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Showing metabocard for 3-Hydroxy-4-aminopyridine (HMDB0060741)

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Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2013-07-04 18:56:24 UTC
Update Date2023-02-21 17:30:13 UTC
HMDB IDHMDB0060741
Secondary Accession Numbers
  • HMDB60741
Metabolite Identification
Common Name3-Hydroxy-4-aminopyridine
Description3-Hydroxy-4-aminopyridine is a metabolite of dalfampridine. 4-Aminopyridine (fampridine, USAN dalfampridine) is an organic compound with the chemical formula C5H4N–NH2. The molecule is one of the three isomeric amines of pyridine. It is used primarily as a research tool, in characterizing subtypes of potassium channel, and has also been used to manage some of the symptoms of multiple sclerosis, and is indicated for symptomatic improvement of walking in adults with several variations of the disease. (Wikipedia)
Structure
Data?1677000613
MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0060741 (3-Hydroxy-4-aminopyridine)


  Mrv0541 07041311562D          

  8  8  0  0  0  0            999 V2000
    0.0000    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
    1.4289    0.8250    0.0000 C   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
    0.7145    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    1.2375    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  2  0  0  0  0
  4  1  1  0  0  0  0
  5  3  2  0  0  0  0
  5  4  1  0  0  0  0
  6  4  2  0  0  0  0
  7  2  1  0  0  0  0
  7  3  1  0  0  0  0
  8  5  1  0  0  0  0
M  END
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3D MOL for HMDB0060741 (3-Hydroxy-4-aminopyridine)

HMDB0060741
     RDKit          3D
3-Hydroxy-4-aminopyridine
 14 14  0  0  0  0  0  0  0  0999 V2000
    1.7383    1.4439    0.0554 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.6775    0.7165    0.0347 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5808    1.3264    0.1358 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7408    0.5882    0.1181 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6692   -0.7519    0.0010 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4670   -1.3424   -0.0963 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7403   -0.6438   -0.0838 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9432   -1.3148   -0.1880 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7068    1.0948   -0.0122 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5739    2.4093    0.2279 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7040    1.1139    0.2005 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5478   -1.3242   -0.0136 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3655   -2.4302   -0.1931 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8430   -0.8858   -0.1865 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  3
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  7  2  1  0
  1  9  1  0
  3 10  1  0
  4 11  1  0
  5 12  1  0
  6 13  1  0
  8 14  1  0
M  END
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3D SDF for HMDB0060741 (3-Hydroxy-4-aminopyridine)


  Mrv0541 07041311562D          

  8  8  0  0  0  0            999 V2000
    0.0000    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
    1.4289    0.8250    0.0000 C   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
    0.7145    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    1.2375    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  2  0  0  0  0
  4  1  1  0  0  0  0
  5  3  2  0  0  0  0
  5  4  1  0  0  0  0
  6  4  2  0  0  0  0
  7  2  1  0  0  0  0
  7  3  1  0  0  0  0
  8  5  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0060741

> <DATABASE_NAME>
hmdb

> <SMILES>
OC1=CNC=CC1=N

> <INCHI_IDENTIFIER>
InChI=1S/C5H6N2O/c6-4-1-2-7-3-5(4)8/h1-3,8H,(H2,6,7)

> <INCHI_KEY>
DBDKLFOUWUHPDW-UHFFFAOYSA-N

> <FORMULA>
C5H6N2O

> <MOLECULAR_WEIGHT>
110.1139

> <EXACT_MASS>
110.048012824

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_AVERAGE_POLARIZABILITY>
10.561962357878858

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
4-imino-1,4-dihydropyridin-3-ol

> <ALOGPS_LOGP>
-1.18

> <JCHEM_LOGP>
-0.7217762474736659

> <ALOGPS_LOGS>
-1.28

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
13.59885230588723

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.739571608112305

> <JCHEM_PKA_STRONGEST_BASIC>
11.948149884526673

> <JCHEM_POLAR_SURFACE_AREA>
56.11

> <JCHEM_REFRACTIVITY>
42.0558

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
5.79e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
4-imino-1H-pyridin-3-ol

> <JCHEM_VEBER_RULE>
0

$$$$
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3D-SDF for HMDB0060741 (3-Hydroxy-4-aminopyridine)

