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Showing metabocard for p-Aminobenzaldehyde (HMDB0302467)

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Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2021-09-23 18:00:30 UTC
Update Date2021-09-23 18:00:30 UTC
HMDB IDHMDB0302467
Secondary Accession NumbersNone
Metabolite Identification
Common Namep-Aminobenzaldehyde
DescriptionP-aminobenzaldehyde belongs to benzoyl derivatives class of compounds. Those are organic compounds containing an acyl moiety of benzoic acid with the formula (C6H5CO-). P-aminobenzaldehyde is slightly soluble (in water) and a strong basic compound (based on its pKa). P-aminobenzaldehyde can be found in a number of food items such as pepper (c. annuum), yellow bell pepper, orange bell pepper, and green bell pepper, which makes P-aminobenzaldehyde a potential biomarker for the consumption of these food products.
Structure
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MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0302467 (p-Aminobenzaldehyde)


  Mrv0541 02241223382D          

  9  9  0  0  0  0            999 V2000
    0.7015    0.6190    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7015   -0.2060    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0417   -0.6190    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7015   -0.2060    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7015    0.6190    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0417    1.0318    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0417    1.8576    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0417   -1.4448    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7015   -1.8576    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  6  2  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  3  8  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  8  9  2  0  0  0  0
M  END
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3D MOL for HMDB0302467 (p-Aminobenzaldehyde)

HMDB0302467
     RDKit          3D
p-Aminobenzaldehyde
 16 16  0  0  0  0  0  0  0  0999 V2000
    2.8252    0.1462   -0.0973 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4077    0.0988   -0.0656 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6121    1.0391   -0.6866 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7656    0.9535   -0.6296 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3952   -0.0822    0.0549 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8417   -0.1846    0.1230 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6281    0.6247   -0.4115 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5629   -0.9989    0.6603 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7973   -0.9512    0.6284 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3822    0.3908    0.7460 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3337   -0.0633   -0.9665 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1116    1.8425   -1.2175 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3993    1.6974   -1.1209 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2617   -1.0093    0.6680 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0439   -1.8190    1.2023 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4286   -1.6843    1.1126 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
  5  8  1  0
  8  9  2  0
  9  2  1  0
  1 10  1  0
  1 11  1  0
  3 12  1  0
  4 13  1  0
  6 14  1  0
  8 15  1  0
  9 16  1  0
M  END
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3D SDF for HMDB0302467 (p-Aminobenzaldehyde)


  Mrv0541 02241223382D          

  9  9  0  0  0  0            999 V2000
    0.7015    0.6190    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7015   -0.2060    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0417   -0.6190    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7015   -0.2060    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7015    0.6190    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0417    1.0318    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0417    1.8576    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0417   -1.4448    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7015   -1.8576    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  6  2  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  3  8  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  8  9  2  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0302467

> <DATABASE_NAME>
hmdb

> <SMILES>
NC1=CC=C(C=O)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C7H7NO/c8-7-3-1-6(5-9)2-4-7/h1-5H,8H2

> <INCHI_KEY>
VATYWCRQDJIRAI-UHFFFAOYSA-N

> <FORMULA>
C7H7NO

> <MOLECULAR_WEIGHT>
121.1366

> <EXACT_MASS>
121.052763851

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_AVERAGE_POLARIZABILITY>
12.463415425978235

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
4-aminobenzaldehyde

> <ALOGPS_LOGP>
0.91

> <JCHEM_LOGP>
0.8568222066666666

> <ALOGPS_LOGS>
-1.21

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
3.018853427127192

> <JCHEM_POLAR_SURFACE_AREA>
43.09

> <JCHEM_REFRACTIVITY>
37.3424

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
7.53e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
4-aminobenzaldehyde

> <JCHEM_VEBER_RULE>
0

$$$$
Download

3D-SDF for HMDB0302467 (p-Aminobenzaldehyde)

HMDB0302467
     RDKit          3D
p-Aminobenzaldehyde
 16 16  0  0  0  0  0  0  0  0999 V2000
    2.8252    0.1462   -0.0973 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4077    0.0988   -0.0656 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6121    1.0391   -0.6866 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7656    0.9535   -0.6296 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3952   -0.0822    0.0549 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8417   -0.1846    0.1230 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6281    0.6247   -0.4115 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5629   -0.9989    0.6603 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7973   -0.9512    0.6284 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3822    0.3908    0.7460 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3337   -0.0633   -0.9665 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1116    1.8425   -1.2175 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3993    1.6974   -1.1209 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2617   -1.0093    0.6680 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0439   -1.8190    1.2023 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4286   -1.6843    1.1126 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
  5  8  1  0
  8  9  2  0
  9  2  1  0
  1 10  1  0
  1 11  1  0
  3 12  1  0
  4 13  1  0
  6 14  1  0
  8 15  1  0
  9 16  1  0
M  END
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PDB for HMDB0302467 (p-Aminobenzaldehyde)

