Hmdb loader
You are using an unsupported browser. Please upgrade your browser to a newer version to get the best experience on Human Metabolome Database.

Showing metabocard for Nicotinic acid (HMDB0001488)

Jump To Section:
IdentificationTaxonomyOntologyPhysical propertiesSpectraBiological propertiesConcentrationsLinksReferencesenzymes (7)transporters (3) Show 10 proteinsXML
enzymes (7)transporters (3) Show 10 proteins
Record Information
Version5.0
StatusDetected and Quantified
Creation Date2005-11-16 15:48:42 UTC
Update Date2022-03-07 02:49:10 UTC
HMDB IDHMDB0001488
Secondary Accession Numbers
  • HMDB01488
Metabolite Identification
Common NameNicotinic acid
DescriptionNicotinic acid, also known as niacin or vitamin B3, is a water-soluble vitamin whose derivatives such as NADH, NAD, NAD+, and NADP play essential roles in energy metabolism in the living cell and DNA repair. The designation vitamin B3 also includes the amide form, nicotinamide or niacinamide. Severe lack of niacin causes the deficiency disease pellagra, whereas a mild deficiency slows down the metabolism decreasing cold tolerance. The recommended daily allowance of niacin is 2-12 mg a day for children, 14 mg a day for women, 16 mg a day for men, and 18 mg a day for pregnant or breast-feeding women. It is found in various animal and plant tissues and has pellagra-curative, vasodilating, and antilipemic properties. The liver can synthesize niacin from the essential amino acid tryptophan, but the synthesis is extremely slow and requires vitamin B6; 60 mg of tryptophan are required to make one milligram of niacin. Bacteria in the gut may also perform the conversion but are inefficient.
Structure
Data?1582752205
MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0001488 (Nicotinic acid)

627
  Mrv1652309042000232D          

  9  9  0  0  0  0            999 V2000
    3.0790    1.1880    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500    1.1880    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500   -1.2870    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.3644   -0.0495    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0790   -0.4620    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500   -0.4620    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0790   -1.2870    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3644   -1.6995    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3644    0.7755    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  9  1  0  0  0  0
  2  9  2  0  0  0  0
  3  6  1  0  0  0  0
  3  8  2  0  0  0  0
  4  5  1  0  0  0  0
  4  6  2  0  0  0  0
  4  9  1  0  0  0  0
  5  7  2  0  0  0  0
  7  8  1  0  0  0  0
M  END
Download

3D MOL for HMDB0001488 (Nicotinic acid)

HMDB0001488
     RDKit          3D
Nicotinic acid
 14 14  0  0  0  0  0  0  0  0999 V2000
    2.5936   -1.2686    0.0896 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9518   -0.1929    0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6694    0.9781   -0.0312 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4997   -0.2461   -0.0647 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2284    0.9062   -0.1624 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6060    0.8207   -0.2219 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2463   -0.4146   -0.1834 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5127   -1.5475   -0.0865 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1528   -1.4534   -0.0283 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8564    1.5742    0.7632 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2348    1.8703   -0.1942 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1815    1.7291   -0.2990 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3183   -0.4023   -0.2341 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4402   -2.3531    0.0491 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  2  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  9  4  1  0
  3 10  1  0
  5 11  1  0
  6 12  1  0
  7 13  1  0
  9 14  1  0
M  END
Download

3D SDF for HMDB0001488 (Nicotinic acid)

627
  Mrv1652309042000232D          

  9  9  0  0  0  0            999 V2000
    3.0790    1.1880    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500    1.1880    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500   -1.2870    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.3644   -0.0495    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0790   -0.4620    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500   -0.4620    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0790   -1.2870    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3644   -1.6995    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3644    0.7755    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  9  1  0  0  0  0
  2  9  2  0  0  0  0
  3  6  1  0  0  0  0
  3  8  2  0  0  0  0
  4  5  1  0  0  0  0
  4  6  2  0  0  0  0
  4  9  1  0  0  0  0
  5  7  2  0  0  0  0
  7  8  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0001488

> <DATABASE_NAME>
hmdb

> <SMILES>
OC(=O)C1=CN=CC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C6H5NO2/c8-6(9)5-2-1-3-7-4-5/h1-4H,(H,8,9)

