Metabolite Inositol pentanicotinate

Name

Inositol pentanicotinate

Description

Not Available

Structure

Similar Structures

Synonyms

Not Available

UNII

Not Available

CAS number

Not Available

Weight

Average: 705.636
Monoisotopic: 705.170706709

Chemical Formula

C₃₆H₂₇N₅O₁₁

InChI Key

BIMKYWNFAXOBEQ-PYSZZTKVSA-N

InChI

InChI=1S/C36H27N5O11/c42-26-27(48-32(43)21-6-1-11-37-16-21)29(50-34(45)23-8-3-13-39-18-23)31(52-36(47)25-10-5-15-41-20-25)30(51-35(46)24-9-4-14-40-19-24)28(26)49-33(44)22-7-2-12-38-17-22/h1-20,26-31,42H/t26-,27+,28-,29-,30+,31+

IUPAC Name

(1S,2r,3R,4S,5r,6R)-2-hydroxy-3,4,5,6-tetrakis(pyridine-3-carbonyloxy)cyclohexyl pyridine-3-carboxylate

SMILES

O[C@@H]1[C@H](OC(=O)C2=CC=CN=C2)[C@@H](OC(=O)C2=CC=CN=C2)[C@H](OC(=O)C2=CC=CN=C2)[C@@H](OC(=O)C2=CC=CN=C2)[C@@H]1OC(=O)C1=CC=CN=C1

Reactions

Inositol nicotinate

Inositol pentanicotinate
- Inositol pentanicotinate
  
  Inositol tetranicotinate
  - Inositol tetranicotinate
    
    Inositol trinicotinate
    - Inositol trinicotinate
      
      Inositol dinicotinate
      - Inositol dinicotinate
        
        Inositol mononicotinate
        Inositol mononicotinate
        
        Inositol

Spectra

Spectrum	Spectrum Type	Splash Key
Predicted MS/MS Spectrum - 10V, Positive (Annotated)	Predicted LC-MS/MS	splash10-0a4i-0000011900-e298d04793d6f0ca8949
Predicted MS/MS Spectrum - 20V, Positive (Annotated)	Predicted LC-MS/MS	splash10-0a4i-0900006500-150a56fe3990bfc3c78b
Predicted MS/MS Spectrum - 10V, Negative (Annotated)	Predicted LC-MS/MS	splash10-0a4i-0000930300-50eb3301c609bb8014b8
Predicted MS/MS Spectrum - 40V, Positive (Annotated)	Predicted LC-MS/MS	splash10-0a59-1500490500-d74ab9285ab792ce30eb
Predicted MS/MS Spectrum - 20V, Negative (Annotated)	Predicted LC-MS/MS	splash10-056r-1000940200-1af3d30b83cb439e9a1b
Predicted MS/MS Spectrum - 40V, Negative (Annotated)	Predicted LC-MS/MS	splash10-004i-9300400300-876507e433e1bf7d4ab0

Chromatographic Properties

Collision Cross Sections (CCS)

Adduct	CCS Value (Å²)	Source type	Source
[M-H]-	230.95787	predicted	DeepCCS 1.0 (2019)
[M+H]+	233.03365	predicted	DeepCCS 1.0 (2019)
[M+Na]+	239.00137	predicted	DeepCCS 1.0 (2019)

External Links

Not Available

Predicted Properties

Property	Value	Source
Water Solubility	0.0354 mg/mL	ALOGPS
logP	2.88	ALOGPS
logP	2.61	Chemaxon
logS	-4.3	ALOGPS
pKa (Strongest Acidic)	12.99	Chemaxon
pKa (Strongest Basic)	3.94	Chemaxon
Physiological Charge	0	Chemaxon
Hydrogen Acceptor Count	11	Chemaxon
Hydrogen Donor Count	1	Chemaxon
Polar Surface Area	216.18 Å²	Chemaxon
Rotatable Bond Count	15	Chemaxon
Refractivity	174.1 m³·mol^-1	Chemaxon
Polarizability	66.87 Å³	Chemaxon
Number of Rings	6	Chemaxon
Bioavailability	0	Chemaxon
Rule of Five	No	Chemaxon
Ghose Filter	No	Chemaxon
Veber's Rule	No	Chemaxon
MDDR-like Rule	Yes	Chemaxon

Metabolite Inositol pentanicotinate

Structure for Inositol pentanicotinate

Collision Cross Sections (CCS)