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Showing metabocard for 4-Hydroxybenzaldehyde (HMDB0011718)

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IdentificationTaxonomyOntologyPhysical propertiesSpectraBiological propertiesConcentrationsLinksReferencesXML
Record Information
Version5.0
StatusDetected and Quantified
Creation Date2009-02-24 16:13:29 UTC
Update Date2023-02-21 17:17:34 UTC
HMDB IDHMDB0011718
Secondary Accession Numbers
  • HMDB11718
Metabolite Identification
Common Name4-Hydroxybenzaldehyde
Description4-Hydroxybenzaldehyde, also known as 4-formylphenol or 4-hydroxybenzenecarbonal, belongs to the class of organic compounds known as hydroxybenzaldehydes. These are organic aromatic compounds containing a benzene ring carrying an aldehyde group and a hydroxyl group. A hydroxybenzaldehyde that is benzaldehyde substituted with a hydroxy group at position C-4. 4-Hydroxybenzaldehyde exists in all living organisms, ranging from bacteria to humans. 4-Hydroxybenzaldehyde is a sweet, almond, and balsam tasting compound. 4-Hydroxybenzaldehyde is found, on average, in the highest concentration within vinegars and oats. 4-Hydroxybenzaldehyde has also been detected, but not quantified, in several different foods, such as cardoons, colorado pinyons, oyster mushrooms, common chokecherries, and potato. This could make 4-hydroxybenzaldehyde a potential biomarker for the consumption of these foods.
Structure
Data?1676999854
MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0011718 (4-Hydroxybenzaldehyde)


  Mrv1652309272007332D          

  9  9  0  0  0  0            999 V2000
 9980.7078 9978.8559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9979.9970 9978.4452    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9979.2825 9978.8577    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9978.5679 9978.4450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9978.5679 9977.6200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9979.2823 9977.2075    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9979.9970 9977.6200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9977.8549 9977.2085    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 9981.4208 9978.4443    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  7  2  1  0  0  0  0
  2  1  1  0  0  0  0
  5  8  1  0  0  0  0
  1  9  2  0  0  0  0
M  END
Download

3D MOL for HMDB0011718 (4-Hydroxybenzaldehyde)

HMDB0011718
     RDKit          3D
4-Hydroxybenzaldehyde
 15 15  0  0  0  0  0  0  0  0999 V2000
    3.4190   -0.5569   -0.2724 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5990    0.3620   -0.0465 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1566    0.1767   -0.0498 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2916    1.2209    0.2051 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0740    1.0222    0.1967 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6462   -0.2073   -0.0617 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0283   -0.3638   -0.0603 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7820   -1.2523   -0.3169 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5833   -1.0620   -0.3103 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9862    1.3456    0.1622 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7103    2.2015    0.4122 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7589    1.8377    0.3961 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5438   -0.6115    0.7803 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2024   -2.2333   -0.5240 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2895   -1.8794   -0.5107 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  6  8  1  0
  8  9  2  0
  9  3  1  0
  2 10  1  0
  4 11  1  0
  5 12  1  0
  7 13  1  0
  8 14  1  0
  9 15  1  0
M  END
Download

3D SDF for HMDB0011718 (4-Hydroxybenzaldehyde)


  Mrv1652309272007332D          

  9  9  0  0  0  0            999 V2000
 9980.7078 9978.8559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9979.9970 9978.4452    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9979.2825 9978.8577    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9978.5679 9978.4450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9978.5679 9977.6200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9979.2823 9977.2075    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9979.9970 9977.6200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9977.8549 9977.2085    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 9981.4208 9978.4443    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  7  2  1  0  0  0  0
  2  1  1  0  0  0  0
  5  8  1  0  0  0  0
  1  9  2  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0011718

> <DATABASE_NAME>
hmdb

> <SMILES>
OC1=CC=C(C=O)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C7H6O2/c8-5-6-1-3-7(9)4-2-6/h1-5,9H