> <INCHI_KEY>
PVNIIMVLHYAWGP-UHFFFAOYSA-N

> <FORMULA>
C6H5NO2

> <MOLECULAR_WEIGHT>
123.1094

> <EXACT_MASS>
123.032028409

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
14

> <JCHEM_AVERAGE_POLARIZABILITY>
11.303434426527051

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
pyridine-3-carboxylic acid

> <ALOGPS_LOGP>
0.29

> <JCHEM_LOGP>
-0.16644564754087304

> <ALOGPS_LOGS>
-0.17

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA_STRONGEST_ACIDIC>
2.785610419861248

> <JCHEM_PKA_STRONGEST_BASIC>
4.193250855836253

> <JCHEM_POLAR_SURFACE_AREA>
50.19

> <JCHEM_REFRACTIVITY>
31.157299999999996

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
8.31e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
niacin

> <JCHEM_VEBER_RULE>
0

$$$$
Download

3D-SDF for HMDB0001488 (Nicotinic acid)

HMDB0001488
     RDKit          3D
Nicotinic acid
 14 14  0  0  0  0  0  0  0  0999 V2000
    2.5936   -1.2686    0.0896 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9518   -0.1929    0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6694    0.9781   -0.0312 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4997   -0.2461   -0.0647 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2284    0.9062   -0.1624 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6060    0.8207   -0.2219 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2463   -0.4146   -0.1834 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5127   -1.5475   -0.0865 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1528   -1.4534   -0.0283 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8564    1.5742    0.7632 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2348    1.8703   -0.1942 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1815    1.7291   -0.2990 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3183   -0.4023   -0.2341 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4402   -2.3531    0.0491 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  2  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  9  4  1  0
  3 10  1  0
  5 11  1  0
  6 12  1  0
  7 13  1  0
  9 14  1  0
M  END
Download

PDB for HMDB0001488 (Nicotinic acid)

HEADER    PROTEIN                                 04-SEP-20   NONE
TITLE     NULL                                                        
COMPND    MOLECULE: 627                                               
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   04-SEP-20         0                                  
HETATM    1  O   UNK     0       5.747   2.218   0.000  0.00  0.00           O+0
HETATM    2  O   UNK     0       3.080   2.218   0.000  0.00  0.00           O+0
HETATM    3  N   UNK     0       3.080  -2.402   0.000  0.00  0.00           N+0
HETATM    4  C   UNK     0       4.414  -0.092   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       5.747  -0.862   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       3.080  -0.862   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       5.747  -2.402   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       4.414  -3.172   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       4.414   1.448   0.000  0.00  0.00           C+0
CONECT    1    9                                                            
CONECT    2    9                                                            
CONECT    3    6    8                                                       
CONECT    4    5    6    9                                                  
CONECT    5    4    7                                                       
CONECT    6    3    4                                                       
CONECT    7    5    8                                                       
CONECT    8    3    7                                                       
CONECT    9    1    2    4                                                  
MASTER        0    0    0    0    0    0    0    0    9    0   18    0
END
Download

3D PDB for HMDB0001488 (Nicotinic acid)

COMPND    HMDB0001488
HETATM    1  O1  UNL     1       2.594  -1.269   0.090  1.00  0.00           O  
HETATM    2  C1  UNL     1       1.952  -0.193   0.000  1.00  0.00           C  
HETATM    3  O2  UNL     1       2.669   0.978  -0.031  1.00  0.00           O  
HETATM    4  C2  UNL     1       0.500  -0.246  -0.065  1.00  0.00           C  
HETATM    5  C3  UNL     1      -0.228   0.906  -0.162  1.00  0.00           C  
HETATM    6  C4  UNL     1      -1.606   0.821  -0.222  1.00  0.00           C  
HETATM    7  C5  UNL     1      -2.246  -0.415  -0.183  1.00  0.00           C  
HETATM    8  N1  UNL     1      -1.513  -1.548  -0.087  1.00  0.00           N  
HETATM    9  C6  UNL     1      -0.153  -1.453  -0.028  1.00  0.00           C  
HETATM   10  H1  UNL     1       2.856   1.574   0.763  1.00  0.00           H  
HETATM   11  H2  UNL     1       0.235   1.870  -0.194  1.00  0.00           H  
HETATM   12  H3  UNL     1      -2.182   1.729  -0.299  1.00  0.00           H  
HETATM   13  H4  UNL     1      -3.318  -0.402  -0.234  1.00  0.00           H  
HETATM   14  H5  UNL     1       0.440  -2.353   0.049  1.00  0.00           H  
CONECT    1    2    2
CONECT    2    3    4
CONECT    3   10
CONECT    4    5    5    9
CONECT    5    6   11
CONECT    6    7    7   12
CONECT    7    8   13
CONECT    8    9    9
CONECT    9   14
END
Download