HMDB0060741
     RDKit          3D
3-Hydroxy-4-aminopyridine
 14 14  0  0  0  0  0  0  0  0999 V2000
    1.7383    1.4439    0.0554 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.6775    0.7165    0.0347 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5808    1.3264    0.1358 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7408    0.5882    0.1181 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6692   -0.7519    0.0010 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4670   -1.3424   -0.0963 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7403   -0.6438   -0.0838 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9432   -1.3148   -0.1880 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7068    1.0948   -0.0122 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5739    2.4093    0.2279 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7040    1.1139    0.2005 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5478   -1.3242   -0.0136 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3655   -2.4302   -0.1931 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8430   -0.8858   -0.1865 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  3
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  7  2  1  0
  1  9  1  0
  3 10  1  0
  4 11  1  0
  5 12  1  0
  6 13  1  0
  8 14  1  0
M  END
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PDB for HMDB0060741 (3-Hydroxy-4-aminopyridine)

HEADER    PROTEIN                                 04-JUL-13   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   04-JUL-13         0                                  
HETATM    1  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       1.334  -0.770   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       2.667   1.540   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       0.000   1.540   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       1.334   2.310   0.000  0.00  0.00           C+0
HETATM    6  N   UNK     0      -1.334   2.310   0.000  0.00  0.00           N+0
HETATM    7  N   UNK     0       2.667   0.000   0.000  0.00  0.00           N+0
HETATM    8  O   UNK     0       1.334   3.850   0.000  0.00  0.00           O+0
CONECT    1    2    4                                                       
CONECT    2    1    7                                                       
CONECT    3    5    7                                                       
CONECT    4    1    5    6                                                  
CONECT    5    3    4    8                                                  
CONECT    6    4                                                            
CONECT    7    2    3                                                       
CONECT    8    5                                                            
MASTER        0    0    0    0    0    0    0    0    8    0   16    0
END
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3D PDB for HMDB0060741 (3-Hydroxy-4-aminopyridine)

COMPND    HMDB0060741
HETATM    1  N1  UNL     1       1.738   1.444   0.055  1.00  0.00           N  
HETATM    2  C1  UNL     1       0.677   0.717   0.035  1.00  0.00           C  
HETATM    3  C2  UNL     1      -0.581   1.326   0.136  1.00  0.00           C  
HETATM    4  C3  UNL     1      -1.741   0.588   0.118  1.00  0.00           C  
HETATM    5  N2  UNL     1      -1.669  -0.752   0.001  1.00  0.00           N  
HETATM    6  C4  UNL     1      -0.467  -1.342  -0.096  1.00  0.00           C  
HETATM    7  C5  UNL     1       0.740  -0.644  -0.084  1.00  0.00           C  
HETATM    8  O1  UNL     1       1.943  -1.315  -0.188  1.00  0.00           O  
HETATM    9  H1  UNL     1       2.707   1.095  -0.012  1.00  0.00           H  
HETATM   10  H2  UNL     1      -0.574   2.409   0.228  1.00  0.00           H  
HETATM   11  H3  UNL     1      -2.704   1.114   0.201  1.00  0.00           H  
HETATM   12  H4  UNL     1      -2.548  -1.324  -0.014  1.00  0.00           H  
HETATM   13  H5  UNL     1      -0.366  -2.430  -0.193  1.00  0.00           H  
HETATM   14  H6  UNL     1       2.843  -0.886  -0.186  1.00  0.00           H  
CONECT    1    2    2    9
CONECT    2    3    7
CONECT    3    4    4   10
CONECT    4    5   11
CONECT    5    6   12
CONECT    6    7    7   13
CONECT    7    8
CONECT    8   14
END
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SMILES for HMDB0060741 (3-Hydroxy-4-aminopyridine)

OC1=CNC=CC1=N
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INCHI for HMDB0060741 (3-Hydroxy-4-aminopyridine)