> <INCHI_KEY>
RGHHSNMVTDWUBI-UHFFFAOYSA-N

> <FORMULA>
C7H6O2

> <MOLECULAR_WEIGHT>
122.1213

> <EXACT_MASS>
122.036779436

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
15

> <JCHEM_AVERAGE_POLARIZABILITY>
11.975088213270887

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
4-hydroxybenzaldehyde

> <ALOGPS_LOGP>
1.27

> <JCHEM_LOGP>
1.382182839

> <ALOGPS_LOGS>
-1.11

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
7.320724001562799

> <JCHEM_PKA_STRONGEST_BASIC>
-7.095242156206047

> <JCHEM_POLAR_SURFACE_AREA>
37.3

> <JCHEM_REFRACTIVITY>
34.6229

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
9.51e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
P-hydroxybenzaldehyde

> <JCHEM_VEBER_RULE>
1

$$$$
Download

3D-SDF for HMDB0011718 (4-Hydroxybenzaldehyde)

HMDB0011718
     RDKit          3D
4-Hydroxybenzaldehyde
 15 15  0  0  0  0  0  0  0  0999 V2000
    3.4190   -0.5569   -0.2724 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5990    0.3620   -0.0465 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1566    0.1767   -0.0498 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2916    1.2209    0.2051 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0740    1.0222    0.1967 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6462   -0.2073   -0.0617 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0283   -0.3638   -0.0603 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7820   -1.2523   -0.3169 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5833   -1.0620   -0.3103 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9862    1.3456    0.1622 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7103    2.2015    0.4122 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7589    1.8377    0.3961 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5438   -0.6115    0.7803 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2024   -2.2333   -0.5240 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2895   -1.8794   -0.5107 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  6  8  1  0
  8  9  2  0
  9  3  1  0
  2 10  1  0
  4 11  1  0
  5 12  1  0
  7 13  1  0
  8 14  1  0
  9 15  1  0
M  END
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PDB for HMDB0011718 (4-Hydroxybenzaldehyde)

HEADER    PROTEIN                                 27-SEP-20   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   27-SEP-20         0                                  
HETATM    1  C   UNK     0    8630.6558627.198   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0    8629.3288626.431   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0    8627.9948627.201   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0    8626.6608626.431   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0    8626.6608624.891   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0    8627.9948624.121   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0    8629.3288624.891   0.000  0.00  0.00           C+0
HETATM    8  O   UNK     0    8625.3298624.123   0.000  0.00  0.00           O+0
HETATM    9  O   UNK     0    8631.9858626.429   0.000  0.00  0.00           O+0
CONECT    1    2    9                                                       
CONECT    2    3    7    1                                                  
CONECT    3    2    4                                                       
CONECT    4    3    5                                                       
CONECT    5    4    6    8                                                  
CONECT    6    5    7                                                       
CONECT    7    6    2                                                       
CONECT    8    5                                                            
CONECT    9    1                                                            
MASTER        0    0    0    0    0    0    0    0    9    0   18    0
END
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3D PDB for HMDB0011718 (4-Hydroxybenzaldehyde)

