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Showing metabocard for 4-Hydroxybenzeneacetonitrile (HMDB0029757)

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Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2012-09-11 17:32:26 UTC
Update Date2023-02-21 17:19:14 UTC
HMDB IDHMDB0029757
Secondary Accession Numbers
  • HMDB29757
Metabolite Identification
Common Name4-Hydroxybenzeneacetonitrile
Description4-Hydroxybenzeneacetonitrile, also known as 4-hydroxybenzyl cyanide or 4-hydroxyphenylacetate nitrile, belongs to the class of organic compounds known as benzyl cyanides. These are organic compounds containing an acetonitrile with one hydrogen replaced by a phenyl group. 4-Hydroxybenzeneacetonitrile has been detected, but not quantified in, several different foods, such as common walnuts (Juglans regia), broad beans (Vicia faba), nectarines (Prunus persica var. nucipersica), jicamas (Pachyrhizus erosus), and yellow wax beans (Phaseolus vulgaris). This could make 4-hydroxybenzeneacetonitrile a potential biomarker for the consumption of these foods. 4-Hydroxybenzeneacetonitrile is a secondary metabolite. Secondary metabolites are metabolically or physiologically non-essential metabolites that may serve a role as defense or signalling molecules. In some cases they are simply molecules that arise from the incomplete metabolism of other secondary metabolites. Based on a literature review very few articles have been published on 4-Hydroxybenzeneacetonitrile.
Structure
Data?1676999954
MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0029757 (4-Hydroxybenzeneacetonitrile)


  Mrv1652304152021072D          

 10 10  0  0  0  0            999 V2000
    0.9381   -1.8777    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6526   -2.2902    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2236   -2.2902    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9381   -1.0527    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6526   -3.1152    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2236   -3.1152    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6526   -0.6402    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9381   -3.5277    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3670   -0.2277    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.9381   -4.3526    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  2  0  0  0  0
  1  4  1  0  0  0  0
  2  5  2  0  0  0  0
  3  6  1  0  0  0  0
  4  7  1  0  0  0  0
  5  8  1  0  0  0  0
  7  9  3  0  0  0  0
  8 10  1  0  0  0  0
  6  8  2  0  0  0  0
M  END
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3D MOL for HMDB0029757 (4-Hydroxybenzeneacetonitrile)

HMDB0029757
     RDKit          3D
4-Hydroxybenzeneacetonitrile
 17 17  0  0  0  0  0  0  0  0999 V2000
   -3.5064    1.1717    1.0784 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9271    0.4102    0.4234 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1934   -0.5638   -0.3835 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7417   -0.2898   -0.1903 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0358    0.5799   -0.9955 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3106    0.8221   -0.8018 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9823    0.1846    0.2205 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3555    0.4350    0.4140 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2934   -0.6800    1.0255 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0580   -0.9239    0.8322 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4418   -0.4653   -1.4612 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4287   -1.5851   -0.0075 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5723    1.0823   -1.8037 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8393    1.5232   -1.4656 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8303    1.0815   -0.2027 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8332   -1.1715    1.8218 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5395   -1.6112    1.4962 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  3  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  7  9  1  0
  9 10  2  0
 10  4  1  0
  3 11  1  0
  3 12  1  0
  5 13  1  0
  6 14  1  0
  8 15  1  0
  9 16  1  0
 10 17  1  0
M  END
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3D SDF for HMDB0029757 (4-Hydroxybenzeneacetonitrile)


  Mrv1652304152021072D          

 10 10  0  0  0  0            999 V2000
    0.9381   -1.8777    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6526   -2.2902    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2236   -2.2902    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9381   -1.0527    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6526   -3.1152    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2236   -3.1152    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6526   -0.6402    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9381   -3.5277    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3670   -0.2277    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.9381   -4.3526    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  2  0  0  0  0
  1  4  1  0  0  0  0
  2  5  2  0  0  0  0
  3  6  1  0  0  0  0
  4  7  1  0  0  0  0
  5  8  1  0  0  0  0
  7  9  3  0  0  0  0
  8 10  1  0  0  0  0
  6  8  2  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0029757

> <DATABASE_NAME>
hmdb

> <SMILES>
OC1=CC=C(CC#N)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C8H7NO/c9-6-5-7-1-3-8(10)4-2-7/h1-4,10H,5H2

