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Showing metabocard for 1-Benzazepine (HMDB0244865)

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Record Information
Version5.0
StatusDetected but not Quantified
Creation Date2021-09-10 21:59:38 UTC
Update Date2021-09-26 22:52:56 UTC
HMDB IDHMDB0244865
Secondary Accession NumbersNone
Metabolite Identification
Common Name1-Benzazepine
Description1-Benzazepine belongs to the class of organic compounds known as benzazepines. These are organic compounds containing a benzene ring fused to an azepine ring (unsaturated seven-membered heterocycle with one nitrogen atom replacing a carbon atom). Based on a literature review a significant number of articles have been published on 1-Benzazepine. This compound has been identified in human blood as reported by (PMID: 31557052 ). 1-benzazepine is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically 1-Benzazepine 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 HMDB0244865 (1-Benzazepine)

  Mrv1652309102123592D          

 11 12  0  0  0  0            999 V2000
   -0.8374   -0.4033    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8374   -1.2283    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1230   -1.6408    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5915   -1.2283    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5915   -0.4033    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1230    0.0092    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2365    0.1111    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0408   -0.0725    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3988   -0.8158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0408   -1.5591    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2365   -1.7427    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
  5  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
  4 11  1  0  0  0  0
M  END
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3D MOL for HMDB0244865 (1-Benzazepine)

HMDB0244865
     RDKit          3D
1-Benzazepine
 20 21  0  0  0  0  0  0  0  0999 V2000
   -2.7356    0.2254    0.1665 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2908   -0.9970   -0.0977 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9427   -1.4195   -0.3805 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.2818   -0.7001   -0.1909 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3961   -1.5061   -0.2938 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6611   -0.9810   -0.1390 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7380    0.3753    0.1202 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6245    1.1823    0.2233 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3645    0.6537    0.0681 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7106    1.6420    0.2071 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0228    1.4850    0.2510 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8173    0.3104    0.3534 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9952   -1.8094   -0.1129 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8092   -2.3783   -0.7798 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3178   -2.5640   -0.4967 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5527   -1.6034   -0.2171 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7302    0.8012    0.2442 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6939    2.2421    0.4262 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4001    2.6711    0.2883 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6364    2.3701    0.3600 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  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
 10 11  2  0
 11  1  1  0
  9  4  1  0
  1 12  1  0
  2 13  1  0
  3 14  1  0
  5 15  1  0
  6 16  1  0
  7 17  1  0
  8 18  1  0
 10 19  1  0
 11 20  1  0
M  END
Download

3D SDF for HMDB0244865 (1-Benzazepine)

  Mrv1652309102123592D          

 11 12  0  0  0  0            999 V2000
   -0.8374   -0.4033    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8374   -1.2283    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1230   -1.6408    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5915   -1.2283    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5915   -0.4033    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1230    0.0092    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2365    0.1111    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0408   -0.0725    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3988   -0.8158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0408   -1.5591    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2365   -1.7427    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
  5  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
  4 11  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0244865

> <DATABASE_NAME>
hmdb

> <SMILES>
N1C=CC=CC2=CC=CC=C12

> <INCHI_IDENTIFIER>
InChI=1S/C10H9N/c1-2-7-10-9(5-1)6-3-4-8-11-10/h1-8,11H

> <INCHI_KEY>
DQFQCHIDRBIESA-UHFFFAOYSA-N

> <FORMULA>
C10H9N

> <MOLECULAR_WEIGHT>
143.189

> <EXACT_MASS>
143.073499294

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_ATOM_COUNT>
20

> <JCHEM_AVERAGE_POLARIZABILITY>
15.912534390950691

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
1H-1-benzazepine

> <ALOGPS_LOGP>
2.26

> <JCHEM_LOGP>
2.107807168

> <ALOGPS_LOGS>
-2.12

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
1.0272093451841366

> <JCHEM_POLAR_SURFACE_AREA>
12.03

> <JCHEM_REFRACTIVITY>
49.9731

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.09e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
benzazepine

> <JCHEM_VEBER_RULE>
1

$$$$
Download

3D-SDF for HMDB0244865 (1-Benzazepine)

HMDB0244865
     RDKit          3D
1-Benzazepine
 20 21  0  0  0  0  0  0  0  0999 V2000
   -2.7356    0.2254    0.1665 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2908   -0.9970   -0.0977 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9427   -1.4195   -0.3805 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.2818   -0.7001   -0.1909 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3961   -1.5061   -0.2938 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6611   -0.9810   -0.1390 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7380    0.3753    0.1202 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6245    1.1823    0.2233 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3645    0.6537    0.0681 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7106    1.6420    0.2071 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0228    1.4850    0.2510 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8173    0.3104    0.3534 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9952   -1.8094   -0.1129 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8092   -2.3783   -0.7798 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3178   -2.5640   -0.4967 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5527   -1.6034   -0.2171 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7302    0.8012    0.2442 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6939    2.2421    0.4262 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4001    2.6711    0.2883 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6364    2.3701    0.3600 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  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
 10 11  2  0
 11  1  1  0
  9  4  1  0
  1 12  1  0
  2 13  1  0
  3 14  1  0
  5 15  1  0
  6 16  1  0
  7 17  1  0
  8 18  1  0
 10 19  1  0
 11 20  1  0
M  END
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PDB for HMDB0244865 (1-Benzazepine)