COMPND    HMDB0011718
HETATM    1  O1  UNL     1       3.419  -0.557  -0.272  1.00  0.00           O  
HETATM    2  C1  UNL     1       2.599   0.362  -0.046  1.00  0.00           C  
HETATM    3  C2  UNL     1       1.157   0.177  -0.050  1.00  0.00           C  
HETATM    4  C3  UNL     1       0.292   1.221   0.205  1.00  0.00           C  
HETATM    5  C4  UNL     1      -1.074   1.022   0.197  1.00  0.00           C  
HETATM    6  C5  UNL     1      -1.646  -0.207  -0.062  1.00  0.00           C  
HETATM    7  O2  UNL     1      -3.028  -0.364  -0.060  1.00  0.00           O  
HETATM    8  C6  UNL     1      -0.782  -1.252  -0.317  1.00  0.00           C  
HETATM    9  C7  UNL     1       0.583  -1.062  -0.310  1.00  0.00           C  
HETATM   10  H1  UNL     1       2.986   1.346   0.162  1.00  0.00           H  
HETATM   11  H2  UNL     1       0.710   2.201   0.412  1.00  0.00           H  
HETATM   12  H3  UNL     1      -1.759   1.838   0.396  1.00  0.00           H  
HETATM   13  H4  UNL     1      -3.544  -0.612   0.780  1.00  0.00           H  
HETATM   14  H5  UNL     1      -1.202  -2.233  -0.524  1.00  0.00           H  
HETATM   15  H6  UNL     1       1.289  -1.879  -0.511  1.00  0.00           H  
CONECT    1    2    2
CONECT    2    3   10
CONECT    3    4    4    9
CONECT    4    5   11
CONECT    5    6    6   12
CONECT    6    7    8
CONECT    7   13
CONECT    8    9    9   14
CONECT    9   15
END
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SMILES for HMDB0011718 (4-Hydroxybenzaldehyde)

OC1=CC=C(C=O)C=C1
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INCHI for HMDB0011718 (4-Hydroxybenzaldehyde)

InChI=1S/C7H6O2/c8-5-6-1-3-7(9)4-2-6/h1-5,9H
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View in JSmolView NMR AssignmentsView Stereo Labels
Synonyms
ValueSource
4-FormylphenolChEBI
p-FormylphenolChEBI
p-HydroxybenzaldehydeChEBI
4-Hydroxy-benzaldehydeHMDB
4-HydroxybenzenecarbonalHMDB
P-Hydroxy-benzaldehydeHMDB
p-OxybenzaldehydeHMDB
ParahydroxybenzaldehydeHMDB
Usaf m-6HMDB
Para-hydroxybenzaldehydeMeSH, HMDB
4-HydroxybenzaldehydePhytoBank
Chemical FormulaC7H6O2
Average Molecular Weight122.1213
Monoisotopic Molecular Weight122.036779436
IUPAC Name4-hydroxybenzaldehyde
Traditional NameP-hydroxybenzaldehyde
CAS Registry Number123-08-0
SMILES
OC1=CC=C(C=O)C=C1
InChI Identifier
InChI=1S/C7H6O2/c8-5-6-1-3-7(9)4-2-6/h1-5,9H
InChI KeyRGHHSNMVTDWUBI-UHFFFAOYSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as hydroxybenzaldehydes. These are organic aromatic compounds containing a benzene ring carrying an aldehyde group and a hydroxyl group.
KingdomOrganic compounds
Super ClassOrganic oxygen compounds
ClassOrganooxygen compounds
Sub ClassCarbonyl compounds
Direct ParentHydroxybenzaldehydes
Alternative Parents
Substituents
  • Hydroxybenzaldehyde
  • Benzoyl
  • 1-hydroxy-2-unsubstituted benzenoid
  • Phenol
  • Benzenoid
  • Monocyclic benzene moiety
  • Organic oxide
  • Hydrocarbon derivative
  • Aromatic homomonocyclic compound
Molecular FrameworkAromatic homomonocyclic compounds
External Descriptors
Ontology
Physiological effect
Organoleptic effect
Disposition
Biological locationRoute of exposureSource
Process
Naturally occurring process
Role
Biological roleIndustrial application
Physical Properties
StateSolid
Experimental Molecular Properties
PropertyValueReference
Melting Point117 °CNot Available
Boiling Point310.00 to 311.00 °C. @ 760.00 mm HgThe Good Scents Company Information System
Water Solubility8.45 mg/mL at 25 °CNot Available
LogP1.35HANSCH,C ET AL. (1995)
Experimental Chromatographic Properties

