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Showing metabocard for 4-Aminobenzamide (HMDB0246352)

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Record Information
Version5.0
StatusDetected but not Quantified
Creation Date2021-09-10 23:22:45 UTC
Update Date2021-09-26 22:55:23 UTC
HMDB IDHMDB0246352
Secondary Accession NumbersNone
Metabolite Identification
Common Name4-Aminobenzamide
Description4-aminobenzamide belongs to the class of organic compounds known as aminobenzamides. These are organic compounds containing a benzamide moiety with an amine group attached to the benzene ring. Based on a literature review a significant number of articles have been published on 4-aminobenzamide. This compound has been identified in human blood as reported by (PMID: 31557052 ). 4-aminobenzamide is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically 4-Aminobenzamide 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 HMDB0246352 (4-Aminobenzamide)


  Mrv1652309112101232D          

 10 10  0  0  0  0            999 V2000
    1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -0.0000    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
    0.0000   -0.0000    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    2.0625    0.0000 C   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 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -1.2375    0.0000 N   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
  1  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  7  9  1  0  0  0  0
  3 10  1  0  0  0  0
M  END
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3D MOL for HMDB0246352 (4-Aminobenzamide)

HMDB0246352
     RDKit          3D
4-Aminobenzamide
 18 18  0  0  0  0  0  0  0  0999 V2000
    3.1705    0.5726   -0.0899 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.3275   -0.5666   -0.0507 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7845   -1.7250   -0.2017 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9042   -0.3334    0.1731 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3789    0.9227    0.3414 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9518    1.1824    0.5536 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8109    0.0794    0.5975 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1946    0.2741    0.8126 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3209   -1.1934    0.4331 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0178   -1.4020    0.2235 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1028    0.5817    0.3676 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8296    1.4134   -0.5952 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0391    1.7865    0.3088 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3629    2.1749    0.6860 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5872    0.2823    1.7677 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8118    0.4090   -0.0049 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9736   -2.0780    0.4631 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4587   -2.3808    0.0878 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  2  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  7  9  1  0
  9 10  2  0
 10  4  1  0
  1 11  1  0
  1 12  1  0
  5 13  1  0
  6 14  1  0
  8 15  1  0
  8 16  1  0
  9 17  1  0
 10 18  1  0
M  END
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3D SDF for HMDB0246352 (4-Aminobenzamide)


  Mrv1652309112101232D          

 10 10  0  0  0  0            999 V2000
    1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -0.0000    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
    0.0000   -0.0000    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    2.0625    0.0000 C   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 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -1.2375    0.0000 N   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
  1  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  7  9  1  0  0  0  0
  3 10  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0246352

> <DATABASE_NAME>
hmdb

> <SMILES>
NC(=O)C1=CC=C(N)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C7H8N2O/c8-6-3-1-5(2-4-6)7(9)10/h1-4H,8H2,(H2,9,10)

> <INCHI_KEY>
QIKYZXDTTPVVAC-UHFFFAOYSA-N

> <FORMULA>
C7H8N2O

> <MOLECULAR_WEIGHT>
136.154

> <EXACT_MASS>
136.063662886

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
18

> <JCHEM_AVERAGE_POLARIZABILITY>
13.855407893431607

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
4-aminobenzamide

> <ALOGPS_LOGP>
0.02

> <JCHEM_LOGP>
-0.005039843666666693

> <ALOGPS_LOGS>
-1.25

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
15.327932354958193

> <JCHEM_PKA_STRONGEST_BASIC>
3.3809203638618133

> <JCHEM_POLAR_SURFACE_AREA>
69.11

> <JCHEM_REFRACTIVITY>
39.8368

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
7.65e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
4-aminobenzamide

> <JCHEM_VEBER_RULE>
0

$$$$
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3D-SDF for HMDB0246352 (4-Aminobenzamide)

