Metabolite Inositol tetranicotinate

Name

Inositol tetranicotinate

Description

Not Available

Structure

Similar Structures

Synonyms

Not Available

UNII

Not Available

CAS number

Not Available

Weight

Average: 600.54
Monoisotopic: 600.149242989

Chemical Formula

C₃₀H₂₄N₄O₁₀

InChI Key

JTHMZZBJEBXXJU-XCQFYCGYSA-N

InChI

InChI=1S/C30H24N4O10/c35-21-22(36)24(42-28(38)18-6-2-10-32-14-18)26(44-30(40)20-8-4-12-34-16-20)25(43-29(39)19-7-3-11-33-15-19)23(21)41-27(37)17-5-1-9-31-13-17/h1-16,21-26,35-36H/t21-,22+,23-,24-,25+,26+/m0/s1

IUPAC Name

(1S,2S,3R,4S,5R,6R)-2,3-dihydroxy-4,5,6-tris(pyridine-3-carbonyloxy)cyclohexyl pyridine-3-carboxylate

SMILES

O[C@H]1[C@@H](O)[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	splash10-0udi-0400209000-f70e25a43b47335ecc08
Predicted MS/MS Spectrum - 10V, Negative (Annotated)	Predicted LC-MS/MS	splash10-0fka-0009650000-dfcb8d932320e0aaa595
Predicted MS/MS Spectrum - 20V, Positive (Annotated)	Predicted LC-MS/MS	splash10-0pb9-1900414000-309181377c02135e38ba
Predicted MS/MS Spectrum - 20V, Negative (Annotated)	Predicted LC-MS/MS	splash10-00fr-4109820000-8f6d7cf0db9d4829156c
Predicted MS/MS Spectrum - 40V, Positive (Annotated)	Predicted LC-MS/MS	splash10-0udi-1305905000-05f2c4b3b6f4faaaba7a
Predicted MS/MS Spectrum - 40V, Negative (Annotated)	Predicted LC-MS/MS	splash10-004i-9100010000-85a3b90a58c4d2da5012

Chromatographic Properties

Collision Cross Sections (CCS)

Adduct	CCS Value (Å²)	Source type	Source
[M-H]-	220.79285	predicted	DeepCCS 1.0 (2019)
[M+H]+	222.67903	predicted	DeepCCS 1.0 (2019)
[M+Na]+	228.73729	predicted	DeepCCS 1.0 (2019)

External Links

ChemSpider: 8161614
ZINC: ZINC000070665317

Predicted Properties

Property	Value	Source
Water Solubility	0.11 mg/mL	ALOGPS
logP	2.01	ALOGPS
logP	1.33	Chemaxon
logS	-3.7	ALOGPS
pKa (Strongest Acidic)	12.72	Chemaxon
pKa (Strongest Basic)	3.84	Chemaxon
Physiological Charge	0	Chemaxon
Hydrogen Acceptor Count	10	Chemaxon
Hydrogen Donor Count	2	Chemaxon
Polar Surface Area	197.22 Å²	Chemaxon
Rotatable Bond Count	12	Chemaxon
Refractivity	146.44 m³·mol^-1	Chemaxon
Polarizability	56.77 Å³	Chemaxon
Number of Rings	5	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 tetranicotinate

Structure for Inositol tetranicotinate

Collision Cross Sections (CCS)