(S)-3-hydroxy-3-methylglutaryl-CoA - Moligand™ , Inhibitor of hydroxymethylglutaryl-CoA synthase 1, CAS No.26926-09-0, Inhibitor of hydroxymethylglutaryl-CoA synthase 1

CAS: 26926-09-0 Cat. No.: S613376 PubChem CID: 445127

GRADE & PURITY Moligand™

Synonyms

S-(Hydrogen 3-hydroxy-3-methylglutaryl)coenzyme A | S-(Hydrogen 3-hydroxy-3-methylpentanedioate | SCHEMBL1198 | S-(Hydrogen 3-hydroxy-3-methylpentanedioic acid | 3-hydroxy-3-methyl-Glutaryl-Coenzyme A | 3-hydroxy-3-methylglutaryl-coenzyme A | CHEBI:15467

Storage

Room temperature

Specifications

Synonyme

S-(Hydrogen 3-hydroxy-3-methylglutaryl)coenzyme A | S-(Hydrogen 3-hydroxy-3-methylpentanedioate | SCHEMBL1198 | S-(Hydrogen 3-hydroxy-3-methylpentanedioic acid | 3-hydroxy-3-methyl-Glutaryl-Coenzyme A | 3-hydroxy-3-methylglutaryl-coenzyme A | CHEBI:15467

Spezifikationen & Reinheit

Moligand™

Storage

Room temperature

Note

Moligand™

Aktionsart

INHIBITOR

Mechanismus der Wirkung

Inhibitor of hydroxymethylglutaryl-CoA synthase 1

Namen und Kennungen

Kanonisches Lächeln

O=C(NCCSC(=O)C[C@](CC(=O)O)(O)C)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

(3S)-5-[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]-3-hydroxy-3-methyl-5-oxopentanoic acid

InChIKey

CABVTRNMFUVUDM-VRHQGPGLSA-N

INCHI

1S/C27H44N7O20P3S/c1-26(2,21(40)24(41)30-5-4-15(35)29-6-7-58-17(38)9-27(3,42)8-16(36)37)11-51-57(48,49)54-56(46,47)50-10-14-20(53-55(43,44)45)19(39)25(52-14)34-13-33-18-22(28)31-12-32-23(18)34/h12-14,19-21,25,39-40,42H,4-11H2,1-3H3,(H,29,35)(H,30,41)(H,36,37)(H,46,47)(H,48,49)(H2,28,31,32)(H2,43,44,45)/t14-,19-,20-,21+,25-,27+/m1/s1

Isomere SMILES

C[C@](CC(=O)O)(CC(=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)O

PubChem CID

445127

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Lipids and lipid-like molecules
    • Klasse Fatty Acyls
      • Subclass Fatty acyl thioesters
        • Ebene5 Acyl CoAs
          • Ebene6 3-hydroxyacyl CoAs
            • Ebene7 3-hydroxy-3-alkylglutaryl CoAs
              • Ebene8 (S)-3-hydroxy-3-alkylglutaryl CoAs

• Kingdom: Organic compounds
• Superclass: Lipids and lipid-like molecules
• Klasse: Fatty Acyls
• Subclass: Fatty acyl thioesters
• Intermediate Tree Nodes: Acyl CoAs - 3-hydroxyacyl CoAs - 3-hydroxy-3-alkylglutaryl CoAs
• Direct Parent: (S)-3-hydroxy-3-alkylglutaryl CoAs
• Alternative Parents: (R)-3-hydroxyacyl CoAs (S)-3-hydroxyacyl CoAs 2,3,4-saturated 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 Aminopyrimidines and derivatives Monoalkyl phosphates N-substituted imidazoles N-acyl amines Imidolactams Tertiary alcohols Heteroaromatic compounds Tetrahydrofurans Thioesters Amino acids Carbothioic S-esters Secondary carboxylic acid amides Secondary alcohols Sulfenyl compounds Oxacyclic compounds Monocarboxylic acids and derivatives Azacyclic compounds Carboxylic acids Primary amines Organopnictogen compounds Hydrocarbon derivatives Carbonyl compounds 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 - Imidolactam - N-acyl-amine - N-substituted imidazole - Organic phosphoric acid derivative - Monosaccharide - Fatty amide - Pyrimidine - Phosphoric acid ester - Tetrahydrofuran - Tertiary alcohol - Imidazole - Heteroaromatic compound - Azole - Secondary alcohol - Thiocarboxylic acid ester - Amino acid - Carboxamide group - Amino acid or derivatives - Carbothioic s-ester - 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
• Beschreibung: This compound belongs to the class of organic compounds known as (s)-3-hydroxy-3-alkylglutaryl coas. These are 3-hydroxy-3-alkylglutaryl-CoAs where the 3-hydroxy-3-alkylglutaryl component has (S)-configuration.
• External Descriptors: 3-hydroxy fatty acyl-CoA - 3-hydroxy-3-methylglutaryl-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

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HMGCS1 Tchem Hydroxymethylglutaryl-CoA synthase, cytoplasmic (0 Activities)

Discover Target: HMGCS1

Activity Type	Activity Value -log(M)	Mechanism of Action	Activity Reference	Publications (PubMed IDs)

Wirkungsmechanismen

Chemische und physikalische Eigenschaften

• Molekulargewicht: 911.700 g/mol
• XLogP3: -6.600
• Hydrogen Bond Donor Count: 11
• Hydrogen Bond Acceptor Count: 25
• Rotatable Bond Count: 24
• Exact Mass: 911.157 Da
• Monoisotopic Mass: 911.157 Da
• Topological Polar Surface Area: 446.000 Ų
• Heavy Atom Count: 58
• Formal Charge: 0
• Complexity: 1610.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 6
• 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

Häufig gestellte Fragen

What is Moligand??

Moligand? is one of Aladdin Scientific's premium product lines, formulated for high-purity applications across multiple workflows. Compared to standard grades in the same workflow, Moligand? products typically offer tighter specifications, more rigorous QC, and stronger lot-to-lot consistency.

How should this product be stored?

Store at room temperature.

What are the CAS number, molecular formula and molecular weight?

The CAS Number is 26926-09-0. InChIKey CABVTRNMFUVUDM-VRHQGPGLSA-N.

What documentation is provided?

Available product documentation, including Certificates of Analysis (COA), Safety Data Sheets (SDS), and specification sheets, is shown in the product document area. Document availability and access follow the current site policy.