SMILES for HMDB0001488 (Nicotinic acid)

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

INCHI for HMDB0001488 (Nicotinic acid)

InChI=1S/C6H5NO2/c8-6(9)5-2-1-3-7-4-5/h1-4H,(H,8,9)
Download
View in JSmolView NMR AssignmentsView Stereo Labels
Synonyms
ValueSource
3-CarboxypyridineChEBI
3-Pyridinecarboxylic acidChEBI
3-Pyridylcarboxylic acidChEBI
Acide nicotiniqueChEBI
Acido nicotinicoChEBI
Acidum nicotinicumChEBI
Anti-pellagra vitaminChEBI
beta-Pyridinecarboxylic acidChEBI
m-Pyridinecarboxylic acidChEBI
NiacinChEBI
NikotinsaeureChEBI
P.P. factorChEBI
Pellagra preventive factorChEBI
PP FactorChEBI
Pyridine-beta-carboxylic acidChEBI
Vitamin b3ChEBI
NiacorKegg
NiaspanKegg
3-PyridinecarboxylateGenerator
3-PyridylcarboxylateGenerator
b-PyridinecarboxylateGenerator
b-Pyridinecarboxylic acidGenerator
beta-PyridinecarboxylateGenerator
Β-pyridinecarboxylateGenerator
Β-pyridinecarboxylic acidGenerator
m-PyridinecarboxylateGenerator
Pyridine-b-carboxylateGenerator
Pyridine-b-carboxylic acidGenerator
Pyridine-beta-carboxylateGenerator
Pyridine-β-carboxylateGenerator
Pyridine-β-carboxylic acidGenerator
NicotinateGenerator
3-CarboxylpyridineHMDB
AkotinHMDB
ApelagrinHMDB
DaskilHMDB
EfacinHMDB
EnduracinHMDB
LinicHMDB
NiacHMDB
NiacineHMDB
NicacidHMDB
NicaminHMDB
NicanginHMDB
Nico-spanHMDB
NicobidHMDB
NicocapHMDB
NicodelmineHMDB
NicolarHMDB
NiconacidHMDB
Nicosan 3HMDB
NicotinipcaHMDB
NicylHMDB
NyclinHMDB
PellagrinHMDB
PeloninHMDB
Slo-niacinHMDB
WampocapHMDB
Aluminum salt, niacinHMDB
InduracinHMDB
Niacin cobalt (2+) saltHMDB
Niacin iron (2+) saltHMDB
Niacin lithium saltHMDB
Niacin magnesium saltHMDB
Niacin sodium saltHMDB
Nico-400HMDB
Potassium salt, niacinHMDB
Sodium salt, niacinHMDB
Tosylate, niacinHMDB
Nicotinate, lithiumHMDB
Hydrochloride, niacinHMDB
Niacin aluminum saltHMDB
Niacin calcium saltHMDB
Niacin copper (2+) saltHMDB
Niacin hydrochlorideHMDB
Niacin lithium salt, hemihydrateHMDB
Nico400HMDB
Tartrate, niacinHMDB
3 Pyridinecarboxylic acidHMDB
Lithium nicotinateHMDB
Niacin ammonium saltHMDB
Niacin manganese (2+) saltHMDB
Niacin potassium saltHMDB
Niacin tartrateHMDB
Niacin tosylateHMDB
Niacin zinc saltHMDB
Nico 400HMDB
Chemical FormulaC6H5NO2
Average Molecular Weight123.1094
Monoisotopic Molecular Weight123.032028409
IUPAC Namepyridine-3-carboxylic acid
Traditional Nameniacin
CAS Registry Number59-67-6
SMILES
OC(=O)C1=CN=CC=C1
InChI Identifier
InChI=1S/C6H5NO2/c8-6(9)5-2-1-3-7-4-5/h1-4H,(H,8,9)
InChI KeyPVNIIMVLHYAWGP-UHFFFAOYSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as pyridinecarboxylic acids. Pyridinecarboxylic acids are compounds containing a pyridine ring bearing a carboxylic acid group.
KingdomOrganic compounds
Super ClassOrganoheterocyclic compounds
ClassPyridines and derivatives
Sub ClassPyridinecarboxylic acids and derivatives
Direct ParentPyridinecarboxylic acids
Alternative Parents
Substituents
  • Pyridine carboxylic acid
  • Heteroaromatic compound
  • Azacycle
  • Monocarboxylic acid or derivatives
  • Carboxylic acid
  • Carboxylic acid derivative
  • Organic nitrogen compound
  • Organic oxygen compound
  • Organopnictogen compound
  • Organic oxide
  • Hydrocarbon derivative
  • Organooxygen compound
  • Organonitrogen compound
  • Aromatic heteromonocyclic compound
Molecular FrameworkAromatic heteromonocyclic compounds
External Descriptors
Ontology
Physiological effect
Health effect
Disposition
Biological locationRoute of exposureSource
Process
Naturally occurring process
Role
Industrial applicationBiological role
Physical Properties
StateSolid
Experimental Molecular Properties
PropertyValueReference
Melting Point236.6 °CNot Available
Boiling PointNot AvailableNot Available
Water Solubility18 mg/mLNot Available
LogP0.36SANGSTER (1993)
Experimental Chromatographic Properties

