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Showing metabocard for Benzaldehyde (HMDB0006115)

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enzymes (1) Show 1 protein
Record Information
Version5.0
StatusDetected and Quantified
Creation Date2007-04-24 13:52:54 UTC
Update Date2023-02-21 17:17:14 UTC
HMDB IDHMDB0006115
Secondary Accession Numbers
  • HMDB06115
Metabolite Identification
Common NameBenzaldehyde
DescriptionBenzaldehyde is occasionally found as a volatile component of urine. Benzaldehyde is an aromatic aldehyde used in cosmetics as a denaturant, a flavoring agent, and as a fragrance. Currently used in only seven cosmetic products, its highest reported concentration of use was 0.5% in perfumes. Benzaldehyde is a generally regarded as safe (GRAS) food additive in the United States and is accepted as a flavoring substance in the European Union. Because Benzaldehyde rapidly metabolizes to Benzoic Acid in the skin, the available dermal irritation and sensitization data demonstrating no adverse reactions to Benzoic Acid were considered supportive of the safety of Benzaldehyde. Benzaldehyde is absorbed through skin and by the lungs, distributes to all well-perfused organs, but does not accumulate in any specific tissue type. After being metabolized to benzoic acid, conjugates are formed with glycine or glucuronic acid, and excreted in the urine. Several studies have suggested that Benzaldehyde can have carcinostatic or antitumor properties. Overall, at the concentrations used in cosmetics, Benzaldehyde was not considered a carcinogenic risk to humans. Although there are limited irritation and sensitization data available for Benzaldehyde, the available dermal irritation and sensitization data and ultraviolet (UV) absorption and phototoxicity data demonstrating no adverse reactions to Benzoic Acid support the safety of Benzaldehyde as currently used in cosmetic products. (PMID:16835129 , Int J Toxicol. 2006;25 Suppl 1:11-27.).
Structure
Data?1676999834
MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0006115 (Benzaldehyde)


  Mrv1652309272007442D          

  8  8  0  0  0  0            999 V2000
    0.5802    1.9294    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1339    1.5169    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1339    0.6919    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5802    0.2794    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2947    0.6919    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2947    1.5169    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0092    1.9294    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7235    1.5171    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  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  1  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
M  END
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3D MOL for HMDB0006115 (Benzaldehyde)

HMDB0006115
     RDKit          3D
Benzaldehyde
 14 14  0  0  0  0  0  0  0  0999 V2000
    2.9385    1.1037   -0.2254 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3154    0.0556    0.0082 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8436   -0.0088    0.0096 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1721    1.1857   -0.2691 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2044    1.1292   -0.2686 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8890   -0.0380   -0.0084 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2155   -1.2080    0.2647 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1640   -1.1803    0.2709 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8195   -0.8763    0.2254 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7355    2.0760   -0.4672 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7284    2.0633   -0.4865 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9594   -0.0496   -0.0154 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7182   -2.1510    0.4754 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7263   -2.1016    0.4862 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
  7  8  2  0
  8  3  1  0
  2  9  1  0
  4 10  1  0
  5 11  1  0
  6 12  1  0
  7 13  1  0
  8 14  1  0
M  END
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3D SDF for HMDB0006115 (Benzaldehyde)


  Mrv1652309272007442D          

  8  8  0  0  0  0            999 V2000
    0.5802    1.9294    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1339    1.5169    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1339    0.6919    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5802    0.2794    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2947    0.6919    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2947    1.5169    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0092    1.9294    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7235    1.5171    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  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  1  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0006115

> <DATABASE_NAME>
hmdb

> <SMILES>
O=CC1=CC=CC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C7H6O/c8-6-7-4-2-1-3-5-7/h1-6H