Experimental Collision Cross Sections

Adduct TypeData SourceCCS Value (Å2)Reference
[M-H]-Not Available119.4http://allccs.zhulab.cn/database/detail?ID=AllCCS00002108
Predicted Molecular Properties
PropertyValueSource
Water Solubility9.51 g/LALOGPS
logP1.27ALOGPS
logP1.38ChemAxon
logS-1.1ALOGPS
pKa (Strongest Acidic)7.32ChemAxon
pKa (Strongest Basic)-7.1ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count2ChemAxon
Hydrogen Donor Count1ChemAxon
Polar Surface Area37.3 ŲChemAxon
Rotatable Bond Count1ChemAxon
Refractivity34.62 m³·mol⁻¹ChemAxon
Polarizability11.98 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
DarkChem[M+H]+123.19631661259
DarkChem[M-H]-119.95431661259
DeepCCS[M+H]+123.83830932474
DeepCCS[M-H]-120.12730932474
DeepCCS[M-2H]-157.39930932474
DeepCCS[M+Na]+132.63830932474
AllCCS[M+H]+125.432859911
AllCCS[M+H-H2O]+120.532859911
AllCCS[M+NH4]+129.932859911
AllCCS[M+Na]+131.232859911
AllCCS[M-H]-122.132859911
AllCCS[M+Na-2H]-124.032859911
AllCCS[M+HCOO]-126.332859911

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
4-HydroxybenzaldehydeOC1=CC=C(C=O)C=C12978.6Standard polar33892256
4-HydroxybenzaldehydeOC1=CC=C(C=O)C=C11272.2Standard non polar33892256
4-HydroxybenzaldehydeOC1=CC=C(C=O)C=C11337.5Semi standard non polar33892256

