-;stearoyl-CoA;stearoyl-coenzyme A;stearyl-CoA

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Lipids and lipid-like molecules
    • Class Fatty Acyls
      • Subclass Fatty acyl thioesters
        • Level5 Acyl CoAs
          • Level6 Long-chain 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: Long-chain fatty acyl CoAs
• Alternative Parents: 2,3,4-saturated fatty acyl CoAs Coenzyme A and derivatives Purine ribonucleoside diphosphates Pentose phosphates Ribonucleoside 3'-phosphates Glycosylamines Monosaccharide phosphates Organic pyrophosphates 6-aminopurines Aminopyrimidines and derivatives Monoalkyl phosphates N-substituted imidazoles Imidolactams Tetrahydrofurans Heteroaromatic compounds Carbothioic S-esters Thioesters Secondary alcohols Amino acids and derivatives Sulfenyl compounds Propargyl-type 1,3-dipolar organic compounds Oxacyclic compounds Azacyclic compounds Carboximidic acids Carbonyl compounds Organopnictogen compounds Primary amines Organic oxides 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 - Glycosyl compound - N-glycosyl compound - 6-aminopurine - Monosaccharide phosphate - Organic pyrophosphate - Pentose monosaccharide - Imidazopyrimidine - Purine - Aminopyrimidine - Monoalkyl phosphate - Alkyl phosphate - Pyrimidine - Phosphoric acid ester - Imidolactam - Monosaccharide - N-substituted imidazole - Organic phosphoric acid derivative - Tetrahydrofuran - Azole - Imidazole - Heteroaromatic compound - Thiocarboxylic acid ester - Secondary alcohol - Amino acid or derivatives - Carbothioic s-ester - Thiocarboxylic acid or derivatives - Sulfenyl compound - Propargyl-type 1,3-dipolar organic compound - Carboximidic acid - Carboximidic acid derivative - Carboxylic acid derivative - Organic 1,3-dipolar compound - Organoheterocyclic compound - Azacycle - Oxacycle - Organopnictogen compound - Organic oxygen compound - Organic oxide - Amine - Hydrocarbon derivative - Primary amine - Carbonyl group - Alcohol - Organosulfur compound - Organic nitrogen compound - Organonitrogen compound - Organooxygen compound - Aromatic heteropolycyclic compound
• Description: This compound belongs to the class of organic compounds known as long-chain fatty acyl coas. These are acyl CoAs where the group acylated to the coenzyme A moiety is a long aliphatic chain of 13 to 21 carbon atoms.
• External Descriptors: long-chain fatty acyl-CoA - 11,12-saturated fatty acyl-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: 1034.000 g/mol
• XLogP3: 2.800
• Hydrogen Bond Donor Count: 9
• Hydrogen Bond Acceptor Count: 22
• Rotatable Bond Count: 36
• Exact Mass: 1033.38 Da
• Monoisotopic Mass: 1033.38 Da
• Topological Polar Surface Area: 389.000 Ų
• Heavy Atom Count: 67
• Formal Charge: 0
• Complexity: 1660.000
• 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