Experimental Collision Cross Sections

Adduct TypeData SourceCCS Value (Å2)Reference
[M-H]-Baker124.49930932474
[M-H]-Astarita_neg119.330932474
[M+H]+Baker128.35330932474
[M-H]-Not Available121.7http://allccs.zhulab.cn/database/detail?ID=AllCCS00000483
[M+H]+Not Available125.0http://allccs.zhulab.cn/database/detail?ID=AllCCS00000483
Predicted Molecular Properties
PropertyValueSource
Water Solubility83.1 g/LALOGPS
logP0.29ALOGPS
logP-0.17ChemAxon
logS-0.17ALOGPS
pKa (Strongest Acidic)2.79ChemAxon
pKa (Strongest Basic)4.19ChemAxon
Physiological Charge-1ChemAxon
Hydrogen Acceptor Count3ChemAxon
Hydrogen Donor Count1ChemAxon
Polar Surface Area50.19 ŲChemAxon
Rotatable Bond Count1ChemAxon
Refractivity31.16 m³·mol⁻¹ChemAxon
Polarizability11.3 ųChemAxon
Number of Rings1ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Predicted Chromatographic Properties

Predicted Collision Cross Sections

PredictorAdduct TypeCCS Value (Å2)Reference
DarkChem[M+H]+124.63731661259
DarkChem[M-H]-118.231661259
AllCCS[M+H]+125.43532859911
AllCCS[M-H]-121.04532859911
DeepCCS[M+H]+124.65430932474
DeepCCS[M-H]-121.40330932474
DeepCCS[M-2H]-158.33130932474
DeepCCS[M+Na]+133.48130932474
AllCCS[M+H]+125.432859911
AllCCS[M+H-H2O]+120.632859911
AllCCS[M+NH4]+130.032859911
AllCCS[M+Na]+131.332859911
AllCCS[M-H]-121.032859911
AllCCS[M+Na-2H]-123.032859911
AllCCS[M+HCOO]-125.332859911

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
Nicotinic acidOC(=O)C1=CN=CC=C12074.0Standard polar33892256
Nicotinic acidOC(=O)C1=CN=CC=C11285.2Standard non polar33892256
Nicotinic acidOC(=O)C1=CN=CC=C11224.5Semi standard non polar33892256