InChI=1S/C5H6N2O/c6-4-1-2-7-3-5(4)8/h1-3,8H,(H2,6,7)
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View in JSmolView NMR AssignmentsView Stereo Labels
SynonymsNot Available
Chemical FormulaC5H6N2O
Average Molecular Weight110.1139
Monoisotopic Molecular Weight110.048012824
IUPAC Name4-imino-1,4-dihydropyridin-3-ol
Traditional Name4-imino-1H-pyridin-3-ol
CAS Registry Number52334-53-9
SMILES
OC1=CNC=CC1=N
InChI Identifier
InChI=1S/C5H6N2O/c6-4-1-2-7-3-5(4)8/h1-3,8H,(H2,6,7)
InChI KeyDBDKLFOUWUHPDW-UHFFFAOYSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as aminopyridines and derivatives. These are organic heterocyclic compounds containing an amino group attached to a pyridine ring.
KingdomOrganic compounds
Super ClassOrganoheterocyclic compounds
ClassPyridines and derivatives
Sub ClassAminopyridines and derivatives
Direct ParentAminopyridines and derivatives
Alternative Parents
Substituents
  • Hydroxypyridine
  • Aminopyridine
  • Heteroaromatic compound
  • Azacycle
  • Organic nitrogen compound
  • Organic oxygen compound
  • Organopnictogen compound
  • Hydrocarbon derivative
  • Primary amine
  • Organooxygen compound
  • Organonitrogen compound
  • Amine
  • 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
Water Solubility5.79 g/LALOGPS
logP-1.2ALOGPS
logP-0.72ChemAxon
logS-1.3ALOGPS
pKa (Strongest Acidic)9.74ChemAxon
pKa (Strongest Basic)11.95ChemAxon
Physiological Charge1ChemAxon
Hydrogen Acceptor Count3ChemAxon
Hydrogen Donor Count3ChemAxon
Polar Surface Area56.11 ŲChemAxon
Rotatable Bond Count0ChemAxon
Refractivity42.06 m³·mol⁻¹ChemAxon
Polarizability10.56 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]+120.11331661259
DarkChem[M-H]-117.22831661259
DeepCCS[M+H]+125.72230932474
DeepCCS[M-H]-123.71830932474
DeepCCS[M-2H]-159.28630932474
DeepCCS[M+Na]+133.93630932474
AllCCS[M+H]+122.332859911
AllCCS[M+H-H2O]+117.332859911
AllCCS[M+NH4]+127.032859911
AllCCS[M+Na]+128.432859911
AllCCS[M-H]-117.832859911
AllCCS[M+Na-2H]-120.332859911
AllCCS[M+HCOO]-123.032859911

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
3-Hydroxy-4-aminopyridineOC1=CNC=CC1=N1998.5Standard polar33892256
3-Hydroxy-4-aminopyridineOC1=CNC=CC1=N1226.5Standard non polar33892256
3-Hydroxy-4-aminopyridineOC1=CNC=CC1=N1353.4Semi standard non polar33892256

