Hmdb loader

Showing metabocard for Aminorex (HMDB0248332)

Jump To Section:
IdentificationTaxonomyOntologyPhysical propertiesSpectraBiological propertiesConcentrationsLinksReferencesXML
Show more...Show more...Show more...
Record Information
Version5.0
StatusDetected but not Quantified
Creation Date2021-09-11 01:36:32 UTC
Update Date2022-09-22 17:44:21 UTC
HMDB IDHMDB0248332
Secondary Accession NumbersNone
Metabolite Identification
Common NameAminorex
DescriptionAminorex, also known as apiquel or aminoxafen, belongs to the class of organic compounds known as benzene and substituted derivatives. These are aromatic compounds containing one monocyclic ring system consisting of benzene. Based on a literature review a significant number of articles have been published on Aminorex. This compound has been identified in human blood as reported by (PMID: 31557052 ). Aminorex is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically Aminorex 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
Thumb
MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0248332 (Aminorex)

1490
  Mrv0541 02231215312D          

 12 13  0  0  1  0            999 V2000
    2.3888    0.5203    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4687    1.3049    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1587    1.9724    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.0562    0.0354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7236    0.5203    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0562   -0.7896    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7707   -1.2021    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3417   -1.2021    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6437    1.3049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7707   -2.0272    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3417   -2.0272    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0562   -2.4397    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  4  1  0  0  0  0
  1  9  1  0  0  0  0
  2  5  1  0  0  0  0
  2  9  2  0  0  0  0
  3  9  1  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  6  7  2  0  0  0  0
  6  8  1  0  0  0  0
  7 10  1  0  0  0  0
  8 11  2  0  0  0  0
 10 12  2  0  0  0  0
 11 12  1  0  0  0  0
M  END
Download

3D MOL for HMDB0248332 (Aminorex)

HMDB0248332
     RDKit          3D
Aminorex
 22 23  0  0  0  0  0  0  0  0999 V2000
    3.7783    1.0809    0.0710 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.6641    0.2299   -0.1406 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5669   -1.0010    0.2320 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3069   -1.5736   -0.1391 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6260   -0.5010   -0.9159 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7030   -0.1177   -0.3410 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9003   -0.4046   -0.9616 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1118   -0.0539   -0.4364 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1611    0.6148    0.7626 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9885    0.9212    1.4161 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7892    0.5570    0.8654 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4969    0.6165   -0.7943 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3737    1.4318   -0.6893 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9986    1.3603    1.0488 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5193   -2.4369   -0.8092 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7565   -1.8579    0.7654 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5298   -0.7749   -1.9849 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8555   -0.9331   -1.9086 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0566   -0.2818   -0.9288 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1409    0.8908    1.1736 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0597    1.4455    2.3532 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1499    0.7874    1.3618 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
  5 12  1  0
 12  2  1  0
 11  6  1  0
  1 13  1  0
  1 14  1  0
  4 15  1  0
  4 16  1  0
  5 17  1  0
  7 18  1  0
  8 19  1  0
  9 20  1  0
 10 21  1  0
 11 22  1  0
M  END
Download

3D SDF for HMDB0248332 (Aminorex)

1490
  Mrv0541 02231215312D          

 12 13  0  0  1  0            999 V2000
    2.3888    0.5203    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4687    1.3049    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1587    1.9724    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.0562    0.0354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7236    0.5203    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0562   -0.7896    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7707   -1.2021    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3417   -1.2021    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6437    1.3049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7707   -2.0272    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3417   -2.0272    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0562   -2.4397    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  4  1  0  0  0  0
  1  9  1  0  0  0  0
  2  5  1  0  0  0  0
  2  9  2  0  0  0  0
  3  9  1  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  6  7  2  0  0  0  0
  6  8  1  0  0  0  0
  7 10  1  0  0  0  0
  8 11  2  0  0  0  0
 10 12  2  0  0  0  0
 11 12  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0248332

> <DATABASE_NAME>
hmdb

> <SMILES>
NC1=NCC(O1)C1=CC=CC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C9H10N2O/c10-9-11-6-8(12-9)7-4-2-1-3-5-7/h1-5,8H,6H2,(H2,10,11)

> <INCHI_KEY>
SYAKTDIEAPMBAL-UHFFFAOYSA-N

> <FORMULA>
C9H10N2O

> <MOLECULAR_WEIGHT>
162.1885

> <EXACT_MASS>
162.079312952

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_AVERAGE_POLARIZABILITY>
16.97139341763501

