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Showing metabocard for 2-Aminobenzamide (HMDB0033947)

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Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2012-09-11 18:43:16 UTC
Update Date2023-02-21 17:23:48 UTC
HMDB IDHMDB0033947
Secondary Accession Numbers
  • HMDB33947
Metabolite Identification
Common Name2-Aminobenzamide
Description2-Aminobenzamide belongs to the class of organic compounds known as anthranilamides. These are aromatic compound containing a benzene carboxamide moiety that carries an amine group at the 2-position of the benzene ring. Based on a literature review very few articles have been published on 2-Aminobenzamide.
Structure
Data?1677000228
MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0033947 (2-Aminobenzamide)


  Mrv1652304272018442D          

 10 10  0  0  0  0            999 V2000
    0.8250    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4125   -0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4125    0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4125   -0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4125    0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8250    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8250    1.4290    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6500    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4125    2.1435    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6500    1.4290    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
  2  4  1  0  0  0  0
  3  5  2  0  0  0  0
  4  6  2  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  6  8  1  0  0  0  0
  7  9  2  0  0  0  0
  7 10  1  0  0  0  0
M  END
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3D MOL for HMDB0033947 (2-Aminobenzamide)

HMDB0033947
     RDKit          3D
2-Aminobenzamide
 18 18  0  0  0  0  0  0  0  0999 V2000
    2.7655   -0.8586   -0.0239 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.7908    0.1596    0.0262 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1788    1.3497    0.0981 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3648   -0.0789   -0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0726   -1.3846   -0.0791 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4357   -1.6421   -0.1059 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3337   -0.5738   -0.0522 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9103    0.7251    0.0263 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5590    0.9713    0.0523 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1114    2.3074    0.1332 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.7325   -1.6486   -0.7186 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5629   -0.8416    0.6530 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6614   -2.1872   -0.1189 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7735   -2.6703   -0.1681 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3934   -0.7652   -0.0725 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5891    1.5510    0.0679 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3960    2.6906   -0.6948 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2741    2.8961    0.9769 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
  8  9  2  0
  9 10  1  0
  9  4  1  0
  1 11  1  0
  1 12  1  0
  5 13  1  0
  6 14  1  0
  7 15  1  0
  8 16  1  0
 10 17  1  0
 10 18  1  0
M  END
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3D SDF for HMDB0033947 (2-Aminobenzamide)


  Mrv1652304272018442D          

 10 10  0  0  0  0            999 V2000
    0.8250    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4125   -0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4125    0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4125   -0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4125    0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8250    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8250    1.4290    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6500    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4125    2.1435    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6500    1.4290    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
  2  4  1  0  0  0  0
  3  5  2  0  0  0  0
  4  6  2  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  6  8  1  0  0  0  0
  7  9  2  0  0  0  0
  7 10  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0033947

> <DATABASE_NAME>
hmdb

> <SMILES>
NC1=CC=CC=C1C(O)=N

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

> <INCHI_KEY>
PXBFMLJZNCDSMP-UHFFFAOYSA-N

> <FORMULA>
C7H8N2O

> <MOLECULAR_WEIGHT>
136.1512

> <EXACT_MASS>
136.063662888

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
18

> <JCHEM_AVERAGE_POLARIZABILITY>
13.701934791196665

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-aminobenzamide

> <ALOGPS_LOGP>
-0.30

> <JCHEM_LOGP>
0.6449601563333334

> <ALOGPS_LOGS>
-1.89

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
14.959618112956406

> <JCHEM_PKA_STRONGEST_BASIC>
2.819450155260859

> <JCHEM_POLAR_SURFACE_AREA>
69.11

> <JCHEM_REFRACTIVITY>
39.836800000000004

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.74e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
benzamide, 2-amino-

> <JCHEM_VEBER_RULE>
0

$$$$
Download

3D-SDF for HMDB0033947 (2-Aminobenzamide)

