Metabolite Nicotinuric Acid

Name

Nicotinuric Acid

Description

Not Available

Structure

Similar Structures

Synonyms

Not Available

UNII

77V5315PIU

CAS number

Not Available

Weight

Average: 180.1607
Monoisotopic: 180.053492132

Chemical Formula

C₈H₈N₂O₃

InChI Key

ZBSGKPYXQINNGF-UHFFFAOYSA-N

InChI

InChI=1S/C8H8N2O3/c11-7(12)5-10-8(13)6-2-1-3-9-4-6/h1-4H,5H2,(H,10,13)(H,11,12)

IUPAC Name

2-[(pyridin-3-yl)formamido]acetic acid

SMILES

OC(=O)CNC(=O)C1=CN=CC=C1

Reactions

Niacin

Nicotinuric Acid

Spectra

Spectrum	Spectrum Type	Splash Key
GC-MS Spectrum - GC-MS (2 TMS)	GC-MS	splash10-0a4i-3950000000-4ea0184fb844e85c5f60
Predicted GC-MS Spectrum - GC-MS	Predicted GC-MS	splash10-0a4i-2900000000-27b6ba467f5df3c90772
GC-MS Spectrum - GC-MS	GC-MS	splash10-0a4i-3950000000-4ea0184fb844e85c5f60
GC-MS Spectrum - GC-EI-TOF	GC-MS	splash10-0a4i-0930000000-19848b215ab8a91b37d6
GC-MS Spectrum - GC-EI-TOF	GC-MS	splash10-0a4i-0920000000-e5bc4a37c92cbe93c926
MS/MS Spectrum - Quattro_QQQ 10V, Positive (Annotated)	LC-MS/MS	splash10-001r-0900000000-28e9d6d719938b6ef2a0
MS/MS Spectrum - Quattro_QQQ 25V, Positive (Annotated)	LC-MS/MS	splash10-0550-4900000000-4b12baba3c8ed421aab4
MS/MS Spectrum - Quattro_QQQ 40V, Positive (Annotated)	LC-MS/MS	splash10-004i-9000000000-ca65b11ed6964f642d97
Predicted MS/MS Spectrum - 10V, Positive (Annotated)	Predicted LC-MS/MS	splash10-0a4i-1900000000-07beaeb5afce3aa12b04
Predicted MS/MS Spectrum - 20V, Positive (Annotated)	Predicted LC-MS/MS	splash10-0a4i-0900000000-8e0c59cc8f7debf31227
Predicted MS/MS Spectrum - 10V, Negative (Annotated)	Predicted LC-MS/MS	splash10-002r-1900000000-ceb9944774aecad241ce
Predicted MS/MS Spectrum - 40V, Positive (Annotated)	Predicted LC-MS/MS	splash10-0a59-8900000000-268d1ddf8afb30db1a3b
Predicted MS/MS Spectrum - 20V, Negative (Annotated)	Predicted LC-MS/MS	splash10-004i-9000000000-04155291a1d016090699
Predicted MS/MS Spectrum - 40V, Negative (Annotated)	Predicted LC-MS/MS	splash10-004i-9000000000-a015e29a0c59ffa34b2e
1H NMR Spectrum	1D NMR	Not Applicable
[1H,13C] 2D NMR Spectrum	2D NMR	Not Applicable

Chromatographic Properties

Collision Cross Sections (CCS)

Adduct	CCS Value (Å²)	Source type	Source
[M-H]-	141.1451319	predicted	DarkChem Lite v0.1.0
[M-H]-	136.2053501	predicted	DarkChem Standard v0.1.0
[M-H]-	141.0164319	predicted	DarkChem Lite v0.1.0
[M-H]-	140.9661319	predicted	DarkChem Lite v0.1.0
[M-H]-	134.3048	predicted	DeepCCS 1.0 (2019)
[M+H]+	141.4662319	predicted	DarkChem Lite v0.1.0
[M+H]+	143.6978036	predicted	DarkChem Standard v0.1.0
[M+H]+	141.5560319	predicted	DarkChem Lite v0.1.0
[M+H]+	141.7512319	predicted	DarkChem Lite v0.1.0
[M+H]+	136.79176	predicted	DeepCCS 1.0 (2019)
[M+Na]+	141.0227319	predicted	DarkChem Lite v0.1.0
[M+Na]+	140.9056319	predicted	DarkChem Lite v0.1.0
[M+Na]+	140.6711319	predicted	DarkChem Lite v0.1.0
[M+Na]+	140.9223319	predicted	DarkChem Lite v0.1.0
[M+Na]+	144.67259	predicted	DeepCCS 1.0 (2019)

External Links

Human Metabolome Database: HMDB0003269
KEGG Compound: C05380
ChemSpider: 61774
ChEBI: 7563
ChEMBL: CHEMBL458725
ZINC: ZINC000000206818

Predicted Properties

Property	Value	Source
logP	-1.5	Chemaxon
pKa (Strongest Acidic)	2.94	Chemaxon
pKa (Strongest Basic)	3.73	Chemaxon
Physiological Charge	-1	Chemaxon
Hydrogen Acceptor Count	4	Chemaxon
Hydrogen Donor Count	2	Chemaxon
Polar Surface Area	79.29 Å²	Chemaxon
Rotatable Bond Count	3	Chemaxon
Refractivity	43.96 m³·mol^-1	Chemaxon
Polarizability	16.93 Å³	Chemaxon
Number of Rings	1	Chemaxon
Bioavailability	1	Chemaxon
Rule of Five	Yes	Chemaxon
Ghose Filter	No	Chemaxon
Veber's Rule	No	Chemaxon
MDDR-like Rule	No	Chemaxon

Metabolite Nicotinuric Acid

Structure for Nicotinuric Acid

Collision Cross Sections (CCS)