HEADER    PROTEIN                                 24-FEB-12   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   24-FEB-12         0                                  
HETATM    1  C   UNK     0       1.309   1.155   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       1.309  -0.385   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       0.078  -1.155   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -1.309  -0.385   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -1.309   1.155   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       0.078   1.926   0.000  0.00  0.00           C+0
HETATM    7  N   UNK     0       0.078   3.468   0.000  0.00  0.00           N+0
HETATM    8  C   UNK     0       0.078  -2.697   0.000  0.00  0.00           C+0
HETATM    9  O   UNK     0       1.309  -3.468   0.000  0.00  0.00           O+0
CONECT    1    2    6                                                       
CONECT    2    1    3                                                       
CONECT    3    2    4    8                                                  
CONECT    4    3    5                                                       
CONECT    5    4    6                                                       
CONECT    6    1    5    7                                                  
CONECT    7    6                                                            
CONECT    8    3    9                                                       
CONECT    9    8                                                            
MASTER        0    0    0    0    0    0    0    0    9    0   18    0
END
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3D PDB for HMDB0302467 (p-Aminobenzaldehyde)

COMPND    HMDB0302467
HETATM    1  N1  UNL     1       2.825   0.146  -0.097  1.00  0.00           N  
HETATM    2  C1  UNL     1       1.408   0.099  -0.066  1.00  0.00           C  
HETATM    3  C2  UNL     1       0.612   1.039  -0.687  1.00  0.00           C  
HETATM    4  C3  UNL     1      -0.766   0.954  -0.630  1.00  0.00           C  
HETATM    5  C4  UNL     1      -1.395  -0.082   0.055  1.00  0.00           C  
HETATM    6  C5  UNL     1      -2.842  -0.185   0.123  1.00  0.00           C  
HETATM    7  O1  UNL     1      -3.628   0.625  -0.412  1.00  0.00           O  
HETATM    8  C6  UNL     1      -0.563  -0.999   0.660  1.00  0.00           C  
HETATM    9  C7  UNL     1       0.797  -0.951   0.628  1.00  0.00           C  
HETATM   10  H1  UNL     1       3.382   0.391   0.746  1.00  0.00           H  
HETATM   11  H2  UNL     1       3.334  -0.063  -0.966  1.00  0.00           H  
HETATM   12  H3  UNL     1       1.112   1.842  -1.218  1.00  0.00           H  
HETATM   13  H4  UNL     1      -1.399   1.697  -1.121  1.00  0.00           H  
HETATM   14  H5  UNL     1      -3.262  -1.009   0.668  1.00  0.00           H  
HETATM   15  H6  UNL     1      -1.044  -1.819   1.202  1.00  0.00           H  
HETATM   16  H7  UNL     1       1.429  -1.684   1.113  1.00  0.00           H  
CONECT    1    2   10   11
CONECT    2    3    3    9
CONECT    3    4   12
CONECT    4    5    5   13
CONECT    5    6    8
CONECT    6    7    7   14
CONECT    8    9    9   15
CONECT    9   16
END
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SMILES for HMDB0302467 (p-Aminobenzaldehyde)

NC1=CC=C(C=O)C=C1
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INCHI for HMDB0302467 (p-Aminobenzaldehyde)

InChI=1S/C7H7NO/c8-7-3-1-6(5-9)2-4-7/h1-5H,8H2
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View in JSmolView Stereo Labels
SynonymsNot Available
Chemical FormulaC7H7NO
Average Molecular Weight121.1366
Monoisotopic Molecular Weight121.052763851
IUPAC Name4-aminobenzaldehyde
Traditional Name4-aminobenzaldehyde
CAS Registry NumberNot Available
SMILES
NC1=CC=C(C=O)C=C1
InChI Identifier
InChI=1S/C7H7NO/c8-7-3-1-6(5-9)2-4-7/h1-5H,8H2
InChI KeyVATYWCRQDJIRAI-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
  • Aniline or substituted anilines
  • Benzoyl
  • Benzaldehyde
  • Aryl-aldehyde
  • Organic nitrogen compound
  • Organic oxygen compound
  • Organopnictogen compound
  • Organic oxide
  • Hydrocarbon derivative
  • Primary amine
  • Organooxygen compound
  • Organonitrogen compound
  • Amine
  • Aldehyde
  • Aromatic homomonocyclic compound
Molecular FrameworkAromatic homomonocyclic compounds
External DescriptorsNot Available
Ontology
Physiological effectNot Available
Disposition
Source
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
logP0.91ALOGPS
logP0.86ChemAxon
logS-1.2ALOGPS
pKa (Strongest Basic)3.02ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count2ChemAxon
Hydrogen Donor Count1ChemAxon
Polar Surface Area43.09 ŲChemAxon
Rotatable Bond Count1ChemAxon
Refractivity37.34 m³·mol⁻¹ChemAxon
Polarizability12.46 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
AllCCS[M+H]+125.89432859911
AllCCS[M+H-H2O]+121.08832859911
AllCCS[M+Na]+131.67732859911
AllCCS[M+NH4]+130.38132859911
AllCCS[M-H]-123.31732859911
AllCCS[M+Na-2H]-125.34832859911
AllCCS[M+HCOO]-127.62432859911
DeepCCS[M+H]+124.7930932474
DeepCCS[M-H]-121.06430932474
DeepCCS[M-2H]-158.36330932474
DeepCCS[M+Na]+133.62430932474