> <INCHI_KEY>
HUMNYLRZRPPJDN-UHFFFAOYSA-N

> <FORMULA>
C7H6O

> <MOLECULAR_WEIGHT>
106.1219

> <EXACT_MASS>
106.041864814

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_ATOM_COUNT>
14

> <JCHEM_AVERAGE_POLARIZABILITY>
11.01681252528575

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
benzaldehyde

> <ALOGPS_LOGP>
1.60

> <JCHEM_LOGP>
1.6857481606666664

> <ALOGPS_LOGS>
-1.29

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-7.111326959702501

> <JCHEM_POLAR_SURFACE_AREA>
17.07

> <JCHEM_REFRACTIVITY>
32.641999999999996

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
5.44e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
benzaldehyde

> <JCHEM_VEBER_RULE>
1

$$$$
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3D-SDF for HMDB0006115 (Benzaldehyde)

HMDB0006115
     RDKit          3D
Benzaldehyde
 14 14  0  0  0  0  0  0  0  0999 V2000
    2.9385    1.1037   -0.2254 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3154    0.0556    0.0082 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8436   -0.0088    0.0096 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1721    1.1857   -0.2691 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2044    1.1292   -0.2686 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8890   -0.0380   -0.0084 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2155   -1.2080    0.2647 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1640   -1.1803    0.2709 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8195   -0.8763    0.2254 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7355    2.0760   -0.4672 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7284    2.0633   -0.4865 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9594   -0.0496   -0.0154 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7182   -2.1510    0.4754 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7263   -2.1016    0.4862 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
  7  8  2  0
  8  3  1  0
  2  9  1  0
  4 10  1  0
  5 11  1  0
  6 12  1  0
  7 13  1  0
  8 14  1  0
M  END
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PDB for HMDB0006115 (Benzaldehyde)

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       1.083   3.602   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -0.250   2.832   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -0.250   1.292   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       1.083   0.522   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       2.417   1.292   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       2.417   2.832   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       3.750   3.602   0.000  0.00  0.00           C+0
HETATM    8  O   UNK     0       5.084   2.832   0.000  0.00  0.00           O+0
CONECT    1    2    6                                                       
CONECT    2    1    3                                                       
CONECT    3    2    4                                                       
CONECT    4    3    5                                                       
CONECT    5    4    6                                                       
CONECT    6    5    1    7                                                  
CONECT    7    6    8                                                       
CONECT    8    7                                                            
MASTER        0    0    0    0    0    0    0    0    8    0   16    0
END
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3D PDB for HMDB0006115 (Benzaldehyde)

COMPND    HMDB0006115
HETATM    1  O1  UNL     1       2.938   1.104  -0.225  1.00  0.00           O  
HETATM    2  C1  UNL     1       2.315   0.056   0.008  1.00  0.00           C  
HETATM    3  C2  UNL     1       0.844  -0.009   0.010  1.00  0.00           C  
HETATM    4  C3  UNL     1       0.172   1.186  -0.269  1.00  0.00           C  
HETATM    5  C4  UNL     1      -1.204   1.129  -0.269  1.00  0.00           C  
HETATM    6  C5  UNL     1      -1.889  -0.038  -0.008  1.00  0.00           C  
HETATM    7  C6  UNL     1      -1.216  -1.208   0.265  1.00  0.00           C  
HETATM    8  C7  UNL     1       0.164  -1.180   0.271  1.00  0.00           C  
HETATM    9  H1  UNL     1       2.819  -0.876   0.225  1.00  0.00           H  
HETATM   10  H2  UNL     1       0.735   2.076  -0.467  1.00  0.00           H  
HETATM   11  H3  UNL     1      -1.728   2.063  -0.486  1.00  0.00           H  
HETATM   12  H4  UNL     1      -2.959  -0.050  -0.015  1.00  0.00           H  
HETATM   13  H5  UNL     1      -1.718  -2.151   0.475  1.00  0.00           H  
HETATM   14  H6  UNL     1       0.726  -2.102   0.486  1.00  0.00           H  
CONECT    1    2    2
CONECT    2    3    9
CONECT    3    4    4    8
CONECT    4    5   10
CONECT    5    6    6   11
CONECT    6    7   12
CONECT    7    8    8   13
CONECT    8   14
END
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SMILES for HMDB0006115 (Benzaldehyde)

