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Showing metabocard for 4-(Aminomethyl)benzoic acid (HMDB0246300)

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Record Information
Version5.0
StatusDetected but not Quantified
Creation Date2021-09-10 23:19:45 UTC
Update Date2021-09-26 22:55:18 UTC
HMDB IDHMDB0246300
Secondary Accession NumbersNone
Metabolite Identification
Common Name4-(Aminomethyl)benzoic acid
DescriptionAminomethylbenzoic acid, also known as p-aminomethylbenzoate or gumbix, belongs to the class of organic compounds known as benzoic acids. These are organic Compounds containing a benzene ring which bears at least one carboxyl group. Based on a literature review a significant number of articles have been published on Aminomethylbenzoic acid. This compound has been identified in human blood as reported by (PMID: 31557052 ). 4-(aminomethyl)benzoic acid is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically 4-(Aminomethyl)benzoic acid is part of the human exposome. The exposome can be defined as the collection of all the exposures of an individual in a lifetime and how those exposures relate to health. An individual's exposure begins before birth and includes insults from environmental and occupational sources.
Structure
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MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0246300 (4-(Aminomethyl)benzoic acid)


  Mrv0541 05031422082D          

 11 11  0  0  0  0            999 V2000
    1.4289   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000   -1.6500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000    2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  3  1  1  0  0  0  0
  4  2  2  0  0  0  0
  6  1  2  0  0  0  0
  6  2  1  0  0  0  0
  6  5  1  0  0  0  0
  7  3  2  0  0  0  0
  7  4  1  0  0  0  0
  8  7  1  0  0  0  0
  9  5  1  0  0  0  0
 10  8  1  0  0  0  0
 11  8  2  0  0  0  0
M  END
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3D MOL for HMDB0246300 (4-(Aminomethyl)benzoic acid)

HMDB0246300
     RDKit          3D
4-(Aminomethyl)benzoic acid
 20 20  0  0  0  0  0  0  0  0999 V2000
   -3.2237    0.2529    0.6798 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5219   -0.2028   -0.5059 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0506   -0.1654   -0.3162 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2743   -0.5795   -1.3823 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1047   -0.5666   -1.2641 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7189   -0.1530   -0.1149 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1632   -0.1593   -0.0445 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8697   -0.5290   -0.9953 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8209    0.2574    1.1153 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9542    0.2620    0.9544 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4337    0.2469    0.8298 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9567    1.2385    0.9083 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2442    0.3059    0.4032 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8171   -1.2318   -0.7245 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7661    0.5201   -1.3166 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6883   -0.9165   -2.3135 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7041   -0.8921   -2.1029 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2184    1.1633    1.2296 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4589    0.5800    1.8400 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0362    0.5690    1.6591 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  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
  7  9  1  0
  6 10  1  0
 10 11  2  0
 11  3  1  0
  1 12  1  0
  1 13  1  0
  2 14  1  0
  2 15  1  0
  4 16  1  0
  5 17  1  0
  9 18  1  0
 10 19  1  0
 11 20  1  0
M  END
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3D SDF for HMDB0246300 (4-(Aminomethyl)benzoic acid)


  Mrv0541 05031422082D          

 11 11  0  0  0  0            999 V2000
    1.4289   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000   -1.6500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000    2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  3  1  1  0  0  0  0
  4  2  2  0  0  0  0
  6  1  2  0  0  0  0
  6  2  1  0  0  0  0
  6  5  1  0  0  0  0
  7  3  2  0  0  0  0
  7  4  1  0  0  0  0
  8  7  1  0  0  0  0
  9  5  1  0  0  0  0
 10  8  1  0  0  0  0
 11  8  2  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0246300

> <DATABASE_NAME>
hmdb

> <SMILES>
NCC1=CC=C(C=C1)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C8H9NO2/c9-5-6-1-3-7(4-2-6)8(10)11/h1-4H,5,9H2,(H,10,11)

> <INCHI_KEY>
QCTBMLYLENLHLA-UHFFFAOYSA-N

> <FORMULA>
C8H9NO2

> <MOLECULAR_WEIGHT>
151.1626

> <EXACT_MASS>
151.063328537

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_AVERAGE_POLARIZABILITY>
15.527862822846249

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
4-(aminomethyl)benzoic acid

> <ALOGPS_LOGP>
-2.05

> <JCHEM_LOGP>
-1.5072031492060625

> <ALOGPS_LOGS>
-1.62

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.87124656317069

> <JCHEM_PKA_STRONGEST_BASIC>
9.525834016518816

> <JCHEM_POLAR_SURFACE_AREA>
63.32

> <JCHEM_REFRACTIVITY>
41.7876

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.65e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
pamba