> <INCHI_KEY>
AYKYOOPFBCOXSL-UHFFFAOYSA-N

> <FORMULA>
C8H7NO

> <MOLECULAR_WEIGHT>
133.1473

> <EXACT_MASS>
133.052763851

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
17

> <JCHEM_AVERAGE_POLARIZABILITY>
13.708892234222006

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-(4-hydroxyphenyl)acetonitrile

> <ALOGPS_LOGP>
1.93

> <JCHEM_LOGP>
1.3653776503333332

> <ALOGPS_LOGS>
-1.24

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
15.094164080096675

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.490824479878434

> <JCHEM_PKA_STRONGEST_BASIC>
-5.958759212245586

> <JCHEM_POLAR_SURFACE_AREA>
44.019999999999996

> <JCHEM_REFRACTIVITY>
38.3258

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
7.71e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
PHBC

> <JCHEM_VEBER_RULE>
0

$$$$
Download

3D-SDF for HMDB0029757 (4-Hydroxybenzeneacetonitrile)

HMDB0029757
     RDKit          3D
4-Hydroxybenzeneacetonitrile
 17 17  0  0  0  0  0  0  0  0999 V2000
   -3.5064    1.1717    1.0784 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9271    0.4102    0.4234 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1934   -0.5638   -0.3835 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7417   -0.2898   -0.1903 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0358    0.5799   -0.9955 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3106    0.8221   -0.8018 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9823    0.1846    0.2205 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3555    0.4350    0.4140 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2934   -0.6800    1.0255 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0580   -0.9239    0.8322 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4418   -0.4653   -1.4612 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4287   -1.5851   -0.0075 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5723    1.0823   -1.8037 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8393    1.5232   -1.4656 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8303    1.0815   -0.2027 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8332   -1.1715    1.8218 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5395   -1.6112    1.4962 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  3  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  7  9  1  0
  9 10  2  0
 10  4  1  0
  3 11  1  0
  3 12  1  0
  5 13  1  0
  6 14  1  0
  8 15  1  0
  9 16  1  0
 10 17  1  0
M  END
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PDB for HMDB0029757 (4-Hydroxybenzeneacetonitrile)

HEADER    PROTEIN                                 15-APR-20   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   15-APR-20         0                                  
HETATM    1  C   UNK     0       1.751  -3.505   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       3.085  -4.275   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       0.417  -4.275   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       1.751  -1.965   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       3.085  -5.815   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       0.417  -5.815   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       3.085  -1.195   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       1.751  -6.585   0.000  0.00  0.00           C+0
HETATM    9  N   UNK     0       4.418  -0.425   0.000  0.00  0.00           N+0
HETATM   10  O   UNK     0       1.751  -8.125   0.000  0.00  0.00           O+0
CONECT    1    2    3    4                                                  
CONECT    2    1    5                                                       
CONECT    3    1    6                                                       
CONECT    4    1    7                                                       
CONECT    5    2    8                                                       
CONECT    6    3    8                                                       
CONECT    7    4    9                                                       
CONECT    8    5   10    6                                                  
CONECT    9    7                                                            
CONECT   10    8                                                            
MASTER        0    0    0    0    0    0    0    0   10    0   20    0
END
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3D PDB for HMDB0029757 (4-Hydroxybenzeneacetonitrile)