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
5-phenyl-4,5-dihydro-1,3-oxazol-2-amine

> <ALOGPS_LOGP>
1.16

> <JCHEM_LOGP>
1.462155631

> <ALOGPS_LOGS>
-2.31

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_ACIDIC>
19.475702892408744

> <JCHEM_PKA_STRONGEST_BASIC>
7.493234967205886

> <JCHEM_POLAR_SURFACE_AREA>
47.61

> <JCHEM_REFRACTIVITY>
45.74810000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
7.92e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
aminorex

> <JCHEM_VEBER_RULE>
0

$$$$
Download

3D-SDF for HMDB0248332 (Aminorex)

HMDB0248332
     RDKit          3D
Aminorex
 22 23  0  0  0  0  0  0  0  0999 V2000
    3.7783    1.0809    0.0710 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.6641    0.2299   -0.1406 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5669   -1.0010    0.2320 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3069   -1.5736   -0.1391 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6260   -0.5010   -0.9159 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7030   -0.1177   -0.3410 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9003   -0.4046   -0.9616 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1118   -0.0539   -0.4364 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1611    0.6148    0.7626 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9885    0.9212    1.4161 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7892    0.5570    0.8654 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4969    0.6165   -0.7943 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3737    1.4318   -0.6893 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9986    1.3603    1.0488 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5193   -2.4369   -0.8092 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7565   -1.8579    0.7654 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5298   -0.7749   -1.9849 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8555   -0.9331   -1.9086 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0566   -0.2818   -0.9288 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1409    0.8908    1.1736 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0597    1.4455    2.3532 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1499    0.7874    1.3618 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
  5 12  1  0
 12  2  1  0
 11  6  1  0
  1 13  1  0
  1 14  1  0
  4 15  1  0
  4 16  1  0
  5 17  1  0
  7 18  1  0
  8 19  1  0
  9 20  1  0
 10 21  1  0
 11 22  1  0
M  END
Download

PDB for HMDB0248332 (Aminorex)

HEADER    PROTEIN                                 23-FEB-12   NONE
TITLE     NULL                                                        
COMPND    MOLECULE: 1490                                              
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   23-FEB-12         0                                  
HETATM    1  O   UNK     0       4.459   0.971   0.000  0.00  0.00           O+0
HETATM    2  N   UNK     0       6.475   2.436   0.000  0.00  0.00           N+0
HETATM    3  N   UNK     0       4.030   3.682   0.000  0.00  0.00           N+0
HETATM    4  C   UNK     0       5.705   0.066   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       6.951   0.971   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       5.705  -1.474   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       7.039  -2.244   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       4.371  -2.244   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       4.935   2.436   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       7.039  -3.784   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       4.371  -3.784   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       5.705  -4.554   0.000  0.00  0.00           C+0
CONECT    1    4    9                                                       
CONECT    2    5    9                                                       
CONECT    3    9                                                            
CONECT    4    1    5    6                                                  
CONECT    5    2    4                                                       
CONECT    6    4    7    8                                                  
CONECT    7    6   10                                                       
CONECT    8    6   11                                                       
CONECT    9    1    2    3                                                  
CONECT   10    7   12                                                       
CONECT   11    8   12                                                       
CONECT   12   10   11                                                       
MASTER        0    0    0    0    0    0    0    0   12    0   26    0
END
Download

3D PDB for HMDB0248332 (Aminorex)