O=CC1=CC=CC=C1
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INCHI for HMDB0006115 (Benzaldehyde)

InChI=1S/C7H6O/c8-6-7-4-2-1-3-5-7/h1-6H
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View in JSmolView NMR AssignmentsView Stereo Labels
Synonyms
ValueSource
Artificial almond oilChEBI
BenzanoaldehydeChEBI
Benzene carbaldehydeChEBI
Benzene carboxaldehydeChEBI
BenzenecarbonalChEBI
BenzenecarboxaldehydeChEBI
BenzenemethylalChEBI
Benzoic acid aldehydeChEBI
Benzoic aldehydeChEBI
BenzylaldehydeChEBI
Ethereal oil OF bitter almondsChEBI
PhenylformaldehydeChEBI
PhenylmethanalChEBI
Synthetic oil OF bitter almondChEBI
Benzoate aldehydeGenerator
Almond artificial essential oilHMDB
Artificial bitter almond oilHMDB
Artificial essential oil OF almondHMDB
BenzadehydeHMDB
Benzaldehyde FFCHMDB
Benzene methylalHMDB
BenzoateHMDB
Benzoic acidHMDB
Benzoyl hydrideHMDB
BenzyaldehydeHMDB
BEZHMDB
Caswell no. 076HMDB
FEMA no. 2127HMDB
Oil OF bitter almondHMDB
Phenylmethanal benzenecarboxaldehydeHMDB
Benzaldehyde, formyl-(14)C-labeledMeSH, HMDB
Chemical FormulaC7H6O
Average Molecular Weight106.1219
Monoisotopic Molecular Weight106.041864814
IUPAC Namebenzaldehyde
Traditional Namebenzaldehyde
CAS Registry Number100-52-7
SMILES
O=CC1=CC=CC=C1
InChI Identifier
InChI=1S/C7H6O/c8-6-7-4-2-1-3-5-7/h1-6H
InChI KeyHUMNYLRZRPPJDN-UHFFFAOYSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as benzoyl derivatives. These are organic compounds containing an acyl moiety of benzoic acid with the formula (C6H5CO-).
KingdomOrganic compounds
Super ClassBenzenoids
ClassBenzene and substituted derivatives
Sub ClassBenzoyl derivatives
Direct ParentBenzoyl derivatives
Alternative Parents
Substituents
  • Benzoyl
  • Benzaldehyde
  • Aryl-aldehyde
  • Organic oxygen compound
  • Organic oxide
  • Hydrocarbon derivative
  • Organooxygen compound
  • Aldehyde
  • Aromatic homomonocyclic compound
Molecular FrameworkAromatic homomonocyclic compounds
External Descriptors
Ontology
Physiological effect
Organoleptic effect
Disposition
Biological locationRoute of exposureSource
ProcessNot Available
Role
Biological roleIndustrial application
Physical Properties
StateLiquid
Experimental Molecular Properties
PropertyValueReference
Melting Point-26 °CNot Available
Boiling Point62.00 to 63.00 °C. @ 10.00 mm HgThe Good Scents Company Information System
Water Solubility6.95 mg/mL at 25 °CNot Available
LogP1.48HANSCH,C ET AL. (1995)
Experimental Chromatographic PropertiesNot Available
Predicted Molecular Properties
PropertyValueSource
Water Solubility5.44 g/LALOGPS
logP1.6ALOGPS
logP1.69ChemAxon
logS-1.3ALOGPS
pKa (Strongest Basic)-7.1ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count1ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area17.07 ŲChemAxon
Rotatable Bond Count1ChemAxon
Refractivity32.64 m³·mol⁻¹ChemAxon
Polarizability11.02 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]+119.05931661259
DarkChem[M-H]-115.71931661259
DeepCCS[M+H]+121.34830932474
DeepCCS[M-H]-118.69330932474
DeepCCS[M-2H]-155.13430932474
DeepCCS[M+Na]+129.93430932474
AllCCS[M+H]+121.032859911
AllCCS[M+H-H2O]+115.932859911
AllCCS[M+NH4]+125.632859911
AllCCS[M+Na]+127.032859911
AllCCS[M-H]-118.232859911
AllCCS[M+Na-2H]-120.632859911
AllCCS[M+HCOO]-123.332859911