COMPND    HMDB0029757
HETATM    1  N1  UNL     1      -3.506   1.172   1.078  1.00  0.00           N  
HETATM    2  C1  UNL     1      -2.927   0.410   0.423  1.00  0.00           C  
HETATM    3  C2  UNL     1      -2.193  -0.564  -0.384  1.00  0.00           C  
HETATM    4  C3  UNL     1      -0.742  -0.290  -0.190  1.00  0.00           C  
HETATM    5  C4  UNL     1      -0.036   0.580  -0.996  1.00  0.00           C  
HETATM    6  C5  UNL     1       1.311   0.822  -0.802  1.00  0.00           C  
HETATM    7  C6  UNL     1       1.982   0.185   0.221  1.00  0.00           C  
HETATM    8  O1  UNL     1       3.356   0.435   0.414  1.00  0.00           O  
HETATM    9  C7  UNL     1       1.293  -0.680   1.026  1.00  0.00           C  
HETATM   10  C8  UNL     1      -0.058  -0.924   0.832  1.00  0.00           C  
HETATM   11  H1  UNL     1      -2.442  -0.465  -1.461  1.00  0.00           H  
HETATM   12  H2  UNL     1      -2.429  -1.585  -0.008  1.00  0.00           H  
HETATM   13  H3  UNL     1      -0.572   1.082  -1.804  1.00  0.00           H  
HETATM   14  H4  UNL     1       1.839   1.523  -1.466  1.00  0.00           H  
HETATM   15  H5  UNL     1       3.830   1.082  -0.203  1.00  0.00           H  
HETATM   16  H6  UNL     1       1.833  -1.172   1.822  1.00  0.00           H  
HETATM   17  H7  UNL     1      -0.539  -1.611   1.496  1.00  0.00           H  
CONECT    1    2    2    2
CONECT    2    3
CONECT    3    4   11   12
CONECT    4    5    5   10
CONECT    5    6   13
CONECT    6    7    7   14
CONECT    7    8    9
CONECT    8   15
CONECT    9   10   10   16
CONECT   10   17
END
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SMILES for HMDB0029757 (4-Hydroxybenzeneacetonitrile)

OC1=CC=C(CC#N)C=C1
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INCHI for HMDB0029757 (4-Hydroxybenzeneacetonitrile)

InChI=1S/C8H7NO/c9-6-5-7-1-3-8(10)4-2-7/h1-4,10H,5H2
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View in JSmolView NMR AssignmentsView Stereo Labels
Synonyms
ValueSource
4-Hydroxybenzyl cyanideChEBI
4-HydroxybenzylcyanideChEBI
4-Hydroxyphenylacetic acid nitrileChEBI
4-HydroxyphenylacetonitrileChEBI
4-Hydroxyphenylacetate nitrileGenerator
4-HydroxybenzeneacetonitrileChEBI
(4-Hydroxyphenyl)acetonitrileHMDB
4-(Cyanomethyl)phenolHMDB
P-Hydroxybenzyl cyanideHMDB
P-HydroxyphenylacetonitrileHMDB
PHBCMeSH
4-Hydroxybenzylcyanide, 14C-labeledMeSH
Para-hydroxybenzylcyanideMeSH
Chemical FormulaC8H7NO
Average Molecular Weight133.1473
Monoisotopic Molecular Weight133.052763851
IUPAC Name2-(4-hydroxyphenyl)acetonitrile
Traditional NamePHBC
CAS Registry Number14191-95-8
SMILES
OC1=CC=C(CC#N)C=C1
InChI Identifier
InChI=1S/C8H7NO/c9-6-5-7-1-3-8(10)4-2-7/h1-4,10H,5H2
InChI KeyAYKYOOPFBCOXSL-UHFFFAOYSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as benzyl cyanides. These are organic compounds containing an acetonitrile with one hydrogen replaced by a phenyl group.
KingdomOrganic compounds
Super ClassBenzenoids
ClassBenzene and substituted derivatives
Sub ClassBenzyl cyanides
Direct ParentBenzyl cyanides
Alternative Parents
Substituents
  • Benzyl-cyanide
  • 1-hydroxy-2-unsubstituted benzenoid
  • Phenol
  • Nitrile
  • Carbonitrile
  • Organic nitrogen compound
  • Organic oxygen compound
  • Organopnictogen compound
  • Hydrocarbon derivative
  • Organooxygen compound
  • Organonitrogen compound
  • Aromatic homomonocyclic compound
Molecular FrameworkAromatic homomonocyclic compounds
External Descriptors
Ontology
Physiological effectNot Available
Disposition
Biological locationRoute of exposureSource
ProcessNot Available
RoleNot Available
Physical Properties
StateSolid
Experimental Molecular Properties
PropertyValueReference
Melting Point72 °CNot Available
Boiling Point329.00 to 330.00 °C. @ 760.00 mm HgThe Good Scents Company Information System
Water Solubility21970 mg/L @ 25 °C (est)The Good Scents Company Information System
LogP0.591 (est)The Good Scents Company Information System
Experimental Chromatographic PropertiesNot Available
Predicted Molecular Properties
PropertyValueSource
Water Solubility7.71 g/LALOGPS
logP1.93ALOGPS
logP1.37ChemAxon
logS-1.2ALOGPS
pKa (Strongest Acidic)9.49ChemAxon
pKa (Strongest Basic)-6ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count2ChemAxon
Hydrogen Donor Count1ChemAxon
Polar Surface Area44.02 ŲChemAxon
Rotatable Bond Count1ChemAxon
Refractivity38.33 m³·mol⁻¹ChemAxon
Polarizability13.71 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]+128.04831661259
DarkChem[M-H]-125.0931661259
DeepCCS[M+H]+125.39730932474
DeepCCS[M-H]-121.9730932474
DeepCCS[M-2H]-159.18930932474
DeepCCS[M+Na]+134.49630932474
AllCCS[M+H]+127.432859911
AllCCS[M+H-H2O]+122.732859911
AllCCS[M+NH4]+131.732859911
AllCCS[M+Na]+133.032859911
AllCCS[M-H]-126.232859911
AllCCS[M+Na-2H]-127.732859911
AllCCS[M+HCOO]-129.532859911

