Hmdb loader

Showing metabocard for 2'-Aminoacetophenone (HMDB0032630)

Jump To Section:
IdentificationTaxonomyOntologyPhysical propertiesSpectraBiological propertiesConcentrationsLinksReferencesXML
Show more...Show more...Show more...Show more...
Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2012-09-11 17:50:52 UTC
Update Date2023-02-21 17:22:33 UTC
HMDB IDHMDB0032630
Secondary Accession Numbers
  • HMDB32630
Metabolite Identification
Common Name2'-Aminoacetophenone
Description2'-Aminoacetophenone, also known as O-acetylaniline or 1-acetyl-2-aminobenzene, belongs to the class of organic compounds known as alkyl-phenylketones. These are aromatic compounds containing a ketone substituted by one alkyl group, and a phenyl group. 2'-Aminoacetophenone exists as a solid, slightly soluble (in water), and an extremely weak acidic (essentially neutral) compound (based on its pKa). Within the cell, 2'-aminoacetophenone is primarily located in the cytoplasm. 2'-Aminoacetophenone is a sweet, foxy, and grape tasting compound that can be found in fruits and milk and milk products. This makes 2'-aminoacetophenone a potential biomarker for the consumption of these food products.
Structure
Thumb
MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0032630 (2'-Aminoacetophenone)

  Mrv0541 05061306362D          

 10 10  0  0  0  0            999 V2000
   -0.7145    2.0625    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
    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
   -0.7145    1.2375    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 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  3  2  2  0  0  0  0
  4  2  1  0  0  0  0
  5  3  1  0  0  0  0
  6  1  1  0  0  0  0
  7  4  2  0  0  0  0
  7  6  1  0  0  0  0
  8  5  2  0  0  0  0
  8  7  1  0  0  0  0
  9  8  1  0  0  0  0
 10  6  2  0  0  0  0
M  END
Download

3D MOL for HMDB0032630 (2'-Aminoacetophenone)

HMDB0032630
     RDKit          3D
2'-Aminoacetophenone
 19 19  0  0  0  0  0  0  0  0999 V2000
    2.7220   -0.4650    0.1142 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5856    0.4912    0.0583 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8305    1.7239    0.0609 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2242    0.0090    0.0021 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0406   -1.3462   -0.0005 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3644   -1.7758   -0.0554 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3934   -0.8581   -0.1064 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1355    0.4944   -0.1042 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8269    0.9127   -0.0498 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5346    2.3130   -0.0464 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8126   -0.9043    1.1511 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6864    0.0362   -0.1135 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5462   -1.3365   -0.5551 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7470   -2.0931    0.0389 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6320   -2.8196   -0.0601 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4285   -1.2146   -0.1493 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9208    1.2479   -0.1434 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6027    2.7866    0.8849 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2752    2.7983   -0.9263 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
  1 13  1  0
  5 14  1  0
  6 15  1  0
  7 16  1  0
  8 17  1  0
 10 18  1  0
 10 19  1  0
M  END
Download

3D SDF for HMDB0032630 (2'-Aminoacetophenone)

  Mrv0541 05061306362D          

 10 10  0  0  0  0            999 V2000
   -0.7145    2.0625    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
    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
   -0.7145    1.2375    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 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  3  2  2  0  0  0  0
  4  2  1  0  0  0  0
  5  3  1  0  0  0  0
  6  1  1  0  0  0  0
  7  4  2  0  0  0  0
  7  6  1  0  0  0  0
  8  5  2  0  0  0  0
  8  7  1  0  0  0  0
  9  8  1  0  0  0  0
 10  6  2  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0032630

> <DATABASE_NAME>
hmdb

> <SMILES>
CC(=O)C1=CC=CC=C1N

> <INCHI_IDENTIFIER>
InChI=1S/C8H9NO/c1-6(10)7-4-2-3-5-8(7)9/h2-5H,9H2,1H3

> <INCHI_KEY>
GTDQGKWDWVUKTI-UHFFFAOYSA-N

> <FORMULA>
C8H9NO

> <MOLECULAR_WEIGHT>
135.1632

> <EXACT_MASS>
135.068413915

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_AVERAGE_POLARIZABILITY>
14.383575507840265

