Malonyl CoA sodium salt - ≥90% , CAS No.524-14-1

CAS: 524-14-1 Cat. No.: M1520697 Molecular Weight: 853.58(free)

GRADE & PURITY ≥90%

Storage

Store at -20°C

Shipped In

Ice chest + Ice pads

Specifications

Specifications & Purity

≥90%

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.

Purity

≥90%

Names and Identifiers

• Canonical Smiles: O=C(NCCSC(=O)CC(=O)O)CCNC(=O)[C@@H](C(COP(=O)(OP(=O)(OC[C@H]1O[C@H]([C@@H]([C@@H]1OP(=O)(O)O)O)n1cnc2c1ncnc2N)O)O)(C)C)O
• IUPAC Name: 3-[(2-{3-[(2R)-3-[({[({[(2R,3S,4R,5R)-5-(6-amino-9H-purin-9-yl)-4-hydroxy-3-(phosphonooxy)oxolan-2-yl]methoxy}(hydroxy)phosphoryl)oxy](hydroxy)phosphoryl}oxy)methyl]-2-hydroxy-3-methylbutanamido]propanamido}ethyl)sulfanyl]-3-oxopropanoic acid
• InChIKey: LTYOQGRJFJAKNA-DVVLENMVSA-N
• INCHI: 1S/C24H38N7O19P3S/c1-24(2,19(37)22(38)27-4-3-13(32)26-5-6-54-15(35)7-14(33)34)9-47-53(44,45)50-52(42,43)46-8-12-18(49-51(39,40)41)17(36)23(48-12)31-11-30-16-20(25)28-10-29-21(16)31/h10-12,17-19,23,36-37H,3-9H2,1-2H3,(H,26,32)(H,27,38)(H,33,34)(H,42,43)(H,44,45)(H2,25,28,29)(H2,39,40,41)/t12-,17-,18-,19+,23-/m1/s1
• Isomeric 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)CC(=O)O)O
• Molecular Weight: 853.58(free)

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Lipids and lipid-like molecules
    • Class Fatty Acyls
      • Subclass Fatty acyl thioesters

• Kingdom: Organic compounds
• Superclass: Lipids and lipid-like molecules
• Class: Fatty Acyls
• Subclass: Fatty acyl thioesters
• Intermediate Tree Nodes: Not available
• Direct Parent: Acyl CoAs
• Alternative Parents: Coenzyme A and derivatives Purine ribonucleoside diphosphates Pentose phosphates Ribonucleoside 3'-phosphates Beta amino acids and derivatives Glycosylamines 6-aminopurines Monosaccharide phosphates Organic pyrophosphates Aminopyrimidines and derivatives Monoalkyl phosphates Imidolactams N-substituted imidazoles N-acyl amines 1,3-dicarbonyl compounds Tetrahydrofurans Heteroaromatic compounds Secondary alcohols Secondary carboxylic acid amides Thioesters Carbothioic S-esters Amino acids Carboxylic acids Oxacyclic compounds Sulfenyl compounds Azacyclic compounds Monocarboxylic acids and derivatives Organopnictogen compounds Primary amines Hydrocarbon derivatives Organic oxides
• 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 - Imidazopyrimidine - Purine - Monoalkyl phosphate - Aminopyrimidine - Alkyl phosphate - 1,3-dicarbonyl compound - Imidolactam - N-acyl-amine - N-substituted imidazole - Organic phosphoric acid derivative - Monosaccharide - Pyrimidine - Fatty amide - Phosphoric acid ester - Tetrahydrofuran - Imidazole - Heteroaromatic compound - Azole - Thiocarboxylic acid ester - Carbothioic s-ester - Secondary alcohol - Amino acid - Carboxamide group - Amino acid or derivatives - Secondary carboxylic acid amide - Organoheterocyclic compound - Sulfenyl 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 - Organic nitrogen compound - Alcohol - Amine - Aromatic heteropolycyclic compound
• Description: This compound belongs to the class of organic compounds known as acyl coas. These are organic compounds containing a coenzyme A substructure linked to an acyl chain.
• External Descriptors: malonyl-CoAs

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: 853.600 g/mol
• XLogP3: -5.900
• Hydrogen Bond Donor Count: 10
• Hydrogen Bond Acceptor Count: 24
• Rotatable Bond Count: 22
• Exact Mass: 853.116 Da
• Monoisotopic Mass: 853.116 Da
• Topological Polar Surface Area: 426.000 Ų
• Heavy Atom Count: 54
• Formal Charge: 0
• Complexity: 1490.000
• 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

References

1. Qinnan Yang, Fei Kong, Ziyi Liu, Anxing Jian, Yue Wang, Yong He, Xiaoli Li, Bingquan Chu.  (2025)  Fe3+-assisted nitrogen-doped carbon dot fluorescence switch for ultrasensitive detection of acetyl-CoA in live microalgal cells.  SPECTROCHIMICA ACTA PART A-MOLECULAR AND BIOMOLECULAR SPECTROSCOPY,      [PMID:41344011] [10.1016/j.saa.2025.127281]