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
4-HydroxybenzeneacetonitrileOC1=CC=C(CC#N)C=C12619.8Standard polar33892256
4-HydroxybenzeneacetonitrileOC1=CC=C(CC#N)C=C11382.3Standard non polar33892256
4-HydroxybenzeneacetonitrileOC1=CC=C(CC#N)C=C11499.7Semi standard non polar33892256

Derivatized

Derivative Name / StructureSMILESKovats RI ValueColumn TypeReference
4-Hydroxybenzeneacetonitrile,1TMS,isomer #1C[Si](C)(C)OC1=CC=C(CC#N)C=C11484.7Semi standard non polar33892256
4-Hydroxybenzeneacetonitrile,1TBDMS,isomer #1CC(C)(C)[Si](C)(C)OC1=CC=C(CC#N)C=C11726.8Semi standard non polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Experimental GC-MSGC-MS Spectrum - 4-Hydroxybenzeneacetonitrile GC-MS (1 TMS)splash10-0006-3910000000-5b69065373b7549e8c7a2014-06-16HMDB team, MONA, MassBankView Spectrum
Experimental GC-MSGC-MS Spectrum - 4-Hydroxybenzeneacetonitrile GC-MS (Non-derivatized)splash10-0006-3910000000-5b69065373b7549e8c7a2017-09-12HMDB team, MONA, MassBankView Spectrum
Experimental GC-MSGC-MS Spectrum - 4-Hydroxybenzeneacetonitrile GC-EI-TOF (Non-derivatized)splash10-0006-1910000000-9331f203861069ed04742017-09-12HMDB team, MONA, MassBankView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 4-Hydroxybenzeneacetonitrile GC-MS (Non-derivatized) - 70eV, Positivesplash10-001i-2900000000-bf1f31e6c1e4941d9d392017-09-01Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 4-Hydroxybenzeneacetonitrile GC-MS (1 TMS) - 70eV, Positivesplash10-00ec-7910000000-dab271e5edeb19bfb1742017-10-06Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 4-Hydroxybenzeneacetonitrile GC-MS (Non-derivatized) - 70eV, PositiveNot Available2021-10-12Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 4-Hydroxybenzeneacetonitrile GC-MS (Non-derivatized) - 70eV, PositiveNot Available2021-10-12Wishart LabView Spectrum