Derivatized

Derivative Name / StructureSMILESKovats RI ValueColumn TypeReference
Nicotinic acid,1TMS,isomer #1C[Si](C)(C)OC(=O)C1=CC=CN=C11297.1Semi standard non polar33892256
Nicotinic acid,1TBDMS,isomer #1CC(C)(C)[Si](C)(C)OC(=O)C1=CC=CN=C11527.2Semi standard non polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Experimental GC-MSGC-MS Spectrum - Nicotinic acid GC-EI-TOF (Pegasus III TOF-MS system, Leco; GC 6890, Agilent Technologies) (1 TMS)splash10-053i-0900000000-5daf0093df6c21c7279f2014-06-16HMDB team, MONA, MassBankView Spectrum
Experimental GC-MSGC-MS Spectrum - Nicotinic acid GC-EI-TOF (Pegasus III TOF-MS system, Leco; GC 6890, Agilent Technologies) (1 TMS)splash10-053i-0900000000-f38b6609b45de8c745652014-06-16HMDB team, MONA, MassBankView Spectrum
Experimental GC-MSGC-MS Spectrum - Nicotinic acid GC-EI-TOF (Pegasus III TOF-MS system, Leco; GC 6890, Agilent Technologies) (Non-derivatized)splash10-0540-0900000000-4f55c81a6cd42f1b961d2014-06-16HMDB team, MONA, MassBankView Spectrum
Experimental GC-MSGC-MS Spectrum - Nicotinic acid GC-EI-TOF (Pegasus III TOF-MS system, Leco; GC 6890, Agilent Technologies) (1 TMS)splash10-057r-5900000000-00bf3662b5b9db533c0a2014-06-16HMDB team, MONA, MassBankView Spectrum
Experimental GC-MSGC-MS Spectrum - Nicotinic acid GC-MS (1 TMS)splash10-0569-2900000000-7820ea736b03b71d2cb82014-06-16HMDB team, MONA, MassBankView Spectrum
Experimental GC-MSGC-MS Spectrum - Nicotinic acid EI-B (Non-derivatized)splash10-0kmi-7900000000-9e4efda763cce5ddfe572017-09-12HMDB team, MONA, MassBankView Spectrum
Experimental GC-MSGC-MS Spectrum - Nicotinic acid GC-EI-TOF (Non-derivatized)splash10-053i-0900000000-5daf0093df6c21c7279f2017-09-12HMDB team, MONA, MassBankView Spectrum
Experimental GC-MSGC-MS Spectrum - Nicotinic acid GC-EI-TOF (Non-derivatized)splash10-053i-0900000000-f38b6609b45de8c745652017-09-12HMDB team, MONA, MassBankView Spectrum
Experimental GC-MSGC-MS Spectrum - Nicotinic acid GC-EI-TOF (Non-derivatized)splash10-0540-0900000000-4f55c81a6cd42f1b961d2017-09-12HMDB team, MONA, MassBankView Spectrum
Experimental GC-MSGC-MS Spectrum - Nicotinic acid GC-EI-TOF (Non-derivatized)splash10-057r-5900000000-00bf3662b5b9db533c0a2017-09-12HMDB team, MONA, MassBankView Spectrum
Experimental GC-MSGC-MS Spectrum - Nicotinic acid GC-MS (Non-derivatized)splash10-0569-2900000000-7820ea736b03b71d2cb82017-09-12HMDB team, MONA, MassBankView Spectrum
Experimental GC-MSGC-MS Spectrum - Nicotinic acid GC-EI-TOF (Non-derivatized)splash10-0540-0900000000-a701904fe6ded0abd98f2017-09-12HMDB team, MONA, MassBankView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Nicotinic acid GC-MS (Non-derivatized) - 70eV, Positivesplash10-05i0-9700000000-d7620f1dc8f42d1498b92016-09-22Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Nicotinic acid GC-MS (1 TMS) - 70eV, Positivesplash10-05fr-9600000000-c3303cf4e83870b3e6562017-10-06Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Nicotinic acid GC-MS (Non-derivatized) - 70eV, PositiveNot Available2021-10-12Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Nicotinic acid GC-MS (Non-derivatized) - 70eV, PositiveNot Available2021-10-12Wishart LabView Spectrum
MSMass Spectrum (Electron Ionization)splash10-0kor-8900000000-7d3f033a49f5fad75f332014-09-20Not AvailableView Spectrum