Derivatized

Derivative Name / StructureSMILESKovats RI ValueColumn TypeReference
3-Hydroxy-4-aminopyridine,1TMS,isomer #1C[Si](C)(C)OC1=C[NH]C=CC1=N1368.1Semi standard non polar33892256
3-Hydroxy-4-aminopyridine,1TMS,isomer #2C[Si](C)(C)N1C=CC(=N)C(O)=C11539.0Semi standard non polar33892256
3-Hydroxy-4-aminopyridine,1TMS,isomer #3C[Si](C)(C)N=C1C=C[NH]C=C1O1366.4Semi standard non polar33892256
3-Hydroxy-4-aminopyridine,2TMS,isomer #1C[Si](C)(C)OC1=CN([Si](C)(C)C)C=CC1=N1547.1Semi standard non polar33892256
3-Hydroxy-4-aminopyridine,2TMS,isomer #1C[Si](C)(C)OC1=CN([Si](C)(C)C)C=CC1=N1552.8Standard non polar33892256
3-Hydroxy-4-aminopyridine,2TMS,isomer #1C[Si](C)(C)OC1=CN([Si](C)(C)C)C=CC1=N1819.5Standard polar33892256
3-Hydroxy-4-aminopyridine,2TMS,isomer #2C[Si](C)(C)N=C1C=C[NH]C=C1O[Si](C)(C)C1421.7Semi standard non polar33892256
3-Hydroxy-4-aminopyridine,2TMS,isomer #2C[Si](C)(C)N=C1C=C[NH]C=C1O[Si](C)(C)C1503.1Standard non polar33892256
3-Hydroxy-4-aminopyridine,2TMS,isomer #2C[Si](C)(C)N=C1C=C[NH]C=C1O[Si](C)(C)C1686.4Standard polar33892256
3-Hydroxy-4-aminopyridine,2TMS,isomer #3C[Si](C)(C)N=C1C=CN([Si](C)(C)C)C=C1O1537.7Semi standard non polar33892256
3-Hydroxy-4-aminopyridine,2TMS,isomer #3C[Si](C)(C)N=C1C=CN([Si](C)(C)C)C=C1O1601.6Standard non polar33892256
3-Hydroxy-4-aminopyridine,2TMS,isomer #3C[Si](C)(C)N=C1C=CN([Si](C)(C)C)C=C1O1917.3Standard polar33892256
3-Hydroxy-4-aminopyridine,3TMS,isomer #1C[Si](C)(C)N=C1C=CN([Si](C)(C)C)C=C1O[Si](C)(C)C1575.6Semi standard non polar33892256
3-Hydroxy-4-aminopyridine,3TMS,isomer #1C[Si](C)(C)N=C1C=CN([Si](C)(C)C)C=C1O[Si](C)(C)C1684.1Standard non polar33892256
3-Hydroxy-4-aminopyridine,3TMS,isomer #1C[Si](C)(C)N=C1C=CN([Si](C)(C)C)C=C1O[Si](C)(C)C1758.1Standard polar33892256
3-Hydroxy-4-aminopyridine,1TBDMS,isomer #1CC(C)(C)[Si](C)(C)OC1=C[NH]C=CC1=N1659.0Semi standard non polar33892256
3-Hydroxy-4-aminopyridine,1TBDMS,isomer #2CC(C)(C)[Si](C)(C)N1C=CC(=N)C(O)=C11813.3Semi standard non polar33892256
3-Hydroxy-4-aminopyridine,1TBDMS,isomer #3CC(C)(C)[Si](C)(C)N=C1C=C[NH]C=C1O1612.7Semi standard non polar33892256
3-Hydroxy-4-aminopyridine,2TBDMS,isomer #1CC(C)(C)[Si](C)(C)OC1=CN([Si](C)(C)C(C)(C)C)C=CC1=N2048.3Semi standard non polar33892256
3-Hydroxy-4-aminopyridine,2TBDMS,isomer #1CC(C)(C)[Si](C)(C)OC1=CN([Si](C)(C)C(C)(C)C)C=CC1=N1993.4Standard non polar33892256
3-Hydroxy-4-aminopyridine,2TBDMS,isomer #1CC(C)(C)[Si](C)(C)OC1=CN([Si](C)(C)C(C)(C)C)C=CC1=N2043.2Standard polar33892256
3-Hydroxy-4-aminopyridine,2TBDMS,isomer #2CC(C)(C)[Si](C)(C)N=C1C=C[NH]C=C1O[Si](C)(C)C(C)(C)C1907.1Semi standard non polar33892256
3-Hydroxy-4-aminopyridine,2TBDMS,isomer #2CC(C)(C)[Si](C)(C)N=C1C=C[NH]C=C1O[Si](C)(C)C(C)(C)C1920.6Standard non polar33892256
3-Hydroxy-4-aminopyridine,2TBDMS,isomer #2CC(C)(C)[Si](C)(C)N=C1C=C[NH]C=C1O[Si](C)(C)C(C)(C)C1953.1Standard polar33892256
3-Hydroxy-4-aminopyridine,2TBDMS,isomer #3CC(C)(C)[Si](C)(C)N=C1C=CN([Si](C)(C)C(C)(C)C)C=C1O2048.3Semi standard non polar33892256
3-Hydroxy-4-aminopyridine,2TBDMS,isomer #3CC(C)(C)[Si](C)(C)N=C1C=CN([Si](C)(C)C(C)(C)C)C=C1O2023.6Standard non polar33892256
3-Hydroxy-4-aminopyridine,2TBDMS,isomer #3CC(C)(C)[Si](C)(C)N=C1C=CN([Si](C)(C)C(C)(C)C)C=C1O2095.7Standard polar33892256
3-Hydroxy-4-aminopyridine,3TBDMS,isomer #1CC(C)(C)[Si](C)(C)N=C1C=CN([Si](C)(C)C(C)(C)C)C=C1O[Si](C)(C)C(C)(C)C2259.0Semi standard non polar33892256
3-Hydroxy-4-aminopyridine,3TBDMS,isomer #1CC(C)(C)[Si](C)(C)N=C1C=CN([Si](C)(C)C(C)(C)C)C=C1O[Si](C)(C)C(C)(C)C2304.4Standard non polar33892256
3-Hydroxy-4-aminopyridine,3TBDMS,isomer #1CC(C)(C)[Si](C)(C)N=C1C=CN([Si](C)(C)C(C)(C)C)C=C1O[Si](C)(C)C(C)(C)C2107.4Standard polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted GC-MSPredicted GC-MS Spectrum - 3-Hydroxy-4-aminopyridine GC-MS (Non-derivatized) - 70eV, Positivesplash10-03di-9400000000-854e425cf3f7e1cec9af2017-09-20Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 3-Hydroxy-4-aminopyridine GC-MS (1 TMS) - 70eV, Positivesplash10-02mi-9800000000-751933b430f19a4a258a2017-10-06Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 3-Hydroxy-4-aminopyridine GC-MS (Non-derivatized) - 70eV, PositiveNot Available2021-10-12Wishart LabView Spectrum