HMDB0033947
     RDKit          3D
2-Aminobenzamide
 18 18  0  0  0  0  0  0  0  0999 V2000
    2.7655   -0.8586   -0.0239 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.7908    0.1596    0.0262 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1788    1.3497    0.0981 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3648   -0.0789   -0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0726   -1.3846   -0.0791 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4357   -1.6421   -0.1059 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3337   -0.5738   -0.0522 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9103    0.7251    0.0263 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5590    0.9713    0.0523 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1114    2.3074    0.1332 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.7325   -1.6486   -0.7186 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5629   -0.8416    0.6530 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6614   -2.1872   -0.1189 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7735   -2.6703   -0.1681 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3934   -0.7652   -0.0725 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5891    1.5510    0.0679 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3960    2.6906   -0.6948 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2741    2.8961    0.9769 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
  8  9  2  0
  9 10  1  0
  9  4  1  0
  1 11  1  0
  1 12  1  0
  5 13  1  0
  6 14  1  0
  7 15  1  0
  8 16  1  0
 10 17  1  0
 10 18  1  0
M  END
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PDB for HMDB0033947 (2-Aminobenzamide)

HEADER    PROTEIN                                 27-APR-20   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   27-APR-20         0                                  
HETATM    1  C   UNK     0       1.540   0.000   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       0.770  -1.334   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       0.770   1.334   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -0.770  -1.334   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -0.770   1.334   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -1.540   0.000   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -1.540   2.667   0.000  0.00  0.00           C+0
HETATM    8  N   UNK     0      -3.080   0.000   0.000  0.00  0.00           N+0
HETATM    9  N   UNK     0      -0.770   4.001   0.000  0.00  0.00           N+0
HETATM   10  O   UNK     0      -3.080   2.667   0.000  0.00  0.00           O+0
CONECT    1    2    3                                                       
CONECT    2    1    4                                                       
CONECT    3    1    5                                                       
CONECT    4    2    6                                                       
CONECT    5    3    6    7                                                  
CONECT    6    4    5    8                                                  
CONECT    7    5    9   10                                                  
CONECT    8    6                                                            
CONECT    9    7                                                            
CONECT   10    7                                                            
MASTER        0    0    0    0    0    0    0    0   10    0   20    0
END
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3D PDB for HMDB0033947 (2-Aminobenzamide)

COMPND    HMDB0033947
HETATM    1  N1  UNL     1       2.766  -0.859  -0.024  1.00  0.00           N  
HETATM    2  C1  UNL     1       1.791   0.160   0.026  1.00  0.00           C  
HETATM    3  O1  UNL     1       2.179   1.350   0.098  1.00  0.00           O  
HETATM    4  C2  UNL     1       0.365  -0.079  -0.000  1.00  0.00           C  
HETATM    5  C3  UNL     1      -0.073  -1.385  -0.079  1.00  0.00           C  
HETATM    6  C4  UNL     1      -1.436  -1.642  -0.106  1.00  0.00           C  
HETATM    7  C5  UNL     1      -2.334  -0.574  -0.052  1.00  0.00           C  
HETATM    8  C6  UNL     1      -1.910   0.725   0.026  1.00  0.00           C  
HETATM    9  C7  UNL     1      -0.559   0.971   0.052  1.00  0.00           C  
HETATM   10  N2  UNL     1      -0.111   2.307   0.133  1.00  0.00           N  
HETATM   11  H1  UNL     1       2.733  -1.649  -0.719  1.00  0.00           H  
HETATM   12  H2  UNL     1       3.563  -0.842   0.653  1.00  0.00           H  
HETATM   13  H3  UNL     1       0.661  -2.187  -0.119  1.00  0.00           H  
HETATM   14  H4  UNL     1      -1.773  -2.670  -0.168  1.00  0.00           H  
HETATM   15  H5  UNL     1      -3.393  -0.765  -0.073  1.00  0.00           H  
HETATM   16  H6  UNL     1      -2.589   1.551   0.068  1.00  0.00           H  
HETATM   17  H7  UNL     1       0.396   2.691  -0.695  1.00  0.00           H  
HETATM   18  H8  UNL     1      -0.274   2.896   0.977  1.00  0.00           H  
CONECT    1    2   11   12
CONECT    2    3    3    4
CONECT    4    5    5    9
CONECT    5    6   13
CONECT    6    7    7   14
CONECT    7    8   15
CONECT    8    9    9   16
CONECT    9   10
CONECT   10   17   18
END
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SMILES for HMDB0033947 (2-Aminobenzamide)