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
BenzaldehydeO=CC1=CC=CC=C11467.4Standard polar33892256
BenzaldehydeO=CC1=CC=CC=C1908.9Standard non polar33892256
BenzaldehydeO=CC1=CC=CC=C1957.6Semi standard non polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Experimental GC-MSGC-MS Spectrum - Benzaldehyde EI-B (Non-derivatized)splash10-0a6r-9600000000-731755b6449c9d44f3402017-09-12HMDB team, MONA, MassBankView Spectrum
Experimental GC-MSGC-MS Spectrum - Benzaldehyde EI-B (Non-derivatized)splash10-0a6r-7900000000-7d98ce9e964eb9bae1232017-09-12HMDB team, MONA, MassBankView Spectrum
Experimental GC-MSGC-MS Spectrum - Benzaldehyde EI-B (Non-derivatized)splash10-0a6r-9700000000-af6ef18ad5441da710002017-09-12HMDB team, MONA, MassBankView Spectrum
Experimental GC-MSGC-MS Spectrum - Benzaldehyde EI-B (Non-derivatized)splash10-0pdi-9500000000-eee2fac3cee7076204ca2017-09-12HMDB team, MONA, MassBankView Spectrum
Experimental GC-MSGC-MS Spectrum - Benzaldehyde EI-B (Non-derivatized)splash10-0a6r-9600000000-731755b6449c9d44f3402018-05-18HMDB team, MONA, MassBankView Spectrum
Experimental GC-MSGC-MS Spectrum - Benzaldehyde EI-B (Non-derivatized)splash10-0a6r-7900000000-7d98ce9e964eb9bae1232018-05-18HMDB team, MONA, MassBankView Spectrum
Experimental GC-MSGC-MS Spectrum - Benzaldehyde EI-B (Non-derivatized)splash10-0a6r-9700000000-af6ef18ad5441da710002018-05-18HMDB team, MONA, MassBankView Spectrum
Experimental GC-MSGC-MS Spectrum - Benzaldehyde EI-B (Non-derivatized)splash10-0pdi-9500000000-eee2fac3cee7076204ca2018-05-18HMDB team, MONA, MassBankView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Benzaldehyde GC-MS (Non-derivatized) - 70eV, Positivesplash10-0a4i-9800000000-930ad158d75deff2317a2016-09-22Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Benzaldehyde GC-MS (Non-derivatized) - 70eV, PositiveNot Available2021-10-12Wishart LabView Spectrum
MSMass Spectrum (Electron Ionization)splash10-0pdi-9600000000-2c76a7cdbd4023dd3eff2015-03-01Not AvailableView Spectrum