> <JCHEM_VEBER_RULE>
0

$$$$
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3D-SDF for HMDB0246300 (4-(Aminomethyl)benzoic acid)

HMDB0246300
     RDKit          3D
4-(Aminomethyl)benzoic acid
 20 20  0  0  0  0  0  0  0  0999 V2000
   -3.2237    0.2529    0.6798 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5219   -0.2028   -0.5059 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0506   -0.1654   -0.3162 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2743   -0.5795   -1.3823 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1047   -0.5666   -1.2641 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7189   -0.1530   -0.1149 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1632   -0.1593   -0.0445 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8697   -0.5290   -0.9953 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8209    0.2574    1.1153 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9542    0.2620    0.9544 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4337    0.2469    0.8298 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9567    1.2385    0.9083 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2442    0.3059    0.4032 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8171   -1.2318   -0.7245 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7661    0.5201   -1.3166 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6883   -0.9165   -2.3135 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7041   -0.8921   -2.1029 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2184    1.1633    1.2296 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4589    0.5800    1.8400 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0362    0.5690    1.6591 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  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
  7  9  1  0
  6 10  1  0
 10 11  2  0
 11  3  1  0
  1 12  1  0
  1 13  1  0
  2 14  1  0
  2 15  1  0
  4 16  1  0
  5 17  1  0
  9 18  1  0
 10 19  1  0
 11 20  1  0
M  END
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PDB for HMDB0246300 (4-(Aminomethyl)benzoic acid)

HEADER    PROTEIN                                 03-MAY-14   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   03-MAY-14         0                                  
HETATM    1  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM    9  N   UNK     0       0.000   0.000   0.000  0.00  0.00           N+0
HETATM   10  O   UNK     0       0.000   0.000   0.000  0.00  0.00           O+0
HETATM   11  O   UNK     0       0.000   0.000   0.000  0.00  0.00           O+0
CONECT    1    3    6                                                       
CONECT    2    4    6                                                       
CONECT    3    1    7                                                       
CONECT    4    2    7                                                       
CONECT    5    6    9                                                       
CONECT    6    1    2    5                                                  
CONECT    7    3    4    8                                                  
CONECT    8    7   10   11                                                  
CONECT    9    5                                                            
CONECT   10    8                                                            
CONECT   11    8                                                            
MASTER        0    0    0    0    0    0    0    0   11    0   22    0
END
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3D PDB for HMDB0246300 (4-(Aminomethyl)benzoic acid)

COMPND    HMDB0246300
HETATM    1  N1  UNL     1      -3.224   0.253   0.680  1.00  0.00           N  
HETATM    2  C1  UNL     1      -2.522  -0.203  -0.506  1.00  0.00           C  
HETATM    3  C2  UNL     1      -1.051  -0.165  -0.316  1.00  0.00           C  
HETATM    4  C3  UNL     1      -0.274  -0.579  -1.382  1.00  0.00           C  
HETATM    5  C4  UNL     1       1.105  -0.567  -1.264  1.00  0.00           C  
HETATM    6  C5  UNL     1       1.719  -0.153  -0.115  1.00  0.00           C  
HETATM    7  C6  UNL     1       3.163  -0.159  -0.044  1.00  0.00           C  
HETATM    8  O1  UNL     1       3.870  -0.529  -0.995  1.00  0.00           O  
HETATM    9  O2  UNL     1       3.821   0.257   1.115  1.00  0.00           O  
HETATM   10  C7  UNL     1       0.954   0.262   0.954  1.00  0.00           C  
HETATM   11  C8  UNL     1      -0.434   0.247   0.830  1.00  0.00           C  
HETATM   12  H1  UNL     1      -2.957   1.238   0.908  1.00  0.00           H  
HETATM   13  H2  UNL     1      -4.244   0.306   0.403  1.00  0.00           H  
HETATM   14  H3  UNL     1      -2.817  -1.232  -0.725  1.00  0.00           H  
HETATM   15  H4  UNL     1      -2.766   0.520  -1.317  1.00  0.00           H  
HETATM   16  H5  UNL     1      -0.688  -0.916  -2.314  1.00  0.00           H  
HETATM   17  H6  UNL     1       1.704  -0.892  -2.103  1.00  0.00           H  
HETATM   18  H7  UNL     1       4.218   1.163   1.230  1.00  0.00           H  
HETATM   19  H8  UNL     1       1.459   0.580   1.840  1.00  0.00           H  
HETATM   20  H9  UNL     1      -1.036   0.569   1.659  1.00  0.00           H  
CONECT    1    2   12   13
CONECT    2    3   14   15
CONECT    3    4    4   11
CONECT    4    5   16
CONECT    5    6    6   17
CONECT    6    7   10
CONECT    7    8    8    9
CONECT    9   18
CONECT   10   11   11   19
CONECT   11   20
END
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SMILES for HMDB0246300 (4-(Aminomethyl)benzoic acid)