NC1=CC=CC=C1C(O)=N
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INCHI for HMDB0033947 (2-Aminobenzamide)

InChI=1S/C7H8N2O/c8-6-4-2-1-3-5(6)7(9)10/h1-4H,8H2,(H2,9,10)
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View in JSmolView NMR AssignmentsView Stereo Labels
Synonyms
ValueSource
2-amino-BenzamideanthranilamideChEMBL, HMDB
2-amino-BenzamideHMDB
2-CarbamoylanilineHMDB
2-Carbamoylaniline, anthranilimidic acidHMDB
AminobenzamideHMDB
AnthranilamideHMDB
Anthranilic acid amideHMDB
Anthranilimidic acidHMDB
Benzoic acid, 2-amino-, amideHMDB
O-amino-BenzamideHMDB
O-AminobenzamideHMDB
ortho-AminobenzamideMeSH, HMDB
2-Aminobenzene-1-carboximidateGenerator
2-AminobenzamideMeSH
Chemical FormulaC7H8N2O
Average Molecular Weight136.1512
Monoisotopic Molecular Weight136.063662888
IUPAC Name2-aminobenzamide
Traditional Namebenzamide, 2-amino-
CAS Registry Number88-68-6
SMILES
NC1=CC=CC=C1C(O)=N
InChI Identifier
InChI=1S/C7H8N2O/c8-6-4-2-1-3-5(6)7(9)10/h1-4H,8H2,(H2,9,10)
InChI KeyPXBFMLJZNCDSMP-UHFFFAOYSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as anthranilamides. These are aromatic compound containing a benzene carboxamide moiety that carries an amine group at the 2-position of the benzene ring.
KingdomOrganic compounds
Super ClassBenzenoids
ClassBenzene and substituted derivatives
Sub ClassBenzoic acids and derivatives
Direct ParentAnthranilamides
Alternative Parents
Substituents
  • Anthranilamide
  • Aminobenzamide
  • Aminobenzoic acid or derivatives
  • 2-aminobenzamide
  • Benzoyl
  • Aniline or substituted anilines
  • Vinylogous amide
  • 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 locationSource
ProcessNot Available
Role
Biological role
Physical Properties
StateSolid
Experimental Molecular Properties
PropertyValueReference
Melting Point109 - 111.5 °CNot Available
Boiling PointNot AvailableNot Available
Water Solubility2138 mg/L @ 25 °C (est)The Good Scents Company Information System
LogP0.35Not Available
Experimental Chromatographic PropertiesNot Available
Predicted Molecular Properties
PropertyValueSource
Water Solubility7.6 g/LALOGPS
logP-0.3ALOGPS
logP0.64ChemAxon
logS-1.9ALOGPS
pKa (Strongest Acidic)14.96ChemAxon
pKa (Strongest Basic)2.82ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count2ChemAxon
Hydrogen Donor Count2ChemAxon
Polar Surface Area69.11 ŲChemAxon
Rotatable Bond Count1ChemAxon
Refractivity39.84 m³·mol⁻¹ChemAxon
Polarizability13.7 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
DarkChem[M+H]+128.2831661259
DarkChem[M-H]-122.09831661259
DeepCCS[M+H]+130.05730932474
DeepCCS[M-H]-127.530932474
DeepCCS[M-2H]-163.57130932474
DeepCCS[M+Na]+138.49630932474
AllCCS[M+H]+129.632859911
AllCCS[M+H-H2O]+125.032859911
AllCCS[M+NH4]+134.032859911
AllCCS[M+Na]+135.232859911
AllCCS[M-H]-125.432859911
AllCCS[M+Na-2H]-127.132859911
AllCCS[M+HCOO]-129.032859911