COMPND    HMDB0248332
HETATM    1  N1  UNL     1       3.778   1.081   0.071  1.00  0.00           N  
HETATM    2  C1  UNL     1       2.664   0.230  -0.141  1.00  0.00           C  
HETATM    3  N2  UNL     1       2.567  -1.001   0.232  1.00  0.00           N  
HETATM    4  C2  UNL     1       1.307  -1.574  -0.139  1.00  0.00           C  
HETATM    5  C3  UNL     1       0.626  -0.501  -0.916  1.00  0.00           C  
HETATM    6  C4  UNL     1      -0.703  -0.118  -0.341  1.00  0.00           C  
HETATM    7  C5  UNL     1      -1.900  -0.405  -0.962  1.00  0.00           C  
HETATM    8  C6  UNL     1      -3.112  -0.054  -0.436  1.00  0.00           C  
HETATM    9  C7  UNL     1      -3.161   0.615   0.763  1.00  0.00           C  
HETATM   10  C8  UNL     1      -1.988   0.921   1.416  1.00  0.00           C  
HETATM   11  C9  UNL     1      -0.789   0.557   0.865  1.00  0.00           C  
HETATM   12  O1  UNL     1       1.497   0.616  -0.794  1.00  0.00           O  
HETATM   13  H1  UNL     1       4.374   1.432  -0.689  1.00  0.00           H  
HETATM   14  H2  UNL     1       3.999   1.360   1.049  1.00  0.00           H  
HETATM   15  H3  UNL     1       1.519  -2.437  -0.809  1.00  0.00           H  
HETATM   16  H4  UNL     1       0.756  -1.858   0.765  1.00  0.00           H  
HETATM   17  H5  UNL     1       0.530  -0.775  -1.985  1.00  0.00           H  
HETATM   18  H6  UNL     1      -1.856  -0.933  -1.909  1.00  0.00           H  
HETATM   19  H7  UNL     1      -4.057  -0.282  -0.929  1.00  0.00           H  
HETATM   20  H8  UNL     1      -4.141   0.891   1.174  1.00  0.00           H  
HETATM   21  H9  UNL     1      -2.060   1.445   2.353  1.00  0.00           H  
HETATM   22  H10 UNL     1       0.150   0.787   1.362  1.00  0.00           H  
CONECT    1    2   13   14
CONECT    2    3    3   12
CONECT    3    4
CONECT    4    5   15   16
CONECT    5    6   12   17
CONECT    6    7    7   11
CONECT    7    8   18
CONECT    8    9    9   19
CONECT    9   10   20
CONECT   10   11   11   21
CONECT   11   22
END
Download

SMILES for HMDB0248332 (Aminorex)

NC1=NCC(O1)C1=CC=CC=C1
Download

INCHI for HMDB0248332 (Aminorex)

InChI=1S/C9H10N2O/c10-9-11-6-8(12-9)7-4-2-1-3-5-7/h1-5,8H,6H2,(H2,10,11)
Download
View in JSmolView Stereo Labels
Synonyms
ValueSource
ApiquelKegg
AminoxafenHMDB
MenocilHMDB
AminoxaphenHMDB
Chemical FormulaC9H10N2O
Average Molecular Weight162.1885
Monoisotopic Molecular Weight162.079312952
IUPAC Name5-phenyl-4,5-dihydro-1,3-oxazol-2-amine
Traditional Nameaminorex
CAS Registry NumberNot Available
SMILES
NC1=NCC(O1)C1=CC=CC=C1
InChI Identifier
InChI=1S/C9H10N2O/c10-9-11-6-8(12-9)7-4-2-1-3-5-7/h1-5,8H,6H2,(H2,10,11)
InChI KeySYAKTDIEAPMBAL-UHFFFAOYSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as benzene and substituted derivatives. These are aromatic compounds containing one monocyclic ring system consisting of benzene.
KingdomOrganic compounds
Super ClassBenzenoids
ClassBenzene and substituted derivatives
Sub ClassNot Available
Direct ParentBenzene and substituted derivatives
Alternative Parents
Substituents
  • Monocyclic benzene moiety
  • Oxazoline
  • Isourea
  • Carboximidamide
  • Oxacycle
  • Azacycle
  • Organoheterocyclic compound
  • Organic 1,3-dipolar compound
  • Propargyl-type 1,3-dipolar organic compound
  • Organic nitrogen compound
  • Hydrocarbon derivative
  • Organopnictogen compound
  • Organooxygen compound
  • Organonitrogen compound
  • Organic oxygen compound
  • Aromatic heteromonocyclic compound
Molecular FrameworkAromatic heteromonocyclic compounds
External DescriptorsNot Available
Ontology
Physiological effectNot Available
Disposition
Biological locationSource
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
Predicted Chromatographic Properties
Spectra
Biological Properties
Cellular LocationsNot Available
Biospecimen Locations
  • Blood
  • Urine
Tissue LocationsNot Available
Pathways
Normal Concentrations
BiospecimenStatusValueAgeSexConditionReferenceDetails
BloodDetected but not QuantifiedNot QuantifiedNot SpecifiedNot SpecifiedNormal details
Abnormal Concentrations
BiospecimenStatusValueAgeSexConditionReferenceDetails
UrineDetected but not QuantifiedNot QuantifiedNot SpecifiedNot SpecifiedCancer patients undergoing total body irradiation details
Associated Disorders and Diseases
Disease ReferencesNone
Associated OMIM IDsNone
DrugBank IDDB01490
Phenol Explorer Compound IDNot Available
FooDB IDNot Available
KNApSAcK IDNot Available
Chemspider ID15767
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkAminorex
METLIN IDNot Available
PubChem Compound16630
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 ]