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Showing metabocard for 3-Pyridinemethanol (HMDB0245980)

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IdentificationTaxonomyOntologyPhysical propertiesSpectraBiological propertiesConcentrationsLinksReferencesXML
Record Information
Version5.0
StatusDetected but not Quantified
Creation Date2021-09-10 23:01:28 UTC
Update Date2022-09-22 17:44:20 UTC
HMDB IDHMDB0245980
Secondary Accession NumbersNone
Metabolite Identification
Common Name3-Pyridinemethanol
DescriptionNicotinyl alcohol, also known as 3-pyridinylcarbinol or 3-pyridylmethanol, belongs to the class of organic compounds known as pyridines and derivatives. Pyridines and derivatives are compounds containing a pyridine ring, which is a six-member aromatic heterocycle which consists of one nitrogen atom and five carbon atoms. Based on a literature review a small amount of articles have been published on Nicotinyl alcohol. This compound has been identified in human blood as reported by (PMID: 31557052 ). 3-pyridinemethanol is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically 3-Pyridinemethanol is part of the human exposome. The exposome can be defined as the collection of all the exposures of an individual in a lifetime and how those exposures relate to health. An individual's exposure begins before birth and includes insults from environmental and occupational sources.
Structure
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MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0245980 (3-Pyridinemethanol)


  Mrv0541 02231217282D          

  8  8  0  0  0  0            999 V2000
    0.0000    2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  3  8  1  0  0  0  0
M  END
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3D MOL for HMDB0245980 (3-Pyridinemethanol)

HMDB0245980
     RDKit          3D
3-Pyridinemethanol
 15 15  0  0  0  0  0  0  0  0999 V2000
   -2.4865    0.4725    0.8414 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8410   -0.3316   -0.1144 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3624   -0.2205   -0.0148 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3597    0.7218   -0.7216 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7238    0.7483   -0.5652 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4116   -0.1174    0.2614 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6877   -1.0240    0.9375 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.3482   -1.0745    0.8048 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8247    1.2761    0.3912 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1860   -1.3679    0.0868 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2130   -0.0847   -1.1416 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1813    1.3996   -1.3692 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3046    1.4815   -1.1126 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5039   -0.0605    0.3563 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2446   -1.8187    1.3600 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  3  1  0
  1  9  1  0
  2 10  1  0
  2 11  1  0
  4 12  1  0
  5 13  1  0
  6 14  1  0
  8 15  1  0
M  END
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3D SDF for HMDB0245980 (3-Pyridinemethanol)


  Mrv0541 02231217282D          

  8  8  0  0  0  0            999 V2000
    0.0000    2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  3  8  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0245980

> <DATABASE_NAME>
hmdb

> <SMILES>
OCC1=CC=CN=C1

> <INCHI_IDENTIFIER>
InChI=1S/C6H7NO/c8-5-6-2-1-3-7-4-6/h1-4,8H,5H2

> <INCHI_KEY>
MVQVNTPHUGQQHK-UHFFFAOYSA-N

> <FORMULA>
C6H7NO

> <MOLECULAR_WEIGHT>
109.1259

> <EXACT_MASS>
109.052763851

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_AVERAGE_POLARIZABILITY>
11.227756199860899

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
pyridin-3-ylmethanol

> <ALOGPS_LOGP>
-0.13

> <JCHEM_LOGP>
-0.011776378333333407

> <ALOGPS_LOGS>
0.46

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
14.690153284532908

> <JCHEM_PKA_STRONGEST_BASIC>
4.728595177886644

> <JCHEM_POLAR_SURFACE_AREA>
33.120000000000005

> <JCHEM_REFRACTIVITY>
30.716999999999995

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.12e+02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
β pyridylcarbinol

> <JCHEM_VEBER_RULE>
1

$$$$
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3D-SDF for HMDB0245980 (3-Pyridinemethanol)

HMDB0245980
     RDKit          3D
3-Pyridinemethanol
 15 15  0  0  0  0  0  0  0  0999 V2000
   -2.4865    0.4725    0.8414 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8410   -0.3316   -0.1144 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3624   -0.2205   -0.0148 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3597    0.7218   -0.7216 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7238    0.7483   -0.5652 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4116   -0.1174    0.2614 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6877   -1.0240    0.9375 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.3482   -1.0745    0.8048 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8247    1.2761    0.3912 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1860   -1.3679    0.0868 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2130   -0.0847   -1.1416 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1813    1.3996   -1.3692 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3046    1.4815   -1.1126 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5039   -0.0605    0.3563 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2446   -1.8187    1.3600 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  3  1  0
  1  9  1  0
  2 10  1  0
  2 11  1  0
  4 12  1  0
  5 13  1  0
  6 14  1  0
  8 15  1  0
M  END
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PDB for HMDB0245980 (3-Pyridinemethanol)