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
2-AminobenzamideNC(=O)C1=CC=CC=C1N2821.1Standard polar33892256
2-AminobenzamideNC(=O)C1=CC=CC=C1N1464.2Standard non polar33892256
2-AminobenzamideNC(=O)C1=CC=CC=C1N1577.5Semi standard non polar33892256

Derivatized

Derivative Name / StructureSMILESKovats RI ValueColumn TypeReference
2-Aminobenzamide,1TMS,isomer #1C[Si](C)(C)NC(=O)C1=CC=CC=C1N1610.3Semi standard non polar33892256
2-Aminobenzamide,1TMS,isomer #1C[Si](C)(C)NC(=O)C1=CC=CC=C1N1676.0Standard non polar33892256
2-Aminobenzamide,1TMS,isomer #2C[Si](C)(C)NC1=CC=CC=C1C(N)=O1662.0Semi standard non polar33892256
2-Aminobenzamide,1TMS,isomer #2C[Si](C)(C)NC1=CC=CC=C1C(N)=O1622.0Standard non polar33892256
2-Aminobenzamide,2TMS,isomer #1C[Si](C)(C)NC(=O)C1=CC=CC=C1N[Si](C)(C)C1670.6Semi standard non polar33892256
2-Aminobenzamide,2TMS,isomer #1C[Si](C)(C)NC(=O)C1=CC=CC=C1N[Si](C)(C)C1825.1Standard non polar33892256
2-Aminobenzamide,2TMS,isomer #2C[Si](C)(C)N(C(=O)C1=CC=CC=C1N)[Si](C)(C)C1705.0Semi standard non polar33892256
2-Aminobenzamide,2TMS,isomer #2C[Si](C)(C)N(C(=O)C1=CC=CC=C1N)[Si](C)(C)C1735.5Standard non polar33892256
2-Aminobenzamide,2TMS,isomer #3C[Si](C)(C)N(C1=CC=CC=C1C(N)=O)[Si](C)(C)C1707.9Semi standard non polar33892256
2-Aminobenzamide,2TMS,isomer #3C[Si](C)(C)N(C1=CC=CC=C1C(N)=O)[Si](C)(C)C1779.4Standard non polar33892256
2-Aminobenzamide,3TMS,isomer #1C[Si](C)(C)NC1=CC=CC=C1C(=O)N([Si](C)(C)C)[Si](C)(C)C1799.2Semi standard non polar33892256
2-Aminobenzamide,3TMS,isomer #1C[Si](C)(C)NC1=CC=CC=C1C(=O)N([Si](C)(C)C)[Si](C)(C)C1818.2Standard non polar33892256
2-Aminobenzamide,3TMS,isomer #2C[Si](C)(C)NC(=O)C1=CC=CC=C1N([Si](C)(C)C)[Si](C)(C)C1729.5Semi standard non polar33892256
2-Aminobenzamide,3TMS,isomer #2C[Si](C)(C)NC(=O)C1=CC=CC=C1N([Si](C)(C)C)[Si](C)(C)C1881.1Standard non polar33892256
2-Aminobenzamide,4TMS,isomer #1C[Si](C)(C)N(C(=O)C1=CC=CC=C1N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C1791.4Semi standard non polar33892256
2-Aminobenzamide,4TMS,isomer #1C[Si](C)(C)N(C(=O)C1=CC=CC=C1N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C1942.3Standard non polar33892256
2-Aminobenzamide,1TBDMS,isomer #1CC(C)(C)[Si](C)(C)NC(=O)C1=CC=CC=C1N1884.0Semi standard non polar33892256
2-Aminobenzamide,1TBDMS,isomer #1CC(C)(C)[Si](C)(C)NC(=O)C1=CC=CC=C1N1841.1Standard non polar33892256
2-Aminobenzamide,1TBDMS,isomer #2CC(C)(C)[Si](C)(C)NC1=CC=CC=C1C(N)=O1907.9Semi standard non polar33892256
2-Aminobenzamide,1TBDMS,isomer #2CC(C)(C)[Si](C)(C)NC1=CC=CC=C1C(N)=O1833.0Standard non polar33892256
2-Aminobenzamide,2TBDMS,isomer #1CC(C)(C)[Si](C)(C)NC(=O)C1=CC=CC=C1N[Si](C)(C)C(C)(C)C2118.8Semi standard non polar33892256
2-Aminobenzamide,2TBDMS,isomer #1CC(C)(C)[Si](C)(C)NC(=O)C1=CC=CC=C1N[Si](C)(C)C(C)(C)C2206.0Standard non polar33892256
2-Aminobenzamide,2TBDMS,isomer #2CC(C)(C)[Si](C)(C)N(C(=O)C1=CC=CC=C1N)[Si](C)(C)C(C)(C)C2159.2Semi standard non polar33892256
2-Aminobenzamide,2TBDMS,isomer #2CC(C)(C)[Si](C)(C)N(C(=O)C1=CC=CC=C1N)[Si](C)(C)C(C)(C)C2111.6Standard non polar33892256
2-Aminobenzamide,2TBDMS,isomer #3CC(C)(C)[Si](C)(C)N(C1=CC=CC=C1C(N)=O)[Si](C)(C)C(C)(C)C2156.5Semi standard non polar33892256
2-Aminobenzamide,2TBDMS,isomer #3CC(C)(C)[Si](C)(C)N(C1=CC=CC=C1C(N)=O)[Si](C)(C)C(C)(C)C2159.7Standard non polar33892256
2-Aminobenzamide,3TBDMS,isomer #1CC(C)(C)[Si](C)(C)NC1=CC=CC=C1C(=O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C2425.4Semi standard non polar33892256
2-Aminobenzamide,3TBDMS,isomer #1CC(C)(C)[Si](C)(C)NC1=CC=CC=C1C(=O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C2406.2Standard non polar33892256
2-Aminobenzamide,3TBDMS,isomer #2CC(C)(C)[Si](C)(C)NC(=O)C1=CC=CC=C1N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C2378.1Semi standard non polar33892256
2-Aminobenzamide,3TBDMS,isomer #2CC(C)(C)[Si](C)(C)NC(=O)C1=CC=CC=C1N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C2437.4Standard non polar33892256
2-Aminobenzamide,4TBDMS,isomer #1CC(C)(C)[Si](C)(C)N(C(=O)C1=CC=CC=C1N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C2625.0Semi standard non polar33892256