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
1-(2-aminophenyl)ethan-1-one

> <ALOGPS_LOGP>
0.98

> <JCHEM_LOGP>
1.3519673806666668

> <ALOGPS_LOGS>
-1.70

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
16.257319766020704

> <JCHEM_PKA_STRONGEST_BASIC>
2.564505851071787

> <JCHEM_POLAR_SURFACE_AREA>
43.09

> <JCHEM_REFRACTIVITY>
41.16120000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.70e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
O-aminoacetophenone

> <JCHEM_VEBER_RULE>
0

$$$$
Download

3D-SDF for HMDB0032630 (2'-Aminoacetophenone)

HMDB0032630
     RDKit          3D
2'-Aminoacetophenone
 19 19  0  0  0  0  0  0  0  0999 V2000
    2.7220   -0.4650    0.1142 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5856    0.4912    0.0583 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8305    1.7239    0.0609 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2242    0.0090    0.0021 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0406   -1.3462   -0.0005 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3644   -1.7758   -0.0554 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3934   -0.8581   -0.1064 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1355    0.4944   -0.1042 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8269    0.9127   -0.0498 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5346    2.3130   -0.0464 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8126   -0.9043    1.1511 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6864    0.0362   -0.1135 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5462   -1.3365   -0.5551 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7470   -2.0931    0.0389 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6320   -2.8196   -0.0601 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4285   -1.2146   -0.1493 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9208    1.2479   -0.1434 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6027    2.7866    0.8849 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2752    2.7983   -0.9263 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
  1 13  1  0
  5 14  1  0
  6 15  1  0
  7 16  1  0
  8 17  1  0
 10 18  1  0
 10 19  1  0
M  END
Download

PDB for HMDB0032630 (2'-Aminoacetophenone)

HEADER    PROTEIN                                 06-MAY-13   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   06-MAY-13         0                                  
HETATM    1  C   UNK     0      -1.334   3.850   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       1.334  -0.770   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       2.667   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       2.667   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       0.000   1.540   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       1.334   2.310   0.000  0.00  0.00           C+0
HETATM    9  N   UNK     0       1.334   3.850   0.000  0.00  0.00           N+0
HETATM   10  O   UNK     0      -2.667   1.540   0.000  0.00  0.00           O+0
CONECT    1    6                                                            
CONECT    2    3    4                                                       
CONECT    3    2    5                                                       
CONECT    4    2    7                                                       
CONECT    5    3    8                                                       
CONECT    6    1    7   10                                                  
CONECT    7    4    6    8                                                  
CONECT    8    5    7    9                                                  
CONECT    9    8                                                            
CONECT   10    6                                                            
MASTER        0    0    0    0    0    0    0    0   10    0   20    0
END
Download

3D PDB for HMDB0032630 (2'-Aminoacetophenone)