NCC1=CC=C(C=C1)C(O)=O
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INCHI for HMDB0246300 (4-(Aminomethyl)benzoic acid)

InChI=1S/C8H9NO2/c9-5-6-1-3-7(4-2-6)8(10)11/h1-4H,5,9H2,(H,10,11)
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View in JSmolView NMR AssignmentsView Stereo Labels
Synonyms
ValueSource
p-Aminomethylbenzoic acidKegg
GumbixKegg
p-AminomethylbenzoateGenerator
AminomethylbenzoateGenerator
4-Aminomethylbenzoic acidMeSH
PAMBAMeSH
Para-aminomethylbenzoic acidMeSH
4-(Aminomethyl)benzoateGenerator
Chemical FormulaC8H9NO2
Average Molecular Weight151.1626
Monoisotopic Molecular Weight151.063328537
IUPAC Name4-(aminomethyl)benzoic acid
Traditional Namepamba
CAS Registry NumberNot Available
SMILES
NCC1=CC=C(C=C1)C(O)=O
InChI Identifier
InChI=1S/C8H9NO2/c9-5-6-1-3-7(4-2-6)8(10)11/h1-4H,5,9H2,(H,10,11)
InChI KeyQCTBMLYLENLHLA-UHFFFAOYSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as benzoic acids. These are organic Compounds containing a benzene ring which bears at least one carboxyl group.
KingdomOrganic compounds
Super ClassBenzenoids
ClassBenzene and substituted derivatives
Sub ClassBenzoic acids and derivatives
Direct ParentBenzoic acids
Alternative Parents
Substituents
  • Benzoic acid
  • Benzoyl
  • Benzylamine
  • Phenylmethylamine
  • Aralkylamine
  • Amino acid or derivatives
  • Amino acid
  • Carboxylic acid derivative
  • Carboxylic acid
  • Monocarboxylic acid or derivatives
  • Amine
  • Organonitrogen compound
  • Organooxygen compound
  • Primary aliphatic amine
  • Primary amine
  • Hydrocarbon derivative
  • Organic oxide
  • Organopnictogen compound
  • Organic oxygen compound
  • Organic nitrogen compound
  • Aromatic homomonocyclic compound
Molecular FrameworkAromatic homomonocyclic compounds
External DescriptorsNot Available
Ontology
Physiological effectNot Available
Disposition
Biological location
ProcessNot Available
RoleNot Available
Physical Properties
StateNot Available
Experimental Molecular Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogPNot AvailableNot Available
Experimental Chromatographic PropertiesNot Available
Predicted Molecular Properties
PropertyValueSource
logP-2ALOGPS
logP-1.5ChemAxon
logS-1.6ALOGPS
pKa (Strongest Acidic)3.87ChemAxon
pKa (Strongest Basic)9.53ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count3ChemAxon
Hydrogen Donor Count2ChemAxon
Polar Surface Area63.32 ŲChemAxon
Rotatable Bond Count2ChemAxon
Refractivity41.79 m³·mol⁻¹ChemAxon
Polarizability15.53 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
DeepCCS[M+H]+129.6230932474
DeepCCS[M-H]-125.82630932474
DeepCCS[M-2H]-163.04930932474
DeepCCS[M+Na]+138.31930932474
AllCCS[M+H]+135.932859911
AllCCS[M+H-H2O]+131.732859911
AllCCS[M+NH4]+139.832859911
AllCCS[M+Na]+141.032859911
AllCCS[M-H]-131.132859911
AllCCS[M+Na-2H]-132.732859911
AllCCS[M+HCOO]-134.432859911

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
4-(Aminomethyl)benzoic acidNCC1=CC=C(C=C1)C(O)=O2744.0Standard polar33892256
4-(Aminomethyl)benzoic acidNCC1=CC=C(C=C1)C(O)=O1544.8Standard non polar33892256
4-(Aminomethyl)benzoic acidNCC1=CC=C(C=C1)C(O)=O1639.3Semi standard non polar33892256