2-Aminobenzamide,4TBDMS,isomer #1CC(C)(C)[Si](C)(C)N(C(=O)C1=CC=CC=C1N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C2675.5Standard non polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted GC-MSPredicted GC-MS Spectrum - 2-Aminobenzamide GC-MS (Non-derivatized) - 70eV, Positivesplash10-00ri-6900000000-7fd460f6fbd50a17a79a2017-09-01Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 2-Aminobenzamide GC-MS (Non-derivatized) - 70eV, PositiveNot Available2021-10-12Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 2-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 - 2-Aminobenzamide QqQ 8V, positive-QTOFsplash10-00di-0900000000-f318efb60aadad2062d02020-07-22HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - 2-Aminobenzamide QqQ 9V, positive-QTOFsplash10-00di-1900000000-58a5c074150061993d562020-07-22HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - 2-Aminobenzamide QqQ 10V, positive-QTOFsplash10-00di-2900000000-f26b10141fe6fcf6d4792020-07-22HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - 2-Aminobenzamide QqQ 11V, positive-QTOFsplash10-00di-4900000000-708861f3d339fd06ee472020-07-22HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - 2-Aminobenzamide QqQ 12V, positive-QTOFsplash10-00dl-8900000000-9eab0fafa0578c0e42762020-07-22HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - 2-Aminobenzamide QqQ 13V, positive-QTOFsplash10-006x-9500000000-9e10cdb12801faf6d4502020-07-22HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - 2-Aminobenzamide QqQ 14V, positive-QTOFsplash10-0006-9300000000-ed5f59e7f7af342812c42020-07-22HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - 2-Aminobenzamide QqQ 15V, positive-QTOFsplash10-0006-9200000000-fdaabfff8a33ae1e8ef42020-07-22HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - 2-Aminobenzamide QqQ 16V, positive-QTOFsplash10-0006-9100000000-7ffbd75b2404aeadfa402020-07-22HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - 2-Aminobenzamide QqQ 17V, positive-QTOFsplash10-01ox-9100000000-5a48a6d92c9656019a732020-07-22HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - 2-Aminobenzamide QqQ 18V, positive-QTOFsplash10-01ox-9000000000-0df19171543832ba220e2020-07-22HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - 2-Aminobenzamide QqQ 19V, positive-QTOFsplash10-03dl-9000000000-0d8263e9e91e8dea149b2020-07-22HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - 2-Aminobenzamide QqQ 20V, positive-QTOFsplash10-03dl-9000000000-d3d4648b285f5123f1e92020-07-22HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - 2-Aminobenzamide QqQ 2V, positive-QTOFsplash10-000i-0900000000-4b5ca613a9de8a704c342020-07-22HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - 2-Aminobenzamide QqQ 3V, positive-QTOFsplash10-000i-0900000000-07b3679f43301bc9d6802020-07-22HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - 2-Aminobenzamide QqQ 4V, positive-QTOFsplash10-000i-0900000000-969ab3101013136277f42020-07-22HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - 2-Aminobenzamide QqQ 5V, positive-QTOFsplash10-000i-0900000000-92ff5221f65f94bff4b02020-07-22HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - 2-Aminobenzamide QqQ 6V, positive-QTOFsplash10-00dr-0900000000-c4a56db5d1a08b6e3cb12020-07-22HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - 2-Aminobenzamide QqQ 7V, positive-QTOFsplash10-00di-0900000000-ee069ffbb280028df4792020-07-22HMDB team, MONAView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-Aminobenzamide 10V, Positive-QTOFsplash10-0079-0900000000-432d94f266b96ff61f092015-04-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-Aminobenzamide 20V, Positive-QTOFsplash10-00di-3900000000-72828912accbdb31c8592015-04-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-Aminobenzamide 40V, Positive-QTOFsplash10-0umi-9300000000-f8951f5a2c760727b2292015-04-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-Aminobenzamide 10V, Negative-QTOFsplash10-000i-2900000000-5000aed13c0cb97f91702015-04-25Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-Aminobenzamide 20V, Negative-QTOFsplash10-000f-9600000000-fbb84ee0917c1819bff42015-04-25Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-Aminobenzamide 40V, Negative-QTOFsplash10-0006-9000000000-3f325f8b15df0f6406fa2015-04-25Wishart LabView Spectrum