COMPND    HMDB0032630
HETATM    1  C1  UNL     1       2.722  -0.465   0.114  1.00  0.00           C  
HETATM    2  C2  UNL     1       1.586   0.491   0.058  1.00  0.00           C  
HETATM    3  O1  UNL     1       1.831   1.724   0.061  1.00  0.00           O  
HETATM    4  C3  UNL     1       0.224   0.009   0.002  1.00  0.00           C  
HETATM    5  C4  UNL     1      -0.041  -1.346  -0.000  1.00  0.00           C  
HETATM    6  C5  UNL     1      -1.364  -1.776  -0.055  1.00  0.00           C  
HETATM    7  C6  UNL     1      -2.393  -0.858  -0.106  1.00  0.00           C  
HETATM    8  C7  UNL     1      -2.135   0.494  -0.104  1.00  0.00           C  
HETATM    9  C8  UNL     1      -0.827   0.913  -0.050  1.00  0.00           C  
HETATM   10  N1  UNL     1      -0.535   2.313  -0.046  1.00  0.00           N  
HETATM   11  H1  UNL     1       2.813  -0.904   1.151  1.00  0.00           H  
HETATM   12  H2  UNL     1       3.686   0.036  -0.113  1.00  0.00           H  
HETATM   13  H3  UNL     1       2.546  -1.336  -0.555  1.00  0.00           H  
HETATM   14  H4  UNL     1       0.747  -2.093   0.039  1.00  0.00           H  
HETATM   15  H5  UNL     1      -1.632  -2.820  -0.060  1.00  0.00           H  
HETATM   16  H6  UNL     1      -3.428  -1.215  -0.149  1.00  0.00           H  
HETATM   17  H7  UNL     1      -2.921   1.248  -0.143  1.00  0.00           H  
HETATM   18  H8  UNL     1      -0.603   2.787   0.885  1.00  0.00           H  
HETATM   19  H9  UNL     1      -0.275   2.798  -0.926  1.00  0.00           H  
CONECT    1    2   11   12   13
CONECT    2    3    3    4
CONECT    4    5    5    9
CONECT    5    6   14
CONECT    6    7    7   15
CONECT    7    8   16
CONECT    8    9    9   17
CONECT    9   10
CONECT   10   18   19
END
Download

SMILES for HMDB0032630 (2'-Aminoacetophenone)

CC(=O)C1=CC=CC=C1N
Download

INCHI for HMDB0032630 (2'-Aminoacetophenone)

InChI=1S/C8H9NO/c1-6(10)7-4-2-3-5-8(7)9/h2-5H,9H2,1H3
Download
View in JSmolView NMR AssignmentsView Stereo Labels
Synonyms
Chemical FormulaC8H9NO
Average Molecular Weight135.1632
Monoisotopic Molecular Weight135.068413915
IUPAC Name1-(2-aminophenyl)ethan-1-one
Traditional NameO-aminoacetophenone
CAS Registry Number551-93-9
SMILES
CC(=O)C1=CC=CC=C1N
InChI Identifier
InChI=1S/C8H9NO/c1-6(10)7-4-2-3-5-8(7)9/h2-5H,9H2,1H3
InChI KeyGTDQGKWDWVUKTI-UHFFFAOYSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as alkyl-phenylketones. These are aromatic compounds containing a ketone substituted by one alkyl group, and a phenyl group.
KingdomOrganic compounds
Super ClassOrganic oxygen compounds
ClassOrganooxygen compounds
Sub ClassCarbonyl compounds
Direct ParentAlkyl-phenylketones
Alternative Parents
Substituents
  • Alkyl-phenylketone
  • Acetophenone
  • Benzoyl
  • Aryl alkyl ketone
  • Aniline or substituted anilines
  • Benzenoid
  • Monocyclic benzene moiety
  • Vinylogous amide
  • Amine
  • Primary amine
  • Organonitrogen compound
  • Organic nitrogen compound
  • Hydrocarbon derivative
  • Organopnictogen compound
  • Organic oxide
  • Aromatic homomonocyclic compound
Molecular FrameworkAromatic homomonocyclic compounds
External DescriptorsNot Available
Ontology
Physiological effect
Organoleptic effect
Disposition
Biological locationRoute of exposureSource
ProcessNot Available
RoleNot Available
Physical Properties
StateLiquid
Experimental Molecular Properties
PropertyValueReference
Melting Point20 °CNot Available
Boiling Point85.00 to 90.00 °C. @ 0.50 mm HgThe Good Scents Company Information System
Water Solubility3555 mg/L @ 25 °C (est)The Good Scents Company Information System
LogP1.63Not Available
Experimental Chromatographic PropertiesNot Available
Predicted Molecular Properties
Predicted Chromatographic Properties
Spectra
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 IDFDB010574
KNApSAcK IDNot Available
Chemspider ID13859235
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound11086
PDB IDVNJ
ChEBI ID91110
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB IDNot Available
Good Scents IDrw1062161
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.. .