HMDB0246352
     RDKit          3D
4-Aminobenzamide
 18 18  0  0  0  0  0  0  0  0999 V2000
    3.1705    0.5726   -0.0899 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.3275   -0.5666   -0.0507 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7845   -1.7250   -0.2017 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9042   -0.3334    0.1731 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3789    0.9227    0.3414 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9518    1.1824    0.5536 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8109    0.0794    0.5975 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1946    0.2741    0.8126 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3209   -1.1934    0.4331 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0178   -1.4020    0.2235 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1028    0.5817    0.3676 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8296    1.4134   -0.5952 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0391    1.7865    0.3088 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3629    2.1749    0.6860 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5872    0.2823    1.7677 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8118    0.4090   -0.0049 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9736   -2.0780    0.4631 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4587   -2.3808    0.0878 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  2  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  7  9  1  0
  9 10  2  0
 10  4  1  0
  1 11  1  0
  1 12  1  0
  5 13  1  0
  6 14  1  0
  8 15  1  0
  8 16  1  0
  9 17  1  0
 10 18  1  0
M  END
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PDB for HMDB0246352 (4-Aminobenzamide)

HEADER    PROTEIN                                 11-SEP-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   11-SEP-21         0                                  
HETATM    1  C   UNK     0       2.667   1.540   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       2.667  -0.000   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       1.334  -0.770   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   1.540   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       1.334   2.310   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       1.334   3.850   0.000  0.00  0.00           C+0
HETATM    8  O   UNK     0      -0.000   4.620   0.000  0.00  0.00           O+0
HETATM    9  N   UNK     0       2.667   4.620   0.000  0.00  0.00           N+0
HETATM   10  N   UNK     0       1.334  -2.310   0.000  0.00  0.00           N+0
CONECT    1    2    6                                                       
CONECT    2    1    3                                                       
CONECT    3    2    4   10                                                  
CONECT    4    3    5                                                       
CONECT    5    4    6                                                       
CONECT    6    5    1    7                                                  
CONECT    7    6    8    9                                                  
CONECT    8    7                                                            
CONECT    9    7                                                            
CONECT   10    3                                                            
MASTER        0    0    0    0    0    0    0    0   10    0   20    0
END
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3D PDB for HMDB0246352 (4-Aminobenzamide)

COMPND    HMDB0246352
HETATM    1  N1  UNL     1       3.171   0.573  -0.090  1.00  0.00           N  
HETATM    2  C1  UNL     1       2.327  -0.567  -0.051  1.00  0.00           C  
HETATM    3  O1  UNL     1       2.784  -1.725  -0.202  1.00  0.00           O  
HETATM    4  C2  UNL     1       0.904  -0.333   0.173  1.00  0.00           C  
HETATM    5  C3  UNL     1       0.379   0.923   0.341  1.00  0.00           C  
HETATM    6  C4  UNL     1      -0.952   1.182   0.554  1.00  0.00           C  
HETATM    7  C5  UNL     1      -1.811   0.079   0.598  1.00  0.00           C  
HETATM    8  N2  UNL     1      -3.195   0.274   0.813  1.00  0.00           N  
HETATM    9  C6  UNL     1      -1.321  -1.193   0.433  1.00  0.00           C  
HETATM   10  C7  UNL     1       0.018  -1.402   0.223  1.00  0.00           C  
HETATM   11  H1  UNL     1       4.103   0.582   0.368  1.00  0.00           H  
HETATM   12  H2  UNL     1       2.830   1.413  -0.595  1.00  0.00           H  
HETATM   13  H3  UNL     1       1.039   1.787   0.309  1.00  0.00           H  
HETATM   14  H4  UNL     1      -1.363   2.175   0.686  1.00  0.00           H  
HETATM   15  H5  UNL     1      -3.587   0.282   1.768  1.00  0.00           H  
HETATM   16  H6  UNL     1      -3.812   0.409  -0.005  1.00  0.00           H  
HETATM   17  H7  UNL     1      -1.974  -2.078   0.463  1.00  0.00           H  
HETATM   18  H8  UNL     1       0.459  -2.381   0.088  1.00  0.00           H  
CONECT    1    2   11   12
CONECT    2    3    3    4
CONECT    4    5    5   10
CONECT    5    6   13
CONECT    6    7    7   14
CONECT    7    8    9
CONECT    8   15   16
CONECT    9   10   10   17
CONECT   10   18
END
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SMILES for HMDB0246352 (4-Aminobenzamide)

NC(=O)C1=CC=C(N)C=C1
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INCHI for HMDB0246352 (4-Aminobenzamide)