HEADER    PROTEIN                                 23-FEB-12   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   23-FEB-12         0                                  
HETATM    1  O   UNK     0       0.000   4.620   0.000  0.00  0.00           O+0
HETATM    2  C   UNK     0       1.334   3.850   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       1.334   2.310   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       2.667   1.540   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       2.667   0.000   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       1.334  -0.770   0.000  0.00  0.00           C+0
HETATM    7  N   UNK     0       0.000   0.000   0.000  0.00  0.00           N+0
HETATM    8  C   UNK     0       0.000   1.540   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4    8                                                  
CONECT    4    3    5                                                       
CONECT    5    4    6                                                       
CONECT    6    5    7                                                       
CONECT    7    6    8                                                       
CONECT    8    7    3                                                       
MASTER        0    0    0    0    0    0    0    0    8    0   16    0
END
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3D PDB for HMDB0245980 (3-Pyridinemethanol)

COMPND    HMDB0245980
HETATM    1  O1  UNL     1      -2.487   0.472   0.841  1.00  0.00           O  
HETATM    2  C1  UNL     1      -1.841  -0.332  -0.114  1.00  0.00           C  
HETATM    3  C2  UNL     1      -0.362  -0.221  -0.015  1.00  0.00           C  
HETATM    4  C3  UNL     1       0.360   0.722  -0.722  1.00  0.00           C  
HETATM    5  C4  UNL     1       1.724   0.748  -0.565  1.00  0.00           C  
HETATM    6  C5  UNL     1       2.412  -0.117   0.261  1.00  0.00           C  
HETATM    7  N1  UNL     1       1.688  -1.024   0.938  1.00  0.00           N  
HETATM    8  C6  UNL     1       0.348  -1.075   0.805  1.00  0.00           C  
HETATM    9  H1  UNL     1      -2.825   1.276   0.391  1.00  0.00           H  
HETATM   10  H2  UNL     1      -2.186  -1.368   0.087  1.00  0.00           H  
HETATM   11  H3  UNL     1      -2.213  -0.085  -1.142  1.00  0.00           H  
HETATM   12  H4  UNL     1      -0.181   1.400  -1.369  1.00  0.00           H  
HETATM   13  H5  UNL     1       2.305   1.481  -1.113  1.00  0.00           H  
HETATM   14  H6  UNL     1       3.504  -0.060   0.356  1.00  0.00           H  
HETATM   15  H7  UNL     1      -0.245  -1.819   1.360  1.00  0.00           H  
CONECT    1    2    9
CONECT    2    3   10   11
CONECT    3    4    4    8
CONECT    4    5   12
CONECT    5    6    6   13
CONECT    6    7   14
CONECT    7    8    8
CONECT    8   15
END
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SMILES for HMDB0245980 (3-Pyridinemethanol)

OCC1=CC=CN=C1
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INCHI for HMDB0245980 (3-Pyridinemethanol)