Derivatized

Derivative Name / StructureSMILESKovats RI ValueColumn TypeReference
4-Hydroxybenzaldehyde,1TMS,isomer #1C[Si](C)(C)OC1=CC=C(C=O)C=C11367.1Semi standard non polar33892256
4-Hydroxybenzaldehyde,1TBDMS,isomer #1CC(C)(C)[Si](C)(C)OC1=CC=C(C=O)C=C11636.7Semi standard non polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Experimental GC-MSGC-MS Spectrum - 4-Hydroxybenzaldehyde EI-B (Non-derivatized)splash10-00di-8900000000-4eff34096f6bd4f30d102017-09-12HMDB team, MONA, MassBankView Spectrum
Experimental GC-MSGC-MS Spectrum - 4-Hydroxybenzaldehyde EI-B (Non-derivatized)splash10-00di-9800000000-c8646d08ef8e23a3d49b2017-09-12HMDB team, MONA, MassBankView Spectrum
Experimental GC-MSGC-MS Spectrum - 4-Hydroxybenzaldehyde EI-B (Non-derivatized)splash10-00di-8900000000-60621d4d9871b2d7587d2017-09-12HMDB team, MONA, MassBankView Spectrum
Experimental GC-MSGC-MS Spectrum - 4-Hydroxybenzaldehyde EI-B (Non-derivatized)splash10-05i0-1970000000-7ef151eab685361413a62017-09-12HMDB team, MONA, MassBankView Spectrum
Experimental GC-MSGC-MS Spectrum - 4-Hydroxybenzaldehyde GC-EI-TOF (Non-derivatized)splash10-00b9-1940000000-fa6b812457f26dce77202017-09-12HMDB team, MONA, MassBankView Spectrum
Experimental GC-MSGC-MS Spectrum - 4-Hydroxybenzaldehyde GC-EI-TOF (Non-derivatized)splash10-00b9-2940000000-0bfc68ade3f25f6ba1f22017-09-12HMDB team, MONA, MassBankView Spectrum
Experimental GC-MSGC-MS Spectrum - 4-Hydroxybenzaldehyde GC-EI-TOF (Non-derivatized)splash10-00b9-2940000000-b50ed8954cb10b92a30b2017-09-12HMDB team, MONA, MassBankView Spectrum
Experimental GC-MSGC-MS Spectrum - 4-Hydroxybenzaldehyde GC-EI-TOF (Non-derivatized)splash10-00b9-2930000000-671031e52722de3402ec2017-09-12HMDB team, MONA, MassBankView Spectrum
Experimental GC-MSGC-MS Spectrum - 4-Hydroxybenzaldehyde EI-B (Non-derivatized)splash10-00di-8900000000-4eff34096f6bd4f30d102018-05-18HMDB team, MONA, MassBankView Spectrum
Experimental GC-MSGC-MS Spectrum - 4-Hydroxybenzaldehyde EI-B (Non-derivatized)splash10-00di-9800000000-c8646d08ef8e23a3d49b2018-05-18HMDB team, MONA, MassBankView Spectrum
Experimental GC-MSGC-MS Spectrum - 4-Hydroxybenzaldehyde EI-B (Non-derivatized)splash10-00di-8900000000-60621d4d9871b2d7587d2018-05-18HMDB team, MONA, MassBankView Spectrum
Experimental GC-MSGC-MS Spectrum - 4-Hydroxybenzaldehyde EI-B (Non-derivatized)splash10-05i0-1970000000-7ef151eab685361413a62018-05-18HMDB team, MONA, MassBankView Spectrum
Experimental GC-MSGC-MS Spectrum - 4-Hydroxybenzaldehyde GC-EI-TOF (Non-derivatized)splash10-00b9-1940000000-fa6b812457f26dce77202018-05-18HMDB team, MONA, MassBankView Spectrum
Experimental GC-MSGC-MS Spectrum - 4-Hydroxybenzaldehyde GC-EI-TOF (Non-derivatized)splash10-00b9-2940000000-0bfc68ade3f25f6ba1f22018-05-18HMDB team, MONA, MassBankView Spectrum
Experimental GC-MSGC-MS Spectrum - 4-Hydroxybenzaldehyde GC-EI-TOF (Non-derivatized)splash10-00b9-2940000000-b50ed8954cb10b92a30b2018-05-18HMDB team, MONA, MassBankView Spectrum
Experimental GC-MSGC-MS Spectrum - 4-Hydroxybenzaldehyde GC-EI-TOF (Non-derivatized)splash10-00b9-2930000000-671031e52722de3402ec2018-05-18HMDB team, MONA, MassBankView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 4-Hydroxybenzaldehyde GC-MS (Non-derivatized) - 70eV, Positivesplash10-00di-6900000000-ea309e8826550692ddeb2017-07-27Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 4-Hydroxybenzaldehyde GC-MS (1 TMS) - 70eV, Positivesplash10-00di-8900000000-781df730e85ee6b338912017-10-06Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 4-Hydroxybenzaldehyde GC-MS (Non-derivatized) - 70eV, PositiveNot Available2021-10-12Wishart LabView Spectrum
MSMass Spectrum (Electron Ionization)splash10-00di-9500000000-2c1739a8a2bc288e4a5c2015-03-01Not AvailableView Spectrum