InChI=1S/C7H8N2O/c8-6-3-1-5(2-4-6)7(9)10/h1-4H,8H2,(H2,9,10)
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View in JSmolView NMR AssignmentsView Stereo Labels
Synonyms
ValueSource
Para-aminobenzamideMeSH
Chemical FormulaC7H8N2O
Average Molecular Weight136.154
Monoisotopic Molecular Weight136.063662886
IUPAC Name4-aminobenzamide
Traditional Name4-aminobenzamide
CAS Registry NumberNot Available
SMILES
NC(=O)C1=CC=C(N)C=C1
InChI Identifier
InChI=1S/C7H8N2O/c8-6-3-1-5(2-4-6)7(9)10/h1-4H,8H2,(H2,9,10)
InChI KeyQIKYZXDTTPVVAC-UHFFFAOYSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as aminobenzamides. These are organic compounds containing a benzamide moiety with an amine group attached to the benzene ring.
KingdomOrganic compounds
Super ClassBenzenoids
ClassBenzene and substituted derivatives
Sub ClassBenzoic acids and derivatives
Direct ParentAminobenzamides
Alternative Parents
Substituents
  • Aminobenzamide
  • Benzamide
  • Benzoyl
  • Aniline or substituted anilines
  • Amino acid or derivatives
  • Carboxamide group
  • Primary carboxylic acid amide
  • Carboxylic acid derivative
  • Amine
  • Organooxygen compound
  • Organonitrogen compound
  • 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
logP0.02ALOGPS
logP-0.005ChemAxon
logS-1.2ALOGPS
pKa (Strongest Acidic)15.33ChemAxon
pKa (Strongest Basic)3.38ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count2ChemAxon
Hydrogen Donor Count2ChemAxon
Polar Surface Area69.11 ŲChemAxon
Rotatable Bond Count1ChemAxon
Refractivity39.84 m³·mol⁻¹ChemAxon
Polarizability13.86 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]+132.91530932474
DeepCCS[M-H]-129.70730932474
DeepCCS[M-2H]-166.77730932474
DeepCCS[M+Na]+142.31530932474
AllCCS[M+H]+133.232859911
AllCCS[M+H-H2O]+128.832859911
AllCCS[M+NH4]+137.332859911
AllCCS[M+Na]+138.532859911
AllCCS[M-H]-126.732859911
AllCCS[M+Na-2H]-128.632859911
AllCCS[M+HCOO]-130.732859911

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
4-AminobenzamideNC(=O)C1=CC=C(N)C=C12809.9Standard polar33892256
4-AminobenzamideNC(=O)C1=CC=C(N)C=C11522.0Standard non polar33892256
4-AminobenzamideNC(=O)C1=CC=C(N)C=C11761.7Semi standard non polar33892256