MS/MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Experimental LC-MS/MSLC-MS/MS Spectrum - Benzaldehyde Quattro_QQQ 10V, Positive-QTOF (Annotated)splash10-056r-9400000000-d5e049f5a5c77b8864cb2012-07-25HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - Benzaldehyde Quattro_QQQ 25V, Positive-QTOF (Annotated)splash10-004i-9100000000-dca76d402f152bd3f5622012-07-25HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - Benzaldehyde Quattro_QQQ 40V, Positive-QTOF (Annotated)splash10-004i-9100000000-ce8274b57c274e79f8942012-07-25HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - Benzaldehyde EI-B (JEOL JMS-01-SG-2) , Positive-QTOFsplash10-0a6r-9600000000-731755b6449c9d44f3402012-08-31HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - Benzaldehyde EI-B (HITACHI M-68) , Positive-QTOFsplash10-0a6r-7900000000-7d98ce9e964eb9bae1232012-08-31HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - Benzaldehyde EI-B (JEOL JMS-D-3000) , Positive-QTOFsplash10-0a6r-9700000000-e4f830b1b360289036652012-08-31HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - Benzaldehyde EI-B (HP 5970) , Positive-QTOFsplash10-0pdi-9500000000-eee2fac3cee7076204ca2012-08-31HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - Benzaldehyde , positive-QTOFsplash10-0a4i-2900000000-effe07b6b286033801ed2017-09-14HMDB team, MONAView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Benzaldehyde 10V, Positive-QTOFsplash10-0a4i-0900000000-6345a1cf40f283a793a22015-05-26Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Benzaldehyde 20V, Positive-QTOFsplash10-0a4i-0900000000-296abcf15a77a1f53d6a2015-05-26Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Benzaldehyde 40V, Positive-QTOFsplash10-1000-9200000000-086efee77b92115c17ca2015-05-26Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Benzaldehyde 10V, Negative-QTOFsplash10-0a4i-0900000000-266f38215789f236324e2015-05-27Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Benzaldehyde 20V, Negative-QTOFsplash10-0a4i-0900000000-266f38215789f236324e2015-05-27Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Benzaldehyde 40V, Negative-QTOFsplash10-0a4i-7900000000-828e61a7919a0eb819402015-05-27Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Benzaldehyde 10V, Negative-QTOFsplash10-0a4i-2900000000-18b3fa1f2954aac5b3232021-09-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Benzaldehyde 20V, Negative-QTOFsplash10-056r-9500000000-66c17c5a52895b2cc4d32021-09-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Benzaldehyde 40V, Negative-QTOFsplash10-004i-9000000000-fc58e0949de9ca4842ff2021-09-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Benzaldehyde 10V, Positive-QTOFsplash10-0a6r-8900000000-aae71de8ab13b4993f862021-09-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Benzaldehyde 20V, Positive-QTOFsplash10-004i-9200000000-84ecaabc5b5d7c2807f52021-09-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Benzaldehyde 40V, Positive-QTOFsplash10-004i-9000000000-99509376f83dc0a534322021-09-24Wishart 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
Experimental 1D NMR1H NMR Spectrum (1D, 600 MHz, H2O, experimental)2021-10-10Wishart LabView Spectrum
Experimental 2D NMR[1H, 13C]-HSQC NMR Spectrum (2D, 600 MHz, H2O, experimental)2012-12-05Wishart 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+Na]+)2023-02-03FELIX labView Spectrum
Biological Properties
Cellular LocationsNot Available
Biospecimen Locations
  • Blood
  • Feces
  • Saliva
Tissue LocationsNot Available
Pathways
Normal Concentrations
BiospecimenStatusValueAgeSexConditionReferenceDetails
BloodExpected but not QuantifiedNot QuantifiedNot AvailableNot Available
Normal
      Not Available