Derivatized

Derivative Name / StructureSMILESKovats RI ValueColumn TypeReference
4-(Aminomethyl)benzoic acid,2TMS,isomer #1C[Si](C)(C)NCC1=CC=C(C(=O)O[Si](C)(C)C)C=C11788.1Semi standard non polar33892256
4-(Aminomethyl)benzoic acid,2TMS,isomer #1C[Si](C)(C)NCC1=CC=C(C(=O)O[Si](C)(C)C)C=C11835.3Standard non polar33892256
4-(Aminomethyl)benzoic acid,2TMS,isomer #1C[Si](C)(C)NCC1=CC=C(C(=O)O[Si](C)(C)C)C=C11923.2Standard polar33892256
4-(Aminomethyl)benzoic acid,2TMS,isomer #2C[Si](C)(C)N(CC1=CC=C(C(=O)O)C=C1)[Si](C)(C)C1991.5Semi standard non polar33892256
4-(Aminomethyl)benzoic acid,2TMS,isomer #2C[Si](C)(C)N(CC1=CC=C(C(=O)O)C=C1)[Si](C)(C)C1969.1Standard non polar33892256
4-(Aminomethyl)benzoic acid,2TMS,isomer #2C[Si](C)(C)N(CC1=CC=C(C(=O)O)C=C1)[Si](C)(C)C2076.6Standard polar33892256
4-(Aminomethyl)benzoic acid,3TMS,isomer #1C[Si](C)(C)OC(=O)C1=CC=C(CN([Si](C)(C)C)[Si](C)(C)C)C=C11963.4Semi standard non polar33892256
4-(Aminomethyl)benzoic acid,3TMS,isomer #1C[Si](C)(C)OC(=O)C1=CC=C(CN([Si](C)(C)C)[Si](C)(C)C)C=C11971.1Standard non polar33892256
4-(Aminomethyl)benzoic acid,3TMS,isomer #1C[Si](C)(C)OC(=O)C1=CC=C(CN([Si](C)(C)C)[Si](C)(C)C)C=C11894.3Standard polar33892256
4-(Aminomethyl)benzoic acid,2TBDMS,isomer #1CC(C)(C)[Si](C)(C)NCC1=CC=C(C(=O)O[Si](C)(C)C(C)(C)C)C=C12307.9Semi standard non polar33892256
4-(Aminomethyl)benzoic acid,2TBDMS,isomer #1CC(C)(C)[Si](C)(C)NCC1=CC=C(C(=O)O[Si](C)(C)C(C)(C)C)C=C12275.4Standard non polar33892256
4-(Aminomethyl)benzoic acid,2TBDMS,isomer #1CC(C)(C)[Si](C)(C)NCC1=CC=C(C(=O)O[Si](C)(C)C(C)(C)C)C=C12199.3Standard polar33892256
4-(Aminomethyl)benzoic acid,2TBDMS,isomer #2CC(C)(C)[Si](C)(C)N(CC1=CC=C(C(=O)O)C=C1)[Si](C)(C)C(C)(C)C2459.6Semi standard non polar33892256
4-(Aminomethyl)benzoic acid,2TBDMS,isomer #2CC(C)(C)[Si](C)(C)N(CC1=CC=C(C(=O)O)C=C1)[Si](C)(C)C(C)(C)C2371.7Standard non polar33892256
4-(Aminomethyl)benzoic acid,2TBDMS,isomer #2CC(C)(C)[Si](C)(C)N(CC1=CC=C(C(=O)O)C=C1)[Si](C)(C)C(C)(C)C2245.7Standard polar33892256
4-(Aminomethyl)benzoic acid,3TBDMS,isomer #1CC(C)(C)[Si](C)(C)OC(=O)C1=CC=C(CN([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C=C12668.1Semi standard non polar33892256
4-(Aminomethyl)benzoic acid,3TBDMS,isomer #1CC(C)(C)[Si](C)(C)OC(=O)C1=CC=C(CN([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C=C12575.6Standard non polar33892256
4-(Aminomethyl)benzoic acid,3TBDMS,isomer #1CC(C)(C)[Si](C)(C)OC(=O)C1=CC=C(CN([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C=C12264.3Standard polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted GC-MSPredicted GC-MS Spectrum - 4-(Aminomethyl)benzoic acid GC-MS (Non-derivatized) - 70eV, Positivesplash10-0kai-3900000000-872e3e1d32767d397b8d2017-08-28Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 4-(Aminomethyl)benzoic acid GC-MS (Non-derivatized) - 70eV, PositiveNot Available2021-10-12Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 4-(Aminomethyl)benzoic acid GC-MS (TMS_1_1) - 70eV, PositiveNot Available2021-11-03Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 4-(Aminomethyl)benzoic acid GC-MS (TMS_1_2) - 70eV, PositiveNot Available2021-11-03Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 4-(Aminomethyl)benzoic acid GC-MS (TBDMS_1_1) - 70eV, PositiveNot Available2021-11-03Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 4-(Aminomethyl)benzoic acid GC-MS (TBDMS_1_2) - 70eV, PositiveNot Available2021-11-03Wishart LabView Spectrum