NMR Spectra

Spectrum TypeDescriptionDeposition DateSourceView
Predicted 1D NMR1H NMR Spectrum (1D, 100 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 100 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, 1000 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, 200 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, 300 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, 400 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, 500 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, 600 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, 700 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, 800 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 900 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 900 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum

IR Spectra

Spectrum TypeDescriptionDeposition DateSourceView
Predicted IR SpectrumIR Ion Spectrum (Predicted IRIS Spectrum, Adduct: [M-H]-)2023-02-04FELIX labView Spectrum
Predicted IR SpectrumIR Ion Spectrum (Predicted IRIS Spectrum, Adduct: [M+H]+)2023-02-04FELIX labView Spectrum
Predicted IR SpectrumIR Ion Spectrum (Predicted IRIS Spectrum, Adduct: [M+Na]+)2023-02-04FELIX labView Spectrum
Biological Properties
Cellular Locations
  • Cytoplasm
  • Extracellular
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 IDFDB012155
KNApSAcK IDC00055074
Chemspider ID10298355
KEGG Compound IDC17512
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound6942
PDB ID2AE
ChEBI IDNot Available
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB IDNot Available
Good Scents IDrw1220261
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Not Available
General References
  1. (). Yannai, Shmuel. (2004) Dictionary of food compounds with CD-ROM: Additives, flavors, and ingredients. Boca Raton: Chapman & Hall/CRC.. .