Inositol niacinate - Moligand™, ≥98% , CAS No.6556-11-2

CAS: 6556-11-2 Cat. No.: I413208 Molecular Weight: 810.72 EC Number: 229-485-9

GRADE & PURITY Moligand™, ≥98%

Synonyms

INOSITOL NICOTINATE [WHO-DD] | NCGC00532507-01 | rel-(1R,2r,3S,4R,5s,6S)-Cyclohexane-1,2,3,4,5,6-hexayl hexanicotinate | CHEBI:33064 | D01813 | EN300-19997221 | Hexanicit | inositol-hexanicotinate | BRN 0077649 | CHEBI:31699 | (1r,2R,3S,4s,5R,6S)-cyclohex

Storage

Store at -20°C,Argon charged

Shipped In

Ice chest + Ice pads

Overview

Inositol Niacinate (Inositol hexanicotinate, Myo-Inositol hexanicotinate) is a formulation of niacin, which is also called vitamin B3, an essential human nutrient.

Specifications

Synonyms

INOSITOL NICOTINATE [WHO-DD] | NCGC00532507-01 | rel-(1R, 2r, 3S, 4R, 5s, 6S)-Cyclohexane-1, 2, 3, 4, 5, 6-hexayl hexanicotinate | CHEBI:33064 | D01813 | EN300-19997221 | Hexanicit | inositol-hexanicotinate | BRN 0077649 | CHEBI:31699 | (1r, 2R, 3S, 4s, 5R, 6S)-cyclohex

Specifications & Purity

Moligand™, ≥98%

Biochemical and Physiological Mechanisms

Inositol Niacinate (Inositol hexanicotinate, Myo-Inositol hexanicotinate) is a formulation of niacin, which is also called vitamin B3, an essential human nutrient.

Storage

Store at -20°C, Argon charged

Shipped In

Ice chest + Ice pads

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

Grade

Moligand™

Purity

≥98%

Names and Identifiers

• Canonical Smiles: C1=CC(=CN=C1)C(=O)OC2C(C(C(C(C2OC(=O)C3=CN=CC=C3)OC(=O)C4=CN=CC=C4)OC(=O)C5=CN=CC=C5)OC(=O)C6=CN=CC=C6)OC(=O)C7=CN=CC=C7
• IUPAC Name: [2,3,4,5,6-pentakis(pyridine-3-carbonyloxy)cyclohexyl] pyridine-3-carboxylate
• InChIKey: MFZCIDXOLLEMOO-UHFFFAOYSA-N
• INCHI: 1S/C42H30N6O12/c49-37(25-7-1-13-43-19-25)55-31-32(56-38(50)26-8-2-14-44-20-26)34(58-40(52)28-10-4-16-46-22-28)36(60-42(54)30-12-6-18-48-24-30)35(59-41(53)29-11-5-17-47-23-29)33(31)57-39(51)27-9-3-15-45-21-27/h1-24,31-36H
• Isomeric SMILES: C1=CC(=CN=C1)C(=O)OC2C(C(C(C(C2OC(=O)C3=CN=CC=C3)OC(=O)C4=CN=CC=C4)OC(=O)C5=CN=CC=C5)OC(=O)C6=CN=CC=C6)OC(=O)C7=CN=CC=C7
• Molecular Weight: 810.72
• Reaxy-Rn: 471091
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=471091&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organic acids and derivatives
    • Class Carboxylic acids and derivatives
      • Subclass Hexacarboxylic acids and derivatives

• Kingdom: Organic compounds
• Superclass: Organic acids and derivatives
• Class: Carboxylic acids and derivatives
• Subclass: Hexacarboxylic acids and derivatives
• Intermediate Tree Nodes: Not available
• Direct Parent: Hexacarboxylic acids and derivatives
• Alternative Parents: Pyridinecarboxylic acids Cyclitols and derivatives Heteroaromatic compounds Carboxylic acid esters Azacyclic compounds Organopnictogen compounds Organonitrogen compounds Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: Hexacarboxylic acid or derivatives - Pyridine carboxylic acid - Pyridine carboxylic acid or derivatives - Cyclitol or derivatives - Pyridine - Heteroaromatic compound - Carboxylic acid ester - Azacycle - Organoheterocyclic compound - Organic nitrogen compound - Hydrocarbon derivative - Organic oxide - Organooxygen compound - Organonitrogen compound - Organopnictogen compound - Organic oxygen compound - Aromatic heteromonocyclic compound
• Description: This compound belongs to the class of organic compounds known as hexacarboxylic acids and derivatives. These are carboxylic acids containing exactly six carboxyl groups.
• External Descriptors: inositol nicotinate

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

Associated Targets(non-human)

Hdac6 Histone deacetylase 6 (222 Activities)

Discover Target: Hdac6

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

Mus musculus (284745 Activities)

Explore this target

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

rep Replicase polyprotein 1ab (378 Activities)

Discover Target: rep

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

Mechanisms of Action

Chemical and Physical Properties

• Melt Point(°C): 254-256° C (lit.)
• Molecular Weight: 810.700 g/mol
• XLogP3: 3.300
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 18
• Rotatable Bond Count: 18
• Exact Mass: 810.192 Da
• Monoisotopic Mass: 810.192 Da
• Topological Polar Surface Area: 235.000 Ų
• Heavy Atom Count: 60
• Formal Charge: 0
• Complexity: 1210.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 0
• 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. Hua-Xiu Xu, Yun Tan, Di Wang, Xiong-Lei Wang, Wen-Li An, Ping-Ping Xu, Shimei Xu, Yu-Zhong Wang.  (2019)  Autofluorescence of hydrogels without a fluorophore.  Soft Matter,  15  (17): (3588-3594).  [PMID:30964145] [10.1039/C9SM00034H]