 details
FecesDetected but not QuantifiedNot QuantifiedAdult (>18 years old)BothNormal details
FecesDetected and Quantified1124.493 nmol/g wet fecesAdult (>18 years old)Not Specified
Normal		 details
FecesDetected but not QuantifiedNot QuantifiedAdult (>18 years old)Both
Normal		 details
FecesDetected but not QuantifiedNot QuantifiedAdult (>18 years old)Both
Normal		 details
FecesDetected and Quantified1149.621 nmol/g wet fecesAdult (>18 years old)Not Specified
Normal		 details
FecesDetected and Quantified1517.123 nmol/g wet fecesAdult (>18 years old)Not Specified
Normal		 details
FecesDetected but not QuantifiedNot QuantifiedChildren (1-13 years old)BothNormal details
FecesDetected 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)Not Specified
Normal		 details
FecesDetected but not QuantifiedNot QuantifiedChildren (1-13 years old)Not Specified
Normal		 details
FecesDetected but not QuantifiedNot QuantifiedNewborn (0-30 days old)Both
Normal		 details
FecesDetected but not QuantifiedNot QuantifiedAdult (>18 years old)Both
Normal		 details
FecesDetected but not QuantifiedNot QuantifiedAdult (>18 years old)Both
Normal		 details
FecesDetected but not QuantifiedNot QuantifiedAdult (>18 years old)Both
Normal		 details
SalivaDetected but not QuantifiedNot QuantifiedAdult (>18 years old)Not SpecifiedNormal details
SalivaDetected but not QuantifiedNot QuantifiedAdult (>18 years old)Both
Normal
    • Zerihun T. Dame, ...
 details
Abnormal Concentrations
BiospecimenStatusValueAgeSexConditionReferenceDetails
FecesDetected but not QuantifiedNot QuantifiedAdult (>18 years old)BothImmunoglobulin A nephropathy (IgAN) non progressor details
FecesDetected but not QuantifiedNot QuantifiedAdult (>18 years old)BothImmunoglobulin A nephropathy (IgAN) progressor details
FecesDetected but not QuantifiedNot QuantifiedAdult (>18 years old)Both
Campylobacter jejuni infection		 details
FecesDetected but not QuantifiedNot QuantifiedAdult (>18 years old)Both
Clostridium difficile infection		 details
FecesDetected but not QuantifiedNot QuantifiedAdult (>18 years old)Both
Ulcerative Colitis		 details
FecesDetected but not QuantifiedNot QuantifiedChildren (1-13 years old)BothAutism details
FecesDetected but not QuantifiedNot QuantifiedChildren (1-13 years old)BothPervasive Developmental Disorder Not Otherwise Specified details
FecesDetected but not QuantifiedNot QuantifiedAdult (>18 years old)BothCrohns disease details
FecesDetected but not QuantifiedNot QuantifiedAdult (>18 years old)BothUlcerative colitis details
FecesDetected but not QuantifiedNot QuantifiedAdult (>18 years old)Both
Ulcerative colitis		 details
FecesDetected but not QuantifiedNot QuantifiedAdult (>18 years old)Both
Crohn's disease 		details
FecesDetected but not QuantifiedNot QuantifiedChildren (1-13 years old)Not Specified
Treated celiac disease		 details
FecesDetected but not QuantifiedNot QuantifiedAdult (>18 years old)Both
Nonalcoholic fatty liver disease (NAFLD)		 details
Associated Disorders and Diseases
Disease References
Ulcerative colitis
  1. Garner CE, Smith S, de Lacy Costello B, White P, Spencer R, Probert CS, Ratcliffe NM: Volatile organic compounds from feces and their potential for diagnosis of gastrointestinal disease. FASEB J. 2007 Jun;21(8):1675-88. Epub 2007 Feb 21. [PubMed:17314143 ]
  2. De Preter V, Machiels K, Joossens M, Arijs I, Matthys C, Vermeire S, Rutgeerts P, Verbeke K: Faecal metabolite profiling identifies medium-chain fatty acids as discriminating compounds in IBD. Gut. 2015 Mar;64(3):447-58. doi: 10.1136/gutjnl-2013-306423. Epub 2014 May 8. [PubMed:24811995 ]