MS/MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Experimental LC-MS/MSLC-MS/MS Spectrum - 4-Hydroxybenzaldehyde LC-ESI-ITFT , negative-QTOFsplash10-00di-0900000000-99136b39c7ec11a7bbca2017-09-14HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - 4-Hydroxybenzaldehyde , negative-QTOFsplash10-00di-0900000000-ab4c213ba9a645517aa32017-09-14HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - 4-Hydroxybenzaldehyde LC-ESI-QFT , positive-QTOFsplash10-0002-9300000000-7a1d8d268b763ce713312020-07-21HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - 4-Hydroxybenzaldehyde LC-ESI-QTOF 35V, positive-QTOFsplash10-002g-9000000000-e9050639f16e3b6d79392020-07-21HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - 4-Hydroxybenzaldehyde Orbitrap 0V, positive-QTOFsplash10-00di-0900000000-27effb3a35bdb0d723102020-07-22HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - 4-Hydroxybenzaldehyde Orbitrap 1V, positive-QTOFsplash10-00di-1900000000-731f917249c17a761e0f2020-07-22HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - 4-Hydroxybenzaldehyde Orbitrap 2V, positive-QTOFsplash10-00dj-5900000000-c46a92738e14de26b66c2020-07-22HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - 4-Hydroxybenzaldehyde Orbitrap 2V, positive-QTOFsplash10-006t-9500000000-7f1f8c64931b0dc6f66f2020-07-22HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - 4-Hydroxybenzaldehyde Orbitrap 3V, positive-QTOFsplash10-0002-9100000000-39037b9523c5f3c7ed6c2020-07-22HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - 4-Hydroxybenzaldehyde Orbitrap 4V, positive-QTOFsplash10-0002-9000000000-06c809ed4b25327e8b092020-07-22HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - 4-Hydroxybenzaldehyde Orbitrap 5V, positive-QTOFsplash10-002b-9000000000-b93cdaad48fe246028dd2020-07-22HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - 4-Hydroxybenzaldehyde Orbitrap 6V, positive-QTOFsplash10-002b-9000000000-16e7fae11656d4e6cd8a2020-07-22HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - 4-Hydroxybenzaldehyde Orbitrap 7V, positive-QTOFsplash10-0fba-9000000000-96924ab5b95b0d4fb8572020-07-22HMDB team, MONAView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 4-Hydroxybenzaldehyde 10V, Positive-QTOFsplash10-00di-0900000000-298ab6a83ac9894059832015-04-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 4-Hydroxybenzaldehyde 20V, Positive-QTOFsplash10-00di-1900000000-12ad1640340af91bc8e82015-04-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 4-Hydroxybenzaldehyde 40V, Positive-QTOFsplash10-0036-9000000000-ddc48e682b255bd53c5e2015-04-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 4-Hydroxybenzaldehyde 10V, Negative-QTOFsplash10-00di-0900000000-785058db9c1fbc1b59502015-04-25Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 4-Hydroxybenzaldehyde 20V, Negative-QTOFsplash10-00di-0900000000-c22365c838c065b99ed82015-04-25Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 4-Hydroxybenzaldehyde 40V, Negative-QTOFsplash10-0100-9300000000-491fc6287b2479ddc1a62015-04-25Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 4-Hydroxybenzaldehyde 10V, Positive-QTOFsplash10-00di-0900000000-298ab6a83ac9894059832015-05-27Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 4-Hydroxybenzaldehyde 20V, Positive-QTOFsplash10-00di-1900000000-12ad1640340af91bc8e82015-05-27Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 4-Hydroxybenzaldehyde 40V, Positive-QTOFsplash10-0036-9000000000-ddc48e682b255bd53c5e2015-05-27Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 4-Hydroxybenzaldehyde 10V, Negative-QTOFsplash10-00di-0900000000-785058db9c1fbc1b59502015-05-27Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 4-Hydroxybenzaldehyde 20V, Negative-QTOFsplash10-00di-0900000000-c22365c838c065b99ed82015-05-27Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 4-Hydroxybenzaldehyde 40V, Negative-QTOFsplash10-0100-9300000000-491fc6287b2479ddc1a62015-05-27Wishart LabView Spectrum

