Metabolite Niacinamide

Name
Niacinamide
Description
Not Available
Structure
3D
Similar Structures
Synonyms
Not Available
UNII
Not Available
CAS number
Not Available
Weight
Average: 122.1246
Monoisotopic: 122.048012824
Chemical Formula
C6H6N2O
InChI Key
DFPAKSUCGFBDDF-UHFFFAOYSA-N
InChI
InChI=1S/C6H6N2O/c7-6(9)5-2-1-3-8-4-5/h1-4H,(H2,7,9)
IUPAC Name
pyridine-3-carboxamide
SMILES
NC(=O)C1=CN=CC=C1
Reactions
Spectra
SpectrumSpectrum TypeSplash Key
GC-MS Spectrum - GC-EI-TOF (Pegasus III TOF-MS system, Leco; GC 6890, Agilent Technologies) (1 TMS)GC-MSsplash10-004i-0900000000-acb6a21304b0c09c8472
GC-MS Spectrum - GC-EI-TOF (Pegasus III TOF-MS system, Leco; GC 6890, Agilent Technologies)GC-MSsplash10-004r-0900000000-ce86dcff0153b66dd538
GC-MS Spectrum - GC-EI-TOF (Pegasus III TOF-MS system, Leco; GC 6890, Agilent Technologies) (1 TMS)GC-MSsplash10-004i-9500000000-790385e574240b8d39de
GC-MS Spectrum - GC-MS (2 TMS)GC-MSsplash10-0udi-2910000000-d760b65bb76d6464038e
GC-MS Spectrum - GC-MS (1 TMS)GC-MSsplash10-004i-4900000000-47c6f72d1bb5465c1376
Predicted GC-MS Spectrum - GC-MSPredicted GC-MSsplash10-05fr-8900000000-931c139355be3ef594f2
GC-MS Spectrum - EI-BGC-MSsplash10-0kor-9800000000-1809e537780b814af0c9
GC-MS Spectrum - EI-BGC-MSsplash10-0kor-9800000000-c4a5ff5285417499eff8
GC-MS Spectrum - EI-BGC-MSsplash10-004i-0900000000-0e84a60cc2a2d44704f4
GC-MS Spectrum - GC-EI-TOFGC-MSsplash10-004i-0900000000-acb6a21304b0c09c8472
GC-MS Spectrum - GC-EI-TOFGC-MSsplash10-004r-0900000000-ce86dcff0153b66dd538
GC-MS Spectrum - GC-EI-TOFGC-MSsplash10-004i-9500000000-790385e574240b8d39de
GC-MS Spectrum - GC-MSGC-MSsplash10-0udi-2910000000-d760b65bb76d6464038e
GC-MS Spectrum - GC-MSGC-MSsplash10-004i-4900000000-47c6f72d1bb5465c1376
GC-MS Spectrum - GC-EI-TOFGC-MSsplash10-004i-0900000000-23a567506bfbc259e77c
Mass Spectrum (Electron Ionization)MSsplash10-0kor-9600000000-2b1c5667d92bc1b80b36
MS/MS Spectrum - Quattro_QQQ 10V, Positive (Annotated)LC-MS/MSsplash10-00di-2900000000-72a7c92eb2667f5b6c3f
MS/MS Spectrum - Quattro_QQQ 25V, Positive (Annotated)LC-MS/MSsplash10-001i-9000000000-6486d230a4a2fd4bab0e
MS/MS Spectrum - Quattro_QQQ 40V, Positive (Annotated)LC-MS/MSsplash10-001i-9000000000-6486d230a4a2fd4bab0e
MS/MS Spectrum - EI-B (HITACHI M-80) , PositiveLC-MS/MSsplash10-0kor-9800000000-89d56b6cb7e033699d24
LC-MS/MS Spectrum - LC-ESI-QQ (API3000, Applied Biosystems) 10V, PositiveLC-MS/MSsplash10-00di-0900000000-eed71abbb10ba926c13d
LC-MS/MS Spectrum - LC-ESI-QQ (API3000, Applied Biosystems) 20V, PositiveLC-MS/MSsplash10-00di-3900000000-0c62aa6aba6e23b6c195
LC-MS/MS Spectrum - LC-ESI-QQ (API3000, Applied Biosystems) 30V, PositiveLC-MS/MSsplash10-001i-9100000000-4357a8833611d1756c59
LC-MS/MS Spectrum - LC-ESI-QQ (API3000, Applied Biosystems) 40V, PositiveLC-MS/MSsplash10-001i-9000000000-c9685717817d0081fe6d
LC-MS/MS Spectrum - LC-ESI-QQ (API3000, Applied Biosystems) 50V, PositiveLC-MS/MSsplash10-0fc0-9000000000-ec0ccca306f38cf72a78