MS/MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 3-Hydroxy-4-aminopyridine 10V, Positive-QTOFsplash10-03di-0900000000-aef35aa0d7b03f901ea32016-06-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 3-Hydroxy-4-aminopyridine 20V, Positive-QTOFsplash10-03di-3900000000-602d0e9cfe624e745a762016-06-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 3-Hydroxy-4-aminopyridine 40V, Positive-QTOFsplash10-0udi-9000000000-a886af5f08537180fa052016-06-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 3-Hydroxy-4-aminopyridine 10V, Negative-QTOFsplash10-0a4i-2900000000-1a71b4400b892323f6452016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 3-Hydroxy-4-aminopyridine 20V, Negative-QTOFsplash10-0a4i-2900000000-e4ee0c59fe5432e692912016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 3-Hydroxy-4-aminopyridine 40V, Negative-QTOFsplash10-0udi-9000000000-f40c6f9547b84d754eb92016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 3-Hydroxy-4-aminopyridine 10V, Positive-QTOFsplash10-03di-0900000000-93059203859099fa37d82021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 3-Hydroxy-4-aminopyridine 20V, Positive-QTOFsplash10-0gx0-9400000000-fe0c6e95449f4e3b23992021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 3-Hydroxy-4-aminopyridine 40V, Positive-QTOFsplash10-0udi-9000000000-de7ffb197e05e930d7742021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 3-Hydroxy-4-aminopyridine 10V, Negative-QTOFsplash10-0a4i-0900000000-54009a42432c07b2ea862021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 3-Hydroxy-4-aminopyridine 20V, Negative-QTOFsplash10-0a4i-6900000000-be863cf6237f8cee567a2021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 3-Hydroxy-4-aminopyridine 40V, Negative-QTOFsplash10-0udi-9000000000-5ac19836fbadf8b3b69f2021-10-12Wishart LabView Spectrum

NMR Spectra

Spectrum TypeDescriptionDeposition DateSourceView
Predicted 1D NMR1H NMR Spectrum (1D, 100 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 100 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 1000 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 1000 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 200 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 200 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 300 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 300 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 400 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 400 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 500 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 500 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 600 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 600 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 700 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 700 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 800 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 800 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 900 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 900 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum

IR Spectra

Spectrum TypeDescriptionDeposition DateSourceView
Predicted IR SpectrumIR Ion Spectrum (Predicted IRIS Spectrum, Adduct: [M-H]-)2023-02-04FELIX labView Spectrum
Predicted IR SpectrumIR Ion Spectrum (Predicted IRIS Spectrum, Adduct: [M+H]+)2023-02-04FELIX labView Spectrum
Predicted IR SpectrumIR Ion Spectrum (Predicted IRIS Spectrum, Adduct: [M+Na]+)2023-02-04FELIX labView Spectrum
Biological Properties
Cellular Locations
  • Cytoplasm
Biospecimen Locations
  • Blood
  • Urine
Tissue Locations
  • Kidney
  • Liver
Pathways
Normal Concentrations
BiospecimenStatusValueAgeSexConditionReferenceDetails
BloodExpected but not QuantifiedNot QuantifiedNot AvailableNot AvailableNormal
      Not Available
 details
UrineExpected but not QuantifiedNot QuantifiedNot AvailableNot AvailableNormal
      Not Available
 details
Abnormal Concentrations
Not Available
Associated Disorders and Diseases
Disease ReferencesNone
Associated OMIM IDsNone
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FooDB IDNot Available
KNApSAcK IDNot Available
Chemspider IDNot Available
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound2762419
PDB IDNot Available
ChEBI IDNot Available
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB IDNot Available
Good Scents IDNot Available
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Not Available
General ReferencesNot Available