InChI=1S/C6H7NO/c8-5-6-2-1-3-7-4-6/h1-4,8H,5H2
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View in JSmolView NMR AssignmentsView Stereo Labels
Synonyms
ValueSource
3-(Hydroxymethyl)pyridineChEBI
3-Picolyl alcoholChEBI
3-PyridinylcarbinolChEBI
3-PyridinylmethanolChEBI
3-PyridylcarbinolChEBI
3-PyridylmethanolChEBI
beta-Picolyl alcoholChEBI
beta-PyridinecarbinolChEBI
beta-PyridylcarbinolChEBI
Nicotinic alcoholChEBI
Omega-hydroxy-3-picolineChEBI
Pyridine 3-methanolChEBI
Pyridine-3-carbinolChEBI
RoniacolKegg
b-Picolyl alcoholGenerator
Β-picolyl alcoholGenerator
b-PyridinecarbinolGenerator
Β-pyridinecarbinolGenerator
b-PyridylcarbinolGenerator
Β-pyridylcarbinolGenerator
NicotinyltartrateMeSH
RadecolMeSH
RonicolMeSH
3-HydroxymethylpyridineMeSH
Nicomethanol hydrofluorideMeSH
Alcohol, nicotinicMeSH
3 HydroxymethylpyridineMeSH
Alcohol, nicotinylMeSH
Hydrofluoride, nicomethanolMeSH
Nicotinyl alcoholMeSH, ChEBI
Pyridine 3 methanolMeSH
Pyridine-3-methanolMeSH
PyridylcarbinolMeSH
Ronicol retardMeSH
beta PyridylcarbinolMeSH
Chemical FormulaC6H7NO
Average Molecular Weight109.1259
Monoisotopic Molecular Weight109.052763851
IUPAC Namepyridin-3-ylmethanol
Traditional Nameβ pyridylcarbinol
CAS Registry NumberNot Available
SMILES
OCC1=CC=CN=C1
InChI Identifier
InChI=1S/C6H7NO/c8-5-6-2-1-3-7-4-6/h1-4,8H,5H2
InChI KeyMVQVNTPHUGQQHK-UHFFFAOYSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as pyridines and derivatives. Pyridines and derivatives are compounds containing a pyridine ring, which is a six-member aromatic heterocycle which consists of one nitrogen atom and five carbon atoms.
KingdomOrganic compounds
Super ClassOrganoheterocyclic compounds
ClassPyridines and derivatives
Sub ClassNot Available
Direct ParentPyridines and derivatives
Alternative Parents
Substituents
  • Pyridine
  • Heteroaromatic compound
  • Azacycle
  • Organic nitrogen compound
  • Organic oxygen compound
  • Organopnictogen compound
  • Hydrocarbon derivative
  • Aromatic alcohol
  • Primary alcohol
  • Organooxygen compound
  • Organonitrogen compound
  • Alcohol
  • Aromatic heteromonocyclic compound
Molecular FrameworkAromatic heteromonocyclic compounds
External DescriptorsNot Available
Ontology
Physiological effectNot Available
Disposition
Biological location
ProcessNot Available
RoleNot Available
Physical Properties
StateNot Available
Experimental Molecular Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogPNot AvailableNot Available
Experimental Chromatographic PropertiesNot Available
Predicted Molecular Properties
PropertyValueSource
logP-0.13ALOGPS
logP-0.012ChemAxon
logS0.46ALOGPS
pKa (Strongest Acidic)14.69ChemAxon
pKa (Strongest Basic)4.73ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count2ChemAxon
Hydrogen Donor Count1ChemAxon
Polar Surface Area33.12 ŲChemAxon
Rotatable Bond Count1ChemAxon
Refractivity30.72 m³·mol⁻¹ChemAxon
Polarizability11.23 ųChemAxon
Number of Rings1ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterNoChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleNoChemAxon
Predicted Chromatographic Properties

Predicted Collision Cross Sections

PredictorAdduct TypeCCS Value (Å2)Reference
DeepCCS[M+H]+122.68430932474
DeepCCS[M-H]-120.01430932474
DeepCCS[M-2H]-156.4130932474
DeepCCS[M+Na]+131.10430932474
AllCCS[M+H]+122.432859911
AllCCS[M+H-H2O]+117.432859911
AllCCS[M+NH4]+127.132859911
AllCCS[M+Na]+128.432859911
AllCCS[M-H]-121.232859911
AllCCS[M+Na-2H]-123.732859911
AllCCS[M+HCOO]-126.532859911

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
3-PyridinemethanolOCC1=CC=CN=C12153.2Standard polar33892256
3-PyridinemethanolOCC1=CC=CN=C11142.8Standard non polar33892256
3-PyridinemethanolOCC1=CC=CN=C11167.4Semi standard non polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted GC-MSPredicted GC-MS Spectrum - 3-Pyridinemethanol GC-MS (Non-derivatized) - 70eV, Positivesplash10-0a7l-9200000000-b3c22759ddeaedbfe4792021-09-23Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 3-Pyridinemethanol GC-MS (Non-derivatized) - 70eV, PositiveNot Available2021-10-12Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 3-Pyridinemethanol GC-MS (TMS_1_1) - 70eV, PositiveNot Available2021-11-03Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 3-Pyridinemethanol GC-MS (TBDMS_1_1) - 70eV, PositiveNot Available2021-11-03Wishart LabView Spectrum