Derivatized

Derivative Name / StructureSMILESKovats RI ValueColumn TypeReference
4-Aminobenzamide,1TMS,isomer #1C[Si](C)(C)NC(=O)C1=CC=C(N)C=C11792.7Semi standard non polar33892256
4-Aminobenzamide,1TMS,isomer #1C[Si](C)(C)NC(=O)C1=CC=C(N)C=C11820.5Standard non polar33892256
4-Aminobenzamide,1TMS,isomer #1C[Si](C)(C)NC(=O)C1=CC=C(N)C=C12396.8Standard polar33892256
4-Aminobenzamide,1TMS,isomer #2C[Si](C)(C)NC1=CC=C(C(N)=O)C=C11886.0Semi standard non polar33892256
4-Aminobenzamide,1TMS,isomer #2C[Si](C)(C)NC1=CC=C(C(N)=O)C=C11851.1Standard non polar33892256
4-Aminobenzamide,1TMS,isomer #2C[Si](C)(C)NC1=CC=C(C(N)=O)C=C12408.5Standard polar33892256
4-Aminobenzamide,2TMS,isomer #1C[Si](C)(C)NC(=O)C1=CC=C(N[Si](C)(C)C)C=C11993.2Semi standard non polar33892256
4-Aminobenzamide,2TMS,isomer #1C[Si](C)(C)NC(=O)C1=CC=C(N[Si](C)(C)C)C=C12038.6Standard non polar33892256
4-Aminobenzamide,2TMS,isomer #1C[Si](C)(C)NC(=O)C1=CC=C(N[Si](C)(C)C)C=C12037.8Standard polar33892256
4-Aminobenzamide,2TMS,isomer #2C[Si](C)(C)N(C(=O)C1=CC=C(N)C=C1)[Si](C)(C)C1908.8Semi standard non polar33892256
4-Aminobenzamide,2TMS,isomer #2C[Si](C)(C)N(C(=O)C1=CC=C(N)C=C1)[Si](C)(C)C1883.7Standard non polar33892256
4-Aminobenzamide,2TMS,isomer #2C[Si](C)(C)N(C(=O)C1=CC=C(N)C=C1)[Si](C)(C)C2302.8Standard polar33892256
4-Aminobenzamide,2TMS,isomer #3C[Si](C)(C)N(C1=CC=C(C(N)=O)C=C1)[Si](C)(C)C1941.0Semi standard non polar33892256
4-Aminobenzamide,2TMS,isomer #3C[Si](C)(C)N(C1=CC=C(C(N)=O)C=C1)[Si](C)(C)C1952.5Standard non polar33892256
4-Aminobenzamide,2TMS,isomer #3C[Si](C)(C)N(C1=CC=C(C(N)=O)C=C1)[Si](C)(C)C2280.8Standard polar33892256
4-Aminobenzamide,3TMS,isomer #1C[Si](C)(C)NC1=CC=C(C(=O)N([Si](C)(C)C)[Si](C)(C)C)C=C11972.9Semi standard non polar33892256
4-Aminobenzamide,3TMS,isomer #1C[Si](C)(C)NC1=CC=C(C(=O)N([Si](C)(C)C)[Si](C)(C)C)C=C12022.9Standard non polar33892256
4-Aminobenzamide,3TMS,isomer #1C[Si](C)(C)NC1=CC=C(C(=O)N([Si](C)(C)C)[Si](C)(C)C)C=C11966.3Standard polar33892256
4-Aminobenzamide,3TMS,isomer #2C[Si](C)(C)NC(=O)C1=CC=C(N([Si](C)(C)C)[Si](C)(C)C)C=C11996.1Semi standard non polar33892256
4-Aminobenzamide,3TMS,isomer #2C[Si](C)(C)NC(=O)C1=CC=C(N([Si](C)(C)C)[Si](C)(C)C)C=C12019.0Standard non polar33892256
4-Aminobenzamide,3TMS,isomer #2C[Si](C)(C)NC(=O)C1=CC=C(N([Si](C)(C)C)[Si](C)(C)C)C=C11956.0Standard polar33892256
4-Aminobenzamide,4TMS,isomer #1C[Si](C)(C)N(C(=O)C1=CC=C(N([Si](C)(C)C)[Si](C)(C)C)C=C1)[Si](C)(C)C2018.3Semi standard non polar33892256
4-Aminobenzamide,4TMS,isomer #1C[Si](C)(C)N(C(=O)C1=CC=C(N([Si](C)(C)C)[Si](C)(C)C)C=C1)[Si](C)(C)C2073.7Standard non polar33892256
4-Aminobenzamide,4TMS,isomer #1C[Si](C)(C)N(C(=O)C1=CC=C(N([Si](C)(C)C)[Si](C)(C)C)C=C1)[Si](C)(C)C1861.1Standard polar33892256
4-Aminobenzamide,1TBDMS,isomer #1CC(C)(C)[Si](C)(C)NC(=O)C1=CC=C(N)C=C12013.2Semi standard non polar33892256
4-Aminobenzamide,1TBDMS,isomer #1CC(C)(C)[Si](C)(C)NC(=O)C1=CC=C(N)C=C12005.8Standard non polar33892256
4-Aminobenzamide,1TBDMS,isomer #1CC(C)(C)[Si](C)(C)NC(=O)C1=CC=C(N)C=C12482.4Standard polar33892256
4-Aminobenzamide,1TBDMS,isomer #2CC(C)(C)[Si](C)(C)NC1=CC=C(C(N)=O)C=C12141.2Semi standard non polar33892256