  3. Ahmed I, Greenwood R, Costello B, Ratcliffe N, Probert CS: Investigation of faecal volatile organic metabolites as novel diagnostic biomarkers in inflammatory bowel disease. Aliment Pharmacol Ther. 2016 Mar;43(5):596-611. doi: 10.1111/apt.13522. Epub 2016 Jan 25. [PubMed:26806034 ]
Celiac disease
  1. Di Cagno R, De Angelis M, De Pasquale I, Ndagijimana M, Vernocchi P, Ricciuti P, Gagliardi F, Laghi L, Crecchio C, Guerzoni ME, Gobbetti M, Francavilla R: Duodenal and faecal microbiota of celiac children: molecular, phenotype and metabolome characterization. BMC Microbiol. 2011 Oct 4;11:219. doi: 10.1186/1471-2180-11-219. [PubMed:21970810 ]
Nonalcoholic fatty liver disease
  1. Raman M, Ahmed I, Gillevet PM, Probert CS, Ratcliffe NM, Smith S, Greenwood R, Sikaroodi M, Lam V, Crotty P, Bailey J, Myers RP, Rioux KP: Fecal microbiome and volatile organic compound metabolome in obese humans with nonalcoholic fatty liver disease. Clin Gastroenterol Hepatol. 2013 Jul;11(7):868-75.e1-3. doi: 10.1016/j.cgh.2013.02.015. Epub 2013 Feb 27. [PubMed:23454028 ]
Autism
  1. De Angelis M, Piccolo M, Vannini L, Siragusa S, De Giacomo A, Serrazzanetti DI, Cristofori F, Guerzoni ME, Gobbetti M, Francavilla R: Fecal microbiota and metabolome of children with autism and pervasive developmental disorder not otherwise specified. PLoS One. 2013 Oct 9;8(10):e76993. doi: 10.1371/journal.pone.0076993. eCollection 2013. [PubMed:24130822 ]
Pervasive developmental disorder not otherwise specified
  1. De Angelis M, Piccolo M, Vannini L, Siragusa S, De Giacomo A, Serrazzanetti DI, Cristofori F, Guerzoni ME, Gobbetti M, Francavilla R: Fecal microbiota and metabolome of children with autism and pervasive developmental disorder not otherwise specified. PLoS One. 2013 Oct 9;8(10):e76993. doi: 10.1371/journal.pone.0076993. eCollection 2013. [PubMed:24130822 ]
Crohn's disease
  1. De Preter V, Machiels K, Joossens M, Arijs I, Matthys C, Vermeire S, Rutgeerts P, Verbeke K: Faecal metabolite profiling identifies medium-chain fatty acids as discriminating compounds in IBD. Gut. 2015 Mar;64(3):447-58. doi: 10.1136/gutjnl-2013-306423. Epub 2014 May 8. [PubMed:24811995 ]
  2. Ahmed I, Greenwood R, Costello B, Ratcliffe N, Probert CS: Investigation of faecal volatile organic metabolites as novel diagnostic biomarkers in inflammatory bowel disease. Aliment Pharmacol Ther. 2016 Mar;43(5):596-611. doi: 10.1111/apt.13522. Epub 2016 Jan 25. [PubMed:26806034 ]
Associated OMIM IDs
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FooDB IDFDB014661
KNApSAcK IDC00034452
Chemspider ID235
KEGG Compound IDC00261
BioCyc IDBENZALDEHYDE
BiGG IDNot Available
Wikipedia LinkBenzaldehyde
METLIN IDNot Available
PubChem Compound240
PDB IDNot Available
ChEBI ID17169
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB IDNot Available
Good Scents IDrw1001491
References
Synthesis ReferenceOxidation products of aromatic hydrocarbons with methyl groups, substituting methyl groups or their derivatives. (1903), DE 175295 19030730 CAN 1:4512 AN 1907:4512
Material Safety Data Sheet (MSDS)Download (PDF)
General References
  1. Andersen A: Final report on the safety assessment of benzaldehyde. Int J Toxicol. 2006;25 Suppl 1:11-27. [PubMed:16835129 ]

Enzymes

Enzyme Details
1. Aldehyde dehydrogenase family 8 member A1
General function:
Involved in oxidoreductase activity
Specific function:
Converts 9-cis-retinal to 9-cis-retinoic acid. Has lower activity towards 13-cis-retinal. Has much lower activity towards all-trans-retinal. Has highest activity with benzaldehyde and decanal (in vitro). Has a preference for NAD, but shows considerable activity with NADP (in vitro)
Gene Name:
ALDH8A1
Uniprot ID:
Q9H2A2
Molecular weight:
53400.9