MS/MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Experimental LC-MS/MSLC-MS/MS Spectrum - 4-Hydroxybenzeneacetonitrile 35V, Negative-QTOFsplash10-014i-0900000000-b2d0abfe87e1586655912021-09-20HMDB team, MONAView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 4-Hydroxybenzeneacetonitrile 10V, Positive-QTOFsplash10-001i-0900000000-ca762db7d5c96b737afe2015-04-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 4-Hydroxybenzeneacetonitrile 20V, Positive-QTOFsplash10-001i-0900000000-da1073bca6f2c486da122015-04-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 4-Hydroxybenzeneacetonitrile 40V, Positive-QTOFsplash10-0pdi-9700000000-1da6de1cb670bd055efe2015-04-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 4-Hydroxybenzeneacetonitrile 10V, Negative-QTOFsplash10-001i-0900000000-12c76adccbdf84710a2f2015-04-25Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 4-Hydroxybenzeneacetonitrile 20V, Negative-QTOFsplash10-001i-0900000000-ea127aea9000ed0ec1b82015-04-25Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 4-Hydroxybenzeneacetonitrile 40V, Negative-QTOFsplash10-0a59-4900000000-b650f0d2690dcf7d5c162015-04-25Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 4-Hydroxybenzeneacetonitrile 10V, Negative-QTOFsplash10-001i-0900000000-a956a3a0009c6965897a2021-09-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 4-Hydroxybenzeneacetonitrile 20V, Negative-QTOFsplash10-001i-0900000000-087c1b30f86f70fe4ddc2021-09-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 4-Hydroxybenzeneacetonitrile 40V, Negative-QTOFsplash10-0203-9300000000-cb20311c3131b43875152021-09-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 4-Hydroxybenzeneacetonitrile 10V, Positive-QTOFsplash10-001i-0900000000-2111e8c72bfe6fb68d4b2021-09-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 4-Hydroxybenzeneacetonitrile 20V, Positive-QTOFsplash10-0a5c-5900000000-d67e5b67b6619eccc86b2021-09-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 4-Hydroxybenzeneacetonitrile 40V, Positive-QTOFsplash10-00or-9400000000-706fea44444339db34ba2021-09-24Wishart LabView Spectrum

NMR Spectra

Spectrum TypeDescriptionDeposition DateSourceView
Predicted 1D NMR1H NMR Spectrum (1D, 100 MHz, D2O, predicted)2021-09-30Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 100 MHz, D2O, predicted)2021-09-30Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 1000 MHz, D2O, predicted)2021-09-30Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 1000 MHz, D2O, predicted)2021-09-30Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 200 MHz, D2O, predicted)2021-09-30Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 200 MHz, D2O, predicted)2021-09-30Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 300 MHz, D2O, predicted)2021-09-30Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 300 MHz, D2O, predicted)2021-09-30Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 400 MHz, D2O, predicted)2021-09-30Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 400 MHz, D2O, predicted)2021-09-30Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 500 MHz, D2O, predicted)2021-09-30Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 500 MHz, D2O, predicted)2021-09-30Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 600 MHz, D2O, predicted)2021-09-30Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 600 MHz, D2O, predicted)2021-09-30Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 700 MHz, D2O, predicted)2021-09-30Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 700 MHz, D2O, predicted)2021-09-30Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 800 MHz, D2O, predicted)2021-09-30Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 800 MHz, D2O, predicted)2021-09-30Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 900 MHz, D2O, predicted)2021-09-30Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 900 MHz, D2O, predicted)2021-09-30Wishart LabView Spectrum

IR Spectra

Spectrum TypeDescriptionDeposition DateSourceView
Predicted IR SpectrumIR Ion Spectrum (Predicted IRIS Spectrum, Adduct: [M-H]-)2023-02-03FELIX labView Spectrum
Predicted IR SpectrumIR Ion Spectrum (Predicted IRIS Spectrum, Adduct: [M+H]+)2023-02-03FELIX labView Spectrum
Predicted IR SpectrumIR Ion Spectrum (Predicted IRIS Spectrum, Adduct: [M+Na]+)2023-02-03FELIX labView Spectrum
Biological Properties
Cellular Locations
  • Cytoplasm
  • Extracellular
Biospecimen LocationsNot Available
Tissue LocationsNot Available
Pathways
Normal Concentrations
Not Available
Abnormal Concentrations
Not Available
Associated Disorders and Diseases
Disease ReferencesNone
Associated OMIM IDsNone
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FooDB IDFDB000961
KNApSAcK IDC00029532
Chemspider ID24729
KEGG Compound IDC03766
BioCyc IDCPD-1074
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound26548
PDB IDNot Available
ChEBI ID16667
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB IDNot Available
Good Scents IDrw1203751
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Not Available
General References
  1. (). Yannai, Shmuel. (2004) Dictionary of food compounds with CD-ROM: Additives, flavors, and ingredients. Boca Raton: Chapman & Hall/CRC.. .