4-Aminobenzamide,1TBDMS,isomer #2CC(C)(C)[Si](C)(C)NC1=CC=C(C(N)=O)C=C12067.2Standard non polar33892256
4-Aminobenzamide,1TBDMS,isomer #2CC(C)(C)[Si](C)(C)NC1=CC=C(C(N)=O)C=C12479.2Standard polar33892256
4-Aminobenzamide,2TBDMS,isomer #1CC(C)(C)[Si](C)(C)NC(=O)C1=CC=C(N[Si](C)(C)C(C)(C)C)C=C12477.4Semi standard non polar33892256
4-Aminobenzamide,2TBDMS,isomer #1CC(C)(C)[Si](C)(C)NC(=O)C1=CC=C(N[Si](C)(C)C(C)(C)C)C=C12388.9Standard non polar33892256
4-Aminobenzamide,2TBDMS,isomer #1CC(C)(C)[Si](C)(C)NC(=O)C1=CC=C(N[Si](C)(C)C(C)(C)C)C=C12251.7Standard polar33892256
4-Aminobenzamide,2TBDMS,isomer #2CC(C)(C)[Si](C)(C)N(C(=O)C1=CC=C(N)C=C1)[Si](C)(C)C(C)(C)C2304.1Semi standard non polar33892256
4-Aminobenzamide,2TBDMS,isomer #2CC(C)(C)[Si](C)(C)N(C(=O)C1=CC=C(N)C=C1)[Si](C)(C)C(C)(C)C2298.0Standard non polar33892256
4-Aminobenzamide,2TBDMS,isomer #2CC(C)(C)[Si](C)(C)N(C(=O)C1=CC=C(N)C=C1)[Si](C)(C)C(C)(C)C2371.1Standard polar33892256
4-Aminobenzamide,2TBDMS,isomer #3CC(C)(C)[Si](C)(C)N(C1=CC=C(C(N)=O)C=C1)[Si](C)(C)C(C)(C)C2406.6Semi standard non polar33892256
4-Aminobenzamide,2TBDMS,isomer #3CC(C)(C)[Si](C)(C)N(C1=CC=C(C(N)=O)C=C1)[Si](C)(C)C(C)(C)C2351.6Standard non polar33892256
4-Aminobenzamide,2TBDMS,isomer #3CC(C)(C)[Si](C)(C)N(C1=CC=C(C(N)=O)C=C1)[Si](C)(C)C(C)(C)C2354.0Standard polar33892256
4-Aminobenzamide,3TBDMS,isomer #1CC(C)(C)[Si](C)(C)NC1=CC=C(C(=O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C=C12745.4Semi standard non polar33892256
4-Aminobenzamide,3TBDMS,isomer #1CC(C)(C)[Si](C)(C)NC1=CC=C(C(=O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C=C12589.4Standard non polar33892256
4-Aminobenzamide,3TBDMS,isomer #1CC(C)(C)[Si](C)(C)NC1=CC=C(C(=O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C=C12313.5Standard polar33892256
4-Aminobenzamide,3TBDMS,isomer #2CC(C)(C)[Si](C)(C)NC(=O)C1=CC=C(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C=C12717.8Semi standard non polar33892256
4-Aminobenzamide,3TBDMS,isomer #2CC(C)(C)[Si](C)(C)NC(=O)C1=CC=C(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C=C12600.0Standard non polar33892256
4-Aminobenzamide,3TBDMS,isomer #2CC(C)(C)[Si](C)(C)NC(=O)C1=CC=C(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C=C12295.4Standard polar33892256
4-Aminobenzamide,4TBDMS,isomer #1CC(C)(C)[Si](C)(C)N(C(=O)C1=CC=C(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C=C1)[Si](C)(C)C(C)(C)C2927.1Semi standard non polar33892256
4-Aminobenzamide,4TBDMS,isomer #1CC(C)(C)[Si](C)(C)N(C(=O)C1=CC=C(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C=C1)[Si](C)(C)C(C)(C)C2833.4Standard non polar33892256
4-Aminobenzamide,4TBDMS,isomer #1CC(C)(C)[Si](C)(C)N(C(=O)C1=CC=C(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C=C1)[Si](C)(C)C(C)(C)C2303.5Standard polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted GC-MSPredicted GC-MS Spectrum - 4-Aminobenzamide GC-MS (Non-derivatized) - 70eV, Positivesplash10-00ri-5900000000-081d3f8d83e5013d35b92021-09-24Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 4-Aminobenzamide GC-MS (Non-derivatized) - 70eV, PositiveNot Available2021-10-12Wishart LabView Spectrum