MS/MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Experimental LC-MS/MSLC-MS/MS Spectrum - 3-Pyridinemethanol 35V, Positive-QTOFsplash10-03dl-9600000000-dd11183092b6c2949e532021-09-20HMDB team, MONAView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 3-Pyridinemethanol 10V, Positive-QTOFsplash10-03di-0900000000-8ea8030aaa83e49a20462016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 3-Pyridinemethanol 20V, Positive-QTOFsplash10-03di-4900000000-d1940ec8cee2d0e9b0282016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 3-Pyridinemethanol 40V, Positive-QTOFsplash10-0f89-9000000000-0f09d8ea360698eba4712016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 3-Pyridinemethanol 10V, Negative-QTOFsplash10-0a4i-2900000000-5d3917e89caaad17e9b52016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 3-Pyridinemethanol 20V, Negative-QTOFsplash10-0a6r-9700000000-32b2e91ab3e9f175b6592016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 3-Pyridinemethanol 40V, Negative-QTOFsplash10-004i-9000000000-f1ffec8f6217b57a35fc2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 3-Pyridinemethanol 10V, Positive-QTOFsplash10-03dl-5900000000-cbde6f002e15535574182021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 3-Pyridinemethanol 20V, Positive-QTOFsplash10-0006-9100000000-eac96361c454a41b4f472021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 3-Pyridinemethanol 40V, Positive-QTOFsplash10-014l-9000000000-cead7c8dccddfeb95eaf2021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 3-Pyridinemethanol 10V, Negative-QTOFsplash10-004i-9200000000-0a35c28c77b18523e3d72021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 3-Pyridinemethanol 20V, Negative-QTOFsplash10-004i-9000000000-c2850ce6846335b0374d2021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 3-Pyridinemethanol 40V, Negative-QTOFsplash10-0fvi-9000000000-a7c73f0d29eef068aa3a2021-10-12Wishart LabView Spectrum

NMR Spectra

Spectrum TypeDescriptionDeposition DateSourceView
Predicted 1D NMR1H NMR Spectrum (1D, 100 MHz, D2O, predicted)2021-10-13Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 100 MHz, D2O, predicted)2021-10-13Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 1000 MHz, D2O, predicted)2021-10-13Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 1000 MHz, D2O, predicted)2021-10-13Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 200 MHz, D2O, predicted)2021-10-13Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 200 MHz, D2O, predicted)2021-10-13Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 300 MHz, D2O, predicted)2021-10-13Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 300 MHz, D2O, predicted)2021-10-13Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 400 MHz, D2O, predicted)2021-10-13Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 400 MHz, D2O, predicted)2021-10-13Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 500 MHz, D2O, predicted)2021-10-13Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 500 MHz, D2O, predicted)2021-10-13Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 600 MHz, D2O, predicted)2021-10-13Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 600 MHz, D2O, predicted)2021-10-13Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 700 MHz, D2O, predicted)2021-10-13Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 700 MHz, D2O, predicted)2021-10-13Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 800 MHz, D2O, predicted)2021-10-13Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 800 MHz, D2O, predicted)2021-10-13Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 900 MHz, D2O, predicted)2021-10-13Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 900 MHz, D2O, predicted)2021-10-13Wishart LabView Spectrum
Biological Properties
Cellular LocationsNot Available
Biospecimen Locations
  • Blood
  • Urine
Tissue LocationsNot Available
Pathways
Normal Concentrations
BiospecimenStatusValueAgeSexConditionReferenceDetails
BloodDetected but not QuantifiedNot QuantifiedNot SpecifiedNot SpecifiedNormal details
Abnormal Concentrations
BiospecimenStatusValueAgeSexConditionReferenceDetails
UrineDetected but not QuantifiedNot QuantifiedNot SpecifiedNot SpecifiedCancer patients undergoing total body irradiation details
Associated Disorders and Diseases
Disease ReferencesNone
Associated OMIM IDsNone
DrugBank IDDB04145
Phenol Explorer Compound IDNot Available
FooDB IDNot Available
KNApSAcK IDNot Available
Chemspider ID7229
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNicotinyl_alcohol
METLIN IDNot Available
PubChem CompoundNot Available
PDB IDNot Available
ChEBI ID45213
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB IDNot Available
Good Scents IDrw1193151
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Not Available
General References
  1. Barupal DK, Fiehn O: Generating the Blood Exposome Database Using a Comprehensive Text Mining and Database Fusion Approach. Environ Health Perspect. 2019 Sep;127(9):97008. doi: 10.1289/EHP4713. Epub 2019 Sep 26. [PubMed:31557052 ]