MS/MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Experimental LC-MS/MSLC-MS/MS Spectrum - Nicotinic acid Quattro_QQQ 10V, Positive-QTOF (Annotated)splash10-00di-1900000000-27508608b33f1fb9f2212012-07-24HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - Nicotinic acid Quattro_QQQ 25V, Positive-QTOF (Annotated)splash10-003r-9100000000-a2037c9695659dceabd12012-07-24HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - Nicotinic acid Quattro_QQQ 40V, Positive-QTOF (Annotated)splash10-0ufr-9100000000-4a2649a83ad2a40e51942012-07-24HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - Nicotinic acid EI-B (HITACHI M-80) , Positive-QTOFsplash10-0kmi-7900000000-1bc47d1b1850f54fb7c22012-08-31HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - Nicotinic acid LC-ESI-QQ (API3000, Applied Biosystems) 10V, Negative-QTOFsplash10-00di-1900000000-a352c5ce16d4b682b0522012-08-31HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - Nicotinic acid LC-ESI-QQ (API3000, Applied Biosystems) 20V, Negative-QTOFsplash10-004i-9000000000-ab23ecb032e387b40bd92012-08-31HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - Nicotinic acid LC-ESI-QQ (API3000, Applied Biosystems) 30V, Negative-QTOFsplash10-004i-9000000000-02e37a1cfd39470375792012-08-31HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - Nicotinic acid LC-ESI-QQ (API3000, Applied Biosystems) 40V, Negative-QTOFsplash10-004i-9000000000-75d7e6658d2d6eca736e2012-08-31HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - Nicotinic acid LC-ESI-QQ (API3000, Applied Biosystems) 50V, Negative-QTOFsplash10-0udi-9000000000-21a2d68d4f364c596f1d2012-08-31HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - Nicotinic acid LC-ESI-QQ (API3000, Applied Biosystems) 10V, Positive-QTOFsplash10-0ab9-0900000000-a74db528f61c435876c82012-08-31HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - Nicotinic acid LC-ESI-QQ (API3000, Applied Biosystems) 20V, Positive-QTOFsplash10-00di-6900000000-773c08ab92ace4d48a9c2012-08-31HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - Nicotinic acid LC-ESI-QQ (API3000, Applied Biosystems) 30V, Positive-QTOFsplash10-00aj-9100000000-07b12fbe942e6c7fb12d2012-08-31HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - Nicotinic acid LC-ESI-QQ (API3000, Applied Biosystems) 40V, Positive-QTOFsplash10-005a-9000000000-66e0a5ba2ca8dbba1ed52012-08-31HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - Nicotinic acid LC-ESI-QQ (API3000, Applied Biosystems) 50V, Positive-QTOFsplash10-004i-9000000000-fbf8ba47b56d7cc7be812012-08-31HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - Nicotinic acid LC-ESI-QTOF (UPLC Q-Tof Premier, Waters) , Positive-QTOFsplash10-00di-0900000000-eaf82f6ab0befde118e92012-08-31HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - Nicotinic acid LC-ESI-QTOF (UPLC Q-Tof Premier, Waters) 30V, Positive-QTOFsplash10-00di-0900000000-eaf82f6ab0befde118e92012-08-31HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - Nicotinic acid LC-ESI-QTOF (UPLC Q-Tof Premier, Waters) , Negative-QTOFsplash10-004i-9300000000-b1a48f694fba565108a12012-08-31HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - Nicotinic acid LC-ESI-QQ , negative-QTOFsplash10-00di-1900000000-a352c5ce16d4b682b0522017-09-14HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - Nicotinic acid LC-ESI-QQ , negative-QTOFsplash10-004i-9000000000-ab23ecb032e387b40bd92017-09-14HMDB team, MONAView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Nicotinic acid 10V, Positive-QTOFsplash10-00di-0900000000-25068c42378f727569222016-09-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Nicotinic acid 20V, Positive-QTOFsplash10-00di-3900000000-6278a1e122005f48fcaf2016-09-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Nicotinic acid 40V, Positive-QTOFsplash10-0ue9-9000000000-e4e41ed9bef32955889e2016-09-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Nicotinic acid 10V, Negative-QTOFsplash10-00di-4900000000-85d44ecd8ad348eeacd12016-09-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Nicotinic acid 20V, Negative-QTOFsplash10-004i-9300000000-4911305982583ae208952016-09-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Nicotinic acid 40V, Negative-QTOFsplash10-004i-9000000000-4dea4a2d4a55907605ea2016-09-12Wishart LabView Spectrum