NMR Spectra

Spectrum TypeDescriptionDeposition DateSourceView
Predicted 1D NMR13C NMR Spectrum (1D, 100 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 100 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 1000 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 1000 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 200 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 200 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 300 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 300 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 400 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 400 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 500 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 500 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 600 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 600 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 700 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 700 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 800 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 800 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 900 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 900 MHz, D2O, predicted)2021-09-25Wishart 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 LocationsNot Available
Biospecimen Locations
  • Blood
  • Feces
  • Urine
Tissue LocationsNot Available
Pathways
Normal Concentrations
BiospecimenStatusValueAgeSexConditionReferenceDetails
BloodDetected but not QuantifiedNot QuantifiedAdult (>18 years old)BothNormal details
FecesDetected but not QuantifiedNot QuantifiedAdult (>18 years old)Both
Normal		 details
FecesDetected but not QuantifiedNot QuantifiedAdult (>18 years old)BothNormal details
UrineDetected but not QuantifiedNot QuantifiedAdult (>18 years old)BothNormal details
UrineDetected and Quantified16.961 +/- 2.481 umol/mmol creatinineAdolescent (13-18 years old)Both
Normal		 details
Abnormal Concentrations
BiospecimenStatusValueAgeSexConditionReferenceDetails
BloodDetected and Quantified0.5 (0.0-1.0) uMAdult (>18 years old)Both
Prostate Cancer		 details
FecesDetected but not QuantifiedNot QuantifiedAdult (>18 years old)BothColorectal Cancer details
FecesDetected but not QuantifiedNot QuantifiedAdult (>18 years old)Both
Colorectal cancer		 details
UrineDetected and Quantified6.703 +/- 1.305 umol/mmol creatinineAdolescent (13-18 years old)Both
Obese		 details
Associated Disorders and Diseases
Disease References
Prostate cancer
  1. Sreekumar A, Poisson LM, Rajendiran TM, Khan AP, Cao Q, Yu J, Laxman B, Mehra R, Lonigro RJ, Li Y, Nyati MK, Ahsan A, Kalyana-Sundaram S, Han B, Cao X, Byun J, Omenn GS, Ghosh D, Pennathur S, Alexander DC, Berger A, Shuster JR, Wei JT, Varambally S, Beecher C, Chinnaiyan AM: Metabolomic profiles delineate potential role for sarcosine in prostate cancer progression. Nature. 2009 Feb 12;457(7231):910-4. doi: 10.1038/nature07762. [PubMed:19212411 ]
Colorectal cancer
  1. Goedert JJ, Sampson JN, Moore SC, Xiao Q, Xiong X, Hayes RB, Ahn J, Shi J, Sinha R: Fecal metabolomics: assay performance and association with colorectal cancer. Carcinogenesis. 2014 Sep;35(9):2089-96. doi: 10.1093/carcin/bgu131. Epub 2014 Jul 18. [PubMed:25037050 ]
  2. Sinha R, Ahn J, Sampson JN, Shi J, Yu G, Xiong X, Hayes RB, Goedert JJ: Fecal Microbiota, Fecal Metabolome, and Colorectal Cancer Interrelations. PLoS One. 2016 Mar 25;11(3):e0152126. doi: 10.1371/journal.pone.0152126. eCollection 2016. [PubMed:27015276 ]
Obesity
  1. Cho K, Moon JS, Kang JH, Jang HB, Lee HJ, Park SI, Yu KS, Cho JY: Combined untargeted and targeted metabolomic profiling reveals urinary biomarkers for discriminating obese from normal-weight adolescents. Pediatr Obes. 2017 Apr;12(2):93-101. doi: 10.1111/ijpo.12114. Epub 2016 Feb 22. [PubMed:26910390 ]
Associated OMIM IDs
DrugBank IDDB03560
Phenol Explorer Compound ID725
FooDB IDFDB010504
KNApSAcK IDC00002657
Chemspider ID123
KEGG Compound IDC00633
BioCyc ID4-HYDROXYBENZALDEHYDE
BiGG IDNot Available
Wikipedia Link4-Hydroxybenzaldehyde
METLIN IDNot Available
PubChem Compound126
PDB IDHBA
ChEBI ID17597
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB IDMDB00000845
Good Scents IDrw1040191
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Download (PDF)
General References
  1. Hext PM, Rose FA: The Sulphation of p-hydroxyphenylpyruvic acid and related compounds by the rat liver cytosol. Biochem J. 1975 Aug;150(2):175-81. [PubMed:1180912 ]