Predicted Kovats Retention Indices

Derivatized

Derivative Name / StructureSMILESKovats RI ValueColumn TypeReference
p-Aminobenzaldehyde,1TMS,isomer #1C[Si](C)(C)NC1=CC=C(C=O)C=C11576.0Semi standard non polar33892256
p-Aminobenzaldehyde,1TMS,isomer #1C[Si](C)(C)NC1=CC=C(C=O)C=C11641.3Standard non polar33892256
p-Aminobenzaldehyde,1TMS,isomer #1C[Si](C)(C)NC1=CC=C(C=O)C=C11769.8Standard polar33892256
p-Aminobenzaldehyde,2TMS,isomer #1C[Si](C)(C)N(C1=CC=C(C=O)C=C1)[Si](C)(C)C1656.3Semi standard non polar33892256
p-Aminobenzaldehyde,2TMS,isomer #1C[Si](C)(C)N(C1=CC=C(C=O)C=C1)[Si](C)(C)C1740.5Standard non polar33892256
p-Aminobenzaldehyde,2TMS,isomer #1C[Si](C)(C)N(C1=CC=C(C=O)C=C1)[Si](C)(C)C1743.9Standard polar33892256
p-Aminobenzaldehyde,1TBDMS,isomer #1CC(C)(C)[Si](C)(C)NC1=CC=C(C=O)C=C11835.3Semi standard non polar33892256
p-Aminobenzaldehyde,1TBDMS,isomer #1CC(C)(C)[Si](C)(C)NC1=CC=C(C=O)C=C11816.3Standard non polar33892256
p-Aminobenzaldehyde,1TBDMS,isomer #1CC(C)(C)[Si](C)(C)NC1=CC=C(C=O)C=C11916.8Standard polar33892256
p-Aminobenzaldehyde,2TBDMS,isomer #1CC(C)(C)[Si](C)(C)N(C1=CC=C(C=O)C=C1)[Si](C)(C)C(C)(C)C2136.9Semi standard non polar33892256
p-Aminobenzaldehyde,2TBDMS,isomer #1CC(C)(C)[Si](C)(C)N(C1=CC=C(C=O)C=C1)[Si](C)(C)C(C)(C)C2136.5Standard non polar33892256
p-Aminobenzaldehyde,2TBDMS,isomer #1CC(C)(C)[Si](C)(C)N(C1=CC=C(C=O)C=C1)[Si](C)(C)C(C)(C)C1948.8Standard polar33892256
Spectra

MS/MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - p-Aminobenzaldehyde 10V, Positive-QTOFsplash10-00di-0900000000-b2542f495e69c62126ae2016-08-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - p-Aminobenzaldehyde 20V, Positive-QTOFsplash10-00di-1900000000-b805cbf9b121b1c4b8032016-08-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - p-Aminobenzaldehyde 40V, Positive-QTOFsplash10-0fbc-9000000000-97454148b346eb1fcb2c2016-08-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - p-Aminobenzaldehyde 10V, Negative-QTOFsplash10-00di-0900000000-190c08edab06e70fe6ad2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - p-Aminobenzaldehyde 20V, Negative-QTOFsplash10-00di-0900000000-190c08edab06e70fe6ad2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - p-Aminobenzaldehyde 40V, Negative-QTOFsplash10-00di-9600000000-08ff90aef00612a5c24c2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - p-Aminobenzaldehyde 10V, Positive-QTOFsplash10-006x-9800000000-346bc41126adc880043c2021-10-21Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - p-Aminobenzaldehyde 20V, Positive-QTOFsplash10-0006-9300000000-433f4b4211d1f2bd337b2021-10-21Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - p-Aminobenzaldehyde 40V, Positive-QTOFsplash10-0ftf-9000000000-4348b1fdca6705994d892021-10-21Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - p-Aminobenzaldehyde 10V, Negative-QTOFsplash10-00di-0900000000-2ed14330e8d357897d992021-10-21Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - p-Aminobenzaldehyde 20V, Negative-QTOFsplash10-00di-3900000000-f9667d824b7e517037122021-10-21Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - p-Aminobenzaldehyde 40V, Negative-QTOFsplash10-0006-9100000000-e8d2e28fde3f8920ead42021-10-21Wishart LabView Spectrum
Biological Properties
Cellular LocationsNot Available
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 IDFDB004684
KNApSAcK IDNot Available
Chemspider ID10685
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound11158
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