NMR Spectra

Spectrum TypeDescriptionDeposition DateSourceView
Experimental 1D NMR1H NMR Spectrum (1D, 600 MHz, H2O, experimental)2012-12-04Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 100 MHz, D2O, predicted)2021-09-29Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 100 MHz, D2O, predicted)2021-09-29Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 1000 MHz, D2O, predicted)2021-09-29Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 1000 MHz, D2O, predicted)2021-09-29Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 200 MHz, D2O, predicted)2021-09-29Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 200 MHz, D2O, predicted)2021-09-29Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 300 MHz, D2O, predicted)2021-09-29Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 300 MHz, D2O, predicted)2021-09-29Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 400 MHz, D2O, predicted)2021-09-29Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 400 MHz, D2O, predicted)2021-09-29Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 500 MHz, D2O, predicted)2021-09-29Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 500 MHz, D2O, predicted)2021-09-29Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 600 MHz, D2O, predicted)2021-09-29Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 600 MHz, D2O, predicted)2021-09-29Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 700 MHz, D2O, predicted)2021-09-29Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 700 MHz, D2O, predicted)2021-09-29Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 800 MHz, D2O, predicted)2021-09-29Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 800 MHz, D2O, predicted)2021-09-29Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 900 MHz, D2O, predicted)2021-09-29Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 900 MHz, D2O, predicted)2021-09-29Wishart LabView Spectrum
Experimental 2D NMR[1H, 13C]-HSQC NMR Spectrum (2D, 600 MHz, H2O, experimental)2012-12-05Wishart LabView Spectrum
Biological Properties
Cellular Locations
  • Cytoplasm
  • Extracellular
Biospecimen Locations
  • Blood
  • Cerebrospinal Fluid (CSF)
  • Feces
  • Saliva
  • Urine
Tissue Locations
  • Adipose Tissue
  • Epidermis
  • Fibroblasts
  • Intestine
  • Kidney
  • Liver
  • Skeletal Muscle
Pathways
Normal Concentrations
BiospecimenStatusValueAgeSexConditionReferenceDetails
BloodDetected but not QuantifiedNot QuantifiedAdult (>18 years old)BothNormal details
BloodDetected and Quantified49.1 +/- 5.93 uMAdult (>18 years old)FemaleNormal
    • Geigy Scientific ...
 details
BloodDetected and Quantified53.2 +/- 5.00 uMAdult (>18 years old)MaleNormal
    • Geigy Scientific ...
 details
BloodDetected and Quantified47.0 (24.0-85.0) uMNewborn (0-30 days old)BothNormal
    • Geigy Scientific ...
 details
BloodDetected and Quantified23.0 (15.0-38.0) uMChildren (1-13 years old)BothNormal
    • Geigy Scientific ...
 details
Cerebrospinal Fluid (CSF)Detected and Quantified2.4 (0.8 - 4.0) uMAdult (>18 years old)BothNormal
    • Geigy Scientific ...
 details
Cerebrospinal Fluid (CSF)Detected and Quantified16.8 +/- 0.81 uMAdult (>18 years old)Not SpecifiedNormal details
Cerebrospinal Fluid (CSF)Detected and Quantified0.147 uMAdult (>18 years old)Not SpecifiedNormal details
Cerebrospinal Fluid (CSF)Detected and Quantified0.313 +/- 0.614 uMAdult (>18 years old)Not SpecifiedNormal details
FecesDetected but not QuantifiedNot QuantifiedAdult (>18 years old)Both
Normal		 details
FecesDetected but not QuantifiedNot QuantifiedAdult (>18 years old)Both
Normal		 details
FecesDetected but not QuantifiedNot QuantifiedAdult (>18 years old)Not Specified
Normal		 details
FecesDetected but not QuantifiedNot QuantifiedChildren (6 - 18 years old)Not SpecifiedNormal details
FecesDetected but not QuantifiedNot QuantifiedAdult (>18 years old)Both
Normal		 details
FecesDetected but not QuantifiedNot QuantifiedAdult (>18 years old)Both
Normal		 details
FecesDetected but not QuantifiedNot QuantifiedAdult (>18 years old)Both
Normal		 details
FecesDetected but not QuantifiedNot QuantifiedAdult (>18 years old)Both
Normal		 details
FecesDetected but not QuantifiedNot QuantifiedAdult (>18 years old)Both
Normal		 details
FecesDetected but not QuantifiedNot QuantifiedNot SpecifiedNot Specified
Normal		 details
SalivaDetected and Quantified2.10 +/- 2.46 uMAdult (>18 years old)Male
Normal
    • Sugimoto et al. (...
 details
SalivaDetected and Quantified9.28 +/- 7.73 uMAdult (>18 years old)BothNormal
    • Zerihun T. Dame, ...
 details
UrineDetected and Quantified0.65 (0.61-0.82) umol/mmol creatinineAdult (>18 years old)BothNormal
    • Geigy Scientific ...
 details
UrineDetected but not QuantifiedNot QuantifiedAdult (>18 years old)BothNormal details
Abnormal Concentrations
BiospecimenStatusValueAgeSexConditionReferenceDetails
Cerebrospinal Fluid (CSF)Detected and Quantified12.2 +/- 0.3 uMAdult (>18 years old)Not Specified
Alcoholism