MS/MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Experimental LC-MS/MSLC-MS/MS Spectrum - 4-Aminobenzamide 10V, Positive-QTOFsplash10-0079-0900000000-89d1c20861b4ac20203d2021-09-20HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - 4-Aminobenzamide 80V, Positive-QTOFsplash10-00dl-4900000000-cb1f9e16b1b77badf59d2021-09-20HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - 4-Aminobenzamide 55V, Positive-QTOFsplash10-00di-1900000000-b319f16a7fb078a2e7be2021-09-20HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - 4-Aminobenzamide 20V, Positive-QTOFsplash10-00di-0900000000-1dcbc2934de4fd3ebcae2021-09-20HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - 4-Aminobenzamide 40V, Positive-QTOFsplash10-00di-0900000000-6a495bfbee36ea14ebda2021-09-20HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - 4-Aminobenzamide 35V, Positive-QTOFsplash10-00di-1900000000-7860a92c83f60114c6832021-09-20HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - 4-Aminobenzamide 35V, Positive-QTOFsplash10-00di-1900000000-601a922f2262f48240482021-09-20HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - 4-Aminobenzamide 30V, Positive-QTOFsplash10-00di-0900000000-714fc980c9f3832e97722021-09-20HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - 4-Aminobenzamide 45V, Positive-QTOFsplash10-00di-1900000000-cd0cae52c501c7cf643f2021-09-20HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - 4-Aminobenzamide 55V, Positive-QTOFsplash10-00di-0900000000-fd0e8fa28ec7da0c62782021-09-20HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - 4-Aminobenzamide 90V, Positive-QTOFsplash10-00r6-9400000000-d7770b9ebb29c41525532021-09-20HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - 4-Aminobenzamide 35V, Positive-QTOFsplash10-00di-0900000000-8e5d17e82c87aaa3b33f2021-09-20HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - 4-Aminobenzamide 60V, Positive-QTOFsplash10-00di-3900000000-c9f71ad8e982562c9dfd2021-09-20HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - 4-Aminobenzamide 30V, Positive-QTOFsplash10-00di-1900000000-96603956089af0365c242021-09-20HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - 4-Aminobenzamide 15V, Positive-QTOFsplash10-00di-1900000000-e4005c0ccee5688604902021-09-20HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - 4-Aminobenzamide 90V, Positive-QTOFsplash10-0007-9100000000-61600bd3c1d07938a3a82021-09-20HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - 4-Aminobenzamide 60V, Positive-QTOFsplash10-00di-3900000000-218c196adc2d2f6eb16e2021-09-20HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - 4-Aminobenzamide 75V, Positive-QTOFsplash10-00dl-8900000000-6abd083e83d90b49093b2021-09-20HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - 4-Aminobenzamide 30V, Positive-QTOFsplash10-00di-1900000000-84ca4b275a5c2169c64b2021-09-20HMDB team, MONAView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 4-Aminobenzamide 10V, Negative-QTOFsplash10-000f-9800000000-8705e9810bdfb4e8abe22021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 4-Aminobenzamide 20V, Negative-QTOFsplash10-0006-9200000000-e8fbb26d5f6ca6da94982021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 4-Aminobenzamide 40V, Negative-QTOFsplash10-0006-9000000000-458935bd146123d8e4882021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 4-Aminobenzamide 10V, Positive-QTOFsplash10-0079-0900000000-cceced04cd50eb0ed9c12021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 4-Aminobenzamide 20V, Positive-QTOFsplash10-0006-9600000000-7381e43f5b71580c3cdf2021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 4-Aminobenzamide 40V, Positive-QTOFsplash10-00kf-9100000000-6906e320c145b59da6062021-10-12Wishart LabView Spectrum

NMR Spectra

Spectrum TypeDescriptionDeposition DateSourceView
Predicted 1D NMR13C NMR Spectrum (1D, 100 MHz, D2O, predicted)2021-10-13Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 100 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 NMR13C NMR Spectrum (1D, 1000 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 NMR1H 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 NMR13C NMR Spectrum (1D, 400 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 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 NMR1H NMR Spectrum (1D, 900 MHz, D2O, predicted)2021-10-13Wishart LabView Spectrum
Predicted 1D NMR13C 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 IDNot Available
Phenol Explorer Compound IDNot Available
FooDB IDNot Available
KNApSAcK IDNot Available
Chemspider ID68568
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem CompoundNot Available
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 ]