HEADER    PROTEIN                                 10-SEP-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   10-SEP-21         0                                  
HETATM    1  C   UNK     0      -1.563  -0.753   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -1.563  -2.293   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -0.230  -3.063   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       1.104  -2.293   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       1.104  -0.753   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -0.230   0.017   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       2.308   0.207   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       3.810  -0.135   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       4.478  -1.523   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       3.810  -2.910   0.000  0.00  0.00           C+0
HETATM   11  N   UNK     0       2.308  -3.253   0.000  0.00  0.00           N+0
CONECT    1    2    6                                                       
CONECT    2    1    3                                                       
CONECT    3    2    4                                                       
CONECT    4    3    5   11                                                  
CONECT    5    4    6    7                                                  
CONECT    6    5    1                                                       
CONECT    7    5    8                                                       
CONECT    8    7    9                                                       
CONECT    9    8   10                                                       
CONECT   10    9   11                                                       
CONECT   11   10    4                                                       
MASTER        0    0    0    0    0    0    0    0   11    0   24    0
END
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3D PDB for HMDB0244865 (1-Benzazepine)

COMPND    HMDB0244865
HETATM    1  C1  UNL     1      -2.736   0.225   0.167  1.00  0.00           C  
HETATM    2  C2  UNL     1      -2.291  -0.997  -0.098  1.00  0.00           C  
HETATM    3  N1  UNL     1      -0.943  -1.419  -0.381  1.00  0.00           N  
HETATM    4  C3  UNL     1       0.282  -0.700  -0.191  1.00  0.00           C  
HETATM    5  C4  UNL     1       1.396  -1.506  -0.294  1.00  0.00           C  
HETATM    6  C5  UNL     1       2.661  -0.981  -0.139  1.00  0.00           C  
HETATM    7  C6  UNL     1       2.738   0.375   0.120  1.00  0.00           C  
HETATM    8  C7  UNL     1       1.624   1.182   0.223  1.00  0.00           C  
HETATM    9  C8  UNL     1       0.364   0.654   0.068  1.00  0.00           C  
HETATM   10  C9  UNL     1      -0.711   1.642   0.207  1.00  0.00           C  
HETATM   11  C10 UNL     1      -2.023   1.485   0.251  1.00  0.00           C  
HETATM   12  H1  UNL     1      -3.817   0.310   0.353  1.00  0.00           H  
HETATM   13  H2  UNL     1      -2.995  -1.809  -0.113  1.00  0.00           H  
HETATM   14  H3  UNL     1      -0.809  -2.378  -0.780  1.00  0.00           H  
HETATM   15  H4  UNL     1       1.318  -2.564  -0.497  1.00  0.00           H  
HETATM   16  H5  UNL     1       3.553  -1.603  -0.217  1.00  0.00           H  
HETATM   17  H6  UNL     1       3.730   0.801   0.244  1.00  0.00           H  
HETATM   18  H7  UNL     1       1.694   2.242   0.426  1.00  0.00           H  
HETATM   19  H8  UNL     1      -0.400   2.671   0.288  1.00  0.00           H  
HETATM   20  H9  UNL     1      -2.636   2.370   0.360  1.00  0.00           H  
CONECT    1    2    2   11   12
CONECT    2    3   13
CONECT    3    4   14
CONECT    4    5    5    9
CONECT    5    6   15
CONECT    6    7    7   16
CONECT    7    8   17
CONECT    8    9    9   18
CONECT    9   10
CONECT   10   11   11   19
CONECT   11   20
END
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SMILES for HMDB0244865 (1-Benzazepine)

N1C=CC=CC2=CC=CC=C12
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INCHI for HMDB0244865 (1-Benzazepine)

InChI=1S/C10H9N/c1-2-7-10-9(5-1)6-3-4-8-11-10/h1-8,11H
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View in JSmolView Stereo Labels
SynonymsNot Available
Chemical FormulaC10H9N
Average Molecular Weight143.189
Monoisotopic Molecular Weight143.073499294
IUPAC Name1H-1-benzazepine
Traditional Namebenzazepine
CAS Registry NumberNot Available
SMILES
N1C=CC=CC2=CC=CC=C12
InChI Identifier
InChI=1S/C10H9N/c1-2-7-10-9(5-1)6-3-4-8-11-10/h1-8,11H
InChI KeyDQFQCHIDRBIESA-UHFFFAOYSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as benzazepines. These are organic compounds containing a benzene ring fused to an azepine ring (unsaturated seven-membered heterocycle with one nitrogen atom replacing a carbon atom).
KingdomOrganic compounds
Super ClassOrganoheterocyclic compounds
ClassBenzazepines
Sub ClassNot Available
Direct ParentBenzazepines
Alternative Parents
Substituents
  • Benzazepine
  • Secondary aliphatic/aromatic amine
  • Azepine
  • Benzenoid
  • Allylamine
  • Azacycle
  • Secondary amine
  • Enamine
  • Organic nitrogen compound
  • Organopnictogen compound
  • Hydrocarbon derivative
  • Organonitrogen compound
  • Amine
  • Aromatic heteropolycyclic compound
Molecular FrameworkAromatic heteropolycyclic compounds
External Descriptors
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
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 ID10610937
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkBenzazepine
METLIN IDNot Available
PubChem Compound15559658
PDB IDNot Available
ChEBI ID38430
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 ]