LC-MS/MS Spectrum - LC-ESI-QTOF (UPLC Q-Tof Premier, Waters) , PositiveLC-MS/MSsplash10-00di-4900000000-f6d71a6c467f84ddd6ab
LC-MS/MS Spectrum - LC-ESI-QTOF (UPLC Q-Tof Premier, Waters) 30V, PositiveLC-MS/MSsplash10-001i-9100000000-62c4bd312efbfa37d1a1
LC-MS/MS Spectrum - LC-ESI-QTOF (UPLC Q-Tof Premier, Waters) , PositiveLC-MS/MSsplash10-00di-4900000000-05714b528dc84942b9db
LC-MS/MS Spectrum - LC-ESI-QTOF (UPLC Q-Tof Premier, Waters) 30V, PositiveLC-MS/MSsplash10-001i-9100000000-edb6a77c0dfdcbdacc5d
LC-MS/MS Spectrum - LC-ESI-QQ , positiveLC-MS/MSsplash10-00di-0900000000-eed71abbb10ba926c13d
LC-MS/MS Spectrum - LC-ESI-QQ , positiveLC-MS/MSsplash10-00di-3900000000-0c62aa6aba6e23b6c195
LC-MS/MS Spectrum - LC-ESI-QQ , positiveLC-MS/MSsplash10-001i-9100000000-4357a8833611d1756c59
LC-MS/MS Spectrum - LC-ESI-QQ , positiveLC-MS/MSsplash10-001i-9000000000-c9685717817d0081fe6d
LC-MS/MS Spectrum - LC-ESI-QQ , positiveLC-MS/MSsplash10-0fc0-9000000000-ec0ccca306f38cf72a78
LC-MS/MS Spectrum - LC-ESI-ITFT , positiveLC-MS/MSsplash10-00di-0900000000-960acce7ead55399b5db
LC-MS/MS Spectrum - LC-ESI-QTOF , positiveLC-MS/MSsplash10-00di-4900000000-f6d71a6c467f84ddd6ab
LC-MS/MS Spectrum - LC-ESI-QTOF , positiveLC-MS/MSsplash10-001i-9100000000-ecd545b7ad8ecb3879d2
LC-MS/MS Spectrum - LC-ESI-QTOF , positiveLC-MS/MSsplash10-00di-4900000000-05714b528dc84942b9db
LC-MS/MS Spectrum - LC-ESI-QTOF , positiveLC-MS/MSsplash10-001i-9100000000-edb6a77c0dfdcbdacc5d
MS/MS Spectrum - , positiveLC-MS/MSsplash10-00di-0900000000-b52f4a92a2f9e7d5d4b7
Predicted MS/MS Spectrum - 10V, Positive (Annotated)Predicted LC-MS/MSsplash10-0a4i-0900000000-ed44f192604bc0cda5dc
Predicted MS/MS Spectrum - 10V, Negative (Annotated)Predicted LC-MS/MSsplash10-0udi-0900000000-49af1830a3660fa20a70
Predicted MS/MS Spectrum - 20V, Positive (Annotated)Predicted LC-MS/MSsplash10-0a4i-0900000000-dd1f6f5372a436a1ec1a
Predicted MS/MS Spectrum - 20V, Negative (Annotated)Predicted LC-MS/MSsplash10-004i-9000000000-b13236a4c4d4ee2fc2d4
Predicted MS/MS Spectrum - 40V, Positive (Annotated)Predicted LC-MS/MSsplash10-004i-9200000000-67efb7d4066a978a23bd
Predicted MS/MS Spectrum - 40V, Negative (Annotated)Predicted LC-MS/MSsplash10-0006-9000000000-4843ebbcb61daf84f09f
Predicted MS/MS Spectrum - 10V, Positive (Annotated)Predicted LC-MS/MSsplash10-0a4i-2900000000-80fa2102149fe70f6dcb
Predicted MS/MS Spectrum - 10V, Negative (Annotated)Predicted LC-MS/MSsplash10-00di-3900000000-77e4243b86ecde24e0ff
Predicted MS/MS Spectrum - 20V, Positive (Annotated)Predicted LC-MS/MSsplash10-0a4i-1900000000-76be7b126f5a28e6e378
Predicted MS/MS Spectrum - 20V, Negative (Annotated)Predicted LC-MS/MSsplash10-004i-9000000000-b13236a4c4d4ee2fc2d4
Predicted MS/MS Spectrum - 40V, Positive (Annotated)Predicted LC-MS/MSsplash10-004i-9200000000-5aad9cc7d510e7e0d87e
Predicted MS/MS Spectrum - 40V, Negative (Annotated)Predicted LC-MS/MSsplash10-0006-9000000000-4843ebbcb61daf84f09f
