ContaminantDB: inositolniacinate

Identification Taxonomy Biological Properties Physical Properties Toxicity Profile Spectra Concentrations Links References XML

Record Information

Version

1.0

Creation Date

2016-06-03 11:13:36 UTC

Update Date

2016-11-09 01:22:58 UTC

Accession Number

CHEM043744

Identification

Common Name

inositolniacinate

Class

Small Molecule

Description

Contaminant Sources

STOFF IDENT Compounds

Contaminant Type

Not Available

Chemical Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
Hexanicotinoyl inositol	ChEBI
Inositol niacinate	ChEBI
Inositol niacinic acid	Generator
Inositol hexanicotinic acid	Generator
Nicolip	MeSH
Palohex	MeSH
Hämovannad	MeSH
Phorilingual	MeSH
Inositolniacinate	MeSH
Hexanicit	MeSH
Hexopal	MeSH
Tolanate	MeSH
Inositol nicotinate	MeSH
meso-Inositol hexanicotinate	MeSH
Inositol nicotinic acid	Generator
Inositol hexanicotinate	MeSH

Chemical Formula

C₄₂H₃₀N₆O₁₂

Average Molecular Mass

810.721 g/mol

Monoisotopic Mass

810.192 g/mol

CAS Registry Number

6556-11-2

IUPAC Name

2,3,4,5,6-pentakis(pyridine-3-carbonyloxy)cyclohexyl pyridine-3-carboxylate

Traditional Name

hexanicotinoyl inositol

SMILES

O=C(OC1C(OC(=O)C2=CN=CC=C2)C(OC(=O)C2=CN=CC=C2)C(OC(=O)C2=CN=CC=C2)C(OC(=O)C2=CN=CC=C2)C1OC(=O)C1=CN=CC=C1)C1=CN=CC=C1

InChI Identifier

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

InChI Key

MFZCIDXOLLEMOO-UHFFFAOYSA-N

Chemical Taxonomy

Description

belongs to the class of organic compounds known as hexacarboxylic acids and derivatives. These are carboxylic acids containing exactly six carboxyl groups.

Kingdom

Organic compounds

Super Class

Organic acids and derivatives

Class

Carboxylic acids and derivatives

Sub Class

Hexacarboxylic acids and derivatives

Direct Parent

Hexacarboxylic acids and derivatives

Alternative Parents

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

Molecular Framework

Aromatic heteromonocyclic compounds

External Descriptors

inositol nicotinate (CHEBI:33064 )

Biological Properties

Status

Detected and Not Quantified

Origin

Not Available

Cellular Locations

Not Available

Biofluid Locations

Not Available

Tissue Locations

Not Available

Pathways

Not Available

Applications

Not Available

Biological Roles

Not Available

Chemical Roles

Not Available

Physical Properties

State

Not Available

Appearance

Not Available

Experimental Properties

Property	Value
Melting Point	Not Available
Boiling Point	Not Available
Solubility	Not Available

Predicted Properties

Property	Value	Source
Water Solubility	0.017 g/L	ALOGPS
logP	3.49	ALOGPS
logP	3.88	ChemAxon
logS	-4.7	ALOGPS
pKa (Strongest Basic)	4.02	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	12	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	235.14 Å²	ChemAxon
Rotatable Bond Count	18	ChemAxon
Refractivity	201.77 m³·mol⁻¹	ChemAxon
Polarizability	78.98 Å³	ChemAxon
Number of Rings	7	ChemAxon
Bioavailability	0	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	Yes	ChemAxon

Spectra

Spectrum Type	Description	Splash Key	View
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-03di-0300002190-ace329e9a9bafebf239a	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-0a4i-0900001340-c9c1293f713e21e5c450	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0a4i-7900030300-4cb3ea8f944851dbd61b	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-0a4i-0100000190-82da672c917da5c3942c	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-05i0-7900013170-a5d661844bbc7134731c	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-00b9-9500000000-5cdec0edc27a8b151ba0	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-03di-0000000190-bbf067ddfe16c854475b	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-06ri-0400039860-032964e24664f6dad956	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0a5i-0300002900-460bf2807152ad67f465	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-06ri-0000039050-4bf0aed8b92f5ca4fee9	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-0a4i-3200023290-8650ab898fe5b02e2d41	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-004i-9300021020-01d341b361749c080bc4	Spectrum

Toxicity Profile

Route of Exposure

Not Available

Mechanism of Toxicity

Not Available

Metabolism

Not Available

Toxicity Values

Not Available

Lethal Dose

Not Available

Carcinogenicity (IARC Classification)

Not Available

Uses/Sources

Not Available

Minimum Risk Level

Not Available

Health Effects

Not Available

Symptoms

Not Available

Treatment

Not Available

Concentrations

Not Available

External Links

DrugBank ID

Not Available

HMDB ID

Not Available

FooDB ID

Not Available

Phenol Explorer ID

Not Available

KNApSAcK ID

Not Available

BiGG ID

Not Available

BioCyc ID

Not Available

METLIN ID

Not Available

PDB ID

Not Available

Wikipedia Link

Niacin

Chemspider ID

Not Available

ChEBI ID

33064

PubChem Compound ID

3720

Kegg Compound ID

Not Available

YMDB ID

Not Available

ECMDB ID

Not Available

References

Synthesis Reference

Not Available

MSDS

Not Available

General References

Not Available

inositolniacinate (CHEM043744)

Structure for CHEM043744: inositolniacinate