MS/MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 4-(Aminomethyl)benzoic acid 10V, Positive-QTOFsplash10-0ue9-0900000000-76df5e043ec12a5c09ea2017-07-25Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 4-(Aminomethyl)benzoic acid 20V, Positive-QTOFsplash10-053r-0900000000-d4a02e42dbe3a741998a2017-07-25Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 4-(Aminomethyl)benzoic acid 40V, Positive-QTOFsplash10-0pc3-9600000000-fcad81f1720400236e102017-07-25Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 4-(Aminomethyl)benzoic acid 10V, Negative-QTOFsplash10-0udi-0900000000-62ca4e10db54c7a063d62017-07-26Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 4-(Aminomethyl)benzoic acid 20V, Negative-QTOFsplash10-0pb9-1900000000-c7789c0a94471f5794fa2017-07-26Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 4-(Aminomethyl)benzoic acid 40V, Negative-QTOFsplash10-056r-9700000000-2ed5b304115e6ace81f82017-07-26Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 4-(Aminomethyl)benzoic acid 10V, Positive-QTOFsplash10-000l-4900000000-20eec2b7ea0c38287b2f2021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 4-(Aminomethyl)benzoic acid 20V, Positive-QTOFsplash10-000f-5900000000-469c23fae3f99e1b29632021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 4-(Aminomethyl)benzoic acid 40V, Positive-QTOFsplash10-0udi-9100000000-06ce5d11c881938ee9e32021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 4-(Aminomethyl)benzoic acid 10V, Negative-QTOFsplash10-0udi-0900000000-c294e68376c4342ea7852021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 4-(Aminomethyl)benzoic acid 20V, Negative-QTOFsplash10-004i-9700000000-b4f7511166df9737a01a2021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 4-(Aminomethyl)benzoic acid 40V, Negative-QTOFsplash10-004i-9300000000-158c26d0002b2ae712432021-10-12Wishart LabView Spectrum

NMR Spectra

Spectrum TypeDescriptionDeposition DateSourceView
Predicted 1D NMR1H NMR Spectrum (1D, 100 MHz, D2O, predicted)2021-10-13Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 100 MHz, D2O, predicted)2021-10-13Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 1000 MHz, D2O, predicted)2021-10-13Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 1000 MHz, D2O, predicted)2021-10-13Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 200 MHz, D2O, predicted)2021-10-13Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 200 MHz, D2O, predicted)2021-10-13Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 300 MHz, D2O, predicted)2021-10-13Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 300 MHz, D2O, predicted)2021-10-13Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 400 MHz, D2O, predicted)2021-10-13Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 400 MHz, D2O, predicted)2021-10-13Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 500 MHz, D2O, predicted)2021-10-13Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 500 MHz, D2O, predicted)2021-10-13Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 600 MHz, D2O, predicted)2021-10-13Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 600 MHz, D2O, predicted)2021-10-13Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 700 MHz, D2O, predicted)2021-10-13Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 700 MHz, D2O, predicted)2021-10-13Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 800 MHz, D2O, predicted)2021-10-13Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 800 MHz, D2O, predicted)2021-10-13Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 900 MHz, D2O, predicted)2021-10-13Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 900 MHz, D2O, predicted)2021-10-13Wishart LabView Spectrum
Biological Properties
Cellular LocationsNot Available
Biospecimen Locations
  • Blood
Tissue LocationsNot Available
Pathways
Normal Concentrations
BiospecimenStatusValueAgeSexConditionReferenceDetails
BloodDetected but not QuantifiedNot QuantifiedNot SpecifiedNot SpecifiedNormal details
Abnormal Concentrations
Not Available
Associated Disorders and Diseases
Disease ReferencesNone
Associated OMIM IDsNone
DrugBank IDDB13244
Phenol Explorer Compound IDNot Available
FooDB IDNot Available
KNApSAcK IDNot Available
Chemspider ID58971
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkAminomethylbenzoic acid
METLIN IDNot Available
PubChem Compound65526
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 References
  1. Barupal DK, Fiehn O: Generating the Blood Exposome Database Using a Comprehensive Text Mining and Database Fusion Approach. Environ Health Perspect. 2019 Sep;127(9):97008. doi: 10.1289/EHP4713. Epub 2019 Sep 26. [PubMed:31557052 ]