13C NMR Spectrum1D NMRNot Applicable
1H NMR Spectrum1D NMRNot Applicable
1H NMR Spectrum1D NMRNot Applicable
13C NMR Spectrum1D NMRNot Applicable
1H NMR Spectrum1D NMRNot Applicable
13C NMR Spectrum1D NMRNot Applicable
Predicted 1H NMR Spectrum1D NMRNot Applicable
Predicted 13C NMR Spectrum1D NMRNot Applicable
[1H,1H] 2D NMR Spectrum2D NMRNot Applicable
[1H,13C] 2D NMR Spectrum2D NMRNot Applicable
Chromatographic Properties
Collision Cross Sections (CCS)
AdductCCS Value (Å2)Source typeSource
[M-H]-121.1559518
predicted
DarkChem Lite v0.1.0
[M-H]-121.1329518
predicted
DarkChem Lite v0.1.0
[M-H]-121.0665518
predicted
DarkChem Lite v0.1.0
[M-H]-121.0038518
predicted
DarkChem Lite v0.1.0
[M-H]-121.1036518
predicted
DarkChem Lite v0.1.0
[M-H]-121.18718
predicted
DeepCCS 1.0 (2019)
[M-H]-121.1559518
predicted
DarkChem Lite v0.1.0
[M-H]-121.1329518
predicted
DarkChem Lite v0.1.0
[M-H]-121.0665518
predicted
DarkChem Lite v0.1.0
[M-H]-121.0038518
predicted
DarkChem Lite v0.1.0
[M-H]-121.1036518
predicted
DarkChem Lite v0.1.0
[M-H]-121.18718
predicted
DeepCCS 1.0 (2019)
[M+H]+121.8414518
predicted
DarkChem Lite v0.1.0
[M+H]+130.9472335
predicted
DarkChem Standard v0.1.0
[M+H]+121.8251518
predicted
DarkChem Lite v0.1.0
[M+H]+121.9464518
predicted
DarkChem Lite v0.1.0
[M+H]+121.8520518
predicted
DarkChem Lite v0.1.0
[M+H]+124.45892
predicted
DeepCCS 1.0 (2019)
[M+H]+121.8414518
predicted
DarkChem Lite v0.1.0
[M+H]+130.9472335
predicted
DarkChem Standard v0.1.0
[M+H]+121.8251518
predicted
DarkChem Lite v0.1.0
[M+H]+121.9464518
predicted
DarkChem Lite v0.1.0
[M+H]+121.8520518
predicted
DarkChem Lite v0.1.0
[M+H]+124.45892
predicted
DeepCCS 1.0 (2019)
[M+Na]+121.1551518
predicted
DarkChem Lite v0.1.0
[M+Na]+120.9614518
predicted
DarkChem Lite v0.1.0
[M+Na]+121.4993518
predicted
DarkChem Lite v0.1.0
[M+Na]+121.2750518
predicted
DarkChem Lite v0.1.0
[M+Na]+121.1734518
predicted
DarkChem Lite v0.1.0
[M+Na]+133.2383
predicted
DeepCCS 1.0 (2019)
[M+Na]+121.1551518
predicted
DarkChem Lite v0.1.0
[M+Na]+120.9614518
predicted
DarkChem Lite v0.1.0
[M+Na]+121.4993518
predicted
DarkChem Lite v0.1.0
[M+Na]+121.2750518
predicted
DarkChem Lite v0.1.0
[M+Na]+121.1734518
predicted
DarkChem Lite v0.1.0
[M+Na]+133.2383
predicted
DeepCCS 1.0 (2019)
Human Metabolome Database
HMDB0001406
KEGG Compound
C00153
ChemSpider
911
BindingDB
27507
ChEBI
17154
ChEMBL
CHEMBL1140
ZINC
ZINC000000005878
PDBe Ligand
NCA
Wikipedia
Nicotinamide
Predicted Properties
PropertyValueSource
logP-0.39Chemaxon
pKa (Strongest Acidic)13.39Chemaxon
pKa (Strongest Basic)3.63Chemaxon
Physiological Charge0Chemaxon
Hydrogen Acceptor Count2Chemaxon
Hydrogen Donor Count1Chemaxon
Polar Surface Area55.98 Å2Chemaxon
Rotatable Bond Count1Chemaxon
Refractivity32.98 m3·mol-1Chemaxon
Polarizability11.71 Å3Chemaxon
Number of Rings1Chemaxon
Bioavailability1Chemaxon
Rule of FiveYesChemaxon
Ghose FilterNoChemaxon
Veber's RuleNoChemaxon
MDDR-like RuleNoChemaxon