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Showing metabocard for 1-Benzothiepin (HMDB0243832)

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Record Information
Version5.0
StatusDetected but not Quantified
Creation Date2021-09-10 21:03:31 UTC
Update Date2021-09-26 22:51:08 UTC
HMDB IDHMDB0243832
Secondary Accession NumbersNone
Metabolite Identification
Common Name1-Benzothiepin
Description1-Benzothiepin belongs to the class of organic compounds known as benzothiepins. These are organic compounds containing a benzene fused to a thiepine ring (a seven-membered ring with six carbon atoms and one sulfur atom). Based on a literature review very few articles have been published on 1-Benzothiepin. This compound has been identified in human blood as reported by (PMID: 31557052 ). 1-benzothiepin is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically 1-Benzothiepin 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 HMDB0243832 (1-Benzothiepin)


  Mrv1652309102123032D          

 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 S   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
Download

3D MOL for HMDB0243832 (1-Benzothiepin)

HMDB0243832
     RDKit          3D
1-Benzothiepin
 19 20  0  0  0  0  0  0  0  0999 V2000
   -2.7034    0.7488   -0.3737 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0916    1.8229    0.0783 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6023    1.9960    1.0878 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.5099    0.6929    0.5267 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8343    1.0760    0.5275 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8251    0.2069    0.1284 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5138   -1.0709   -0.2827 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1861   -1.4457   -0.2803 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1760   -0.5760    0.1210 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1550   -1.2061    0.0354 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3225   -0.6387   -0.1686 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5866    0.9313   -0.9618 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5225    2.7856   -0.1762 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1031    2.0602    0.8413 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8679    0.4821    0.1199 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2924   -1.7799   -0.6054 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9175   -2.4470   -0.6000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0889   -2.2815    0.1668 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1534   -1.3568   -0.1846 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
  5 14  1  0
  6 15  1  0
  7 16  1  0
  8 17  1  0
 10 18  1  0
 11 19  1  0
M  END
Download

3D SDF for HMDB0243832 (1-Benzothiepin)


  Mrv1652309102123032D          

 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 S   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>
HMDB0243832

> <DATABASE_NAME>
hmdb

> <SMILES>
S1C=CC=CC2=CC=CC=C12

> <INCHI_IDENTIFIER>
InChI=1S/C10H8S/c1-2-7-10-9(5-1)6-3-4-8-11-10/h1-8H

> <INCHI_KEY>
NIGNBCLEMMGDQP-UHFFFAOYSA-N

> <FORMULA>
C10H8S

> <MOLECULAR_WEIGHT>
160.23

> <EXACT_MASS>
160.034671432

> <JCHEM_ACCEPTOR_COUNT>
0

> <JCHEM_ATOM_COUNT>
19

> <JCHEM_AVERAGE_POLARIZABILITY>
17.243140824752338

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
1-benzothiepine

> <ALOGPS_LOGP>
3.87

> <JCHEM_LOGP>
2.8752073229999997

> <ALOGPS_LOGS>
-3.56

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_POLAR_SURFACE_AREA>
0.0

> <JCHEM_REFRACTIVITY>
52.7792

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.45e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
1-benzothiepine

> <JCHEM_VEBER_RULE>
1

$$$$
Download

3D-SDF for HMDB0243832 (1-Benzothiepin)

HMDB0243832
     RDKit          3D
1-Benzothiepin
 19 20  0  0  0  0  0  0  0  0999 V2000
   -2.7034    0.7488   -0.3737 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0916    1.8229    0.0783 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6023    1.9960    1.0878 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.5099    0.6929    0.5267 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8343    1.0760    0.5275 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8251    0.2069    0.1284 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5138   -1.0709   -0.2827 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1861   -1.4457   -0.2803 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1760   -0.5760    0.1210 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1550   -1.2061    0.0354 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3225   -0.6387   -0.1686 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5866    0.9313   -0.9618 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5225    2.7856   -0.1762 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1031    2.0602    0.8413 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8679    0.4821    0.1199 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2924   -1.7799   -0.6054 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9175   -2.4470   -0.6000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0889   -2.2815    0.1668 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1534   -1.3568   -0.1846 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
  5 14  1  0
  6 15  1  0
  7 16  1  0
  8 17  1  0
 10 18  1  0
 11 19  1  0
M  END
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PDB for HMDB0243832 (1-Benzothiepin)

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  S   UNK     0       2.308  -3.253   0.000  0.00  0.00           S+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 HMDB0243832 (1-Benzothiepin)

COMPND    HMDB0243832
HETATM    1  C1  UNL     1      -2.703   0.749  -0.374  1.00  0.00           C  
HETATM    2  C2  UNL     1      -2.092   1.823   0.078  1.00  0.00           C  
HETATM    3  S1  UNL     1      -0.602   1.996   1.088  1.00  0.00           S  
HETATM    4  C3  UNL     1       0.510   0.693   0.527  1.00  0.00           C  
HETATM    5  C4  UNL     1       1.834   1.076   0.528  1.00  0.00           C  
HETATM    6  C5  UNL     1       2.825   0.207   0.128  1.00  0.00           C  
HETATM    7  C6  UNL     1       2.514  -1.071  -0.283  1.00  0.00           C  
HETATM    8  C7  UNL     1       1.186  -1.446  -0.280  1.00  0.00           C  
HETATM    9  C8  UNL     1       0.176  -0.576   0.121  1.00  0.00           C  
HETATM   10  C9  UNL     1      -1.155  -1.206   0.035  1.00  0.00           C  
HETATM   11  C10 UNL     1      -2.322  -0.639  -0.169  1.00  0.00           C  
HETATM   12  H1  UNL     1      -3.587   0.931  -0.962  1.00  0.00           H  
HETATM   13  H2  UNL     1      -2.523   2.786  -0.176  1.00  0.00           H  
HETATM   14  H3  UNL     1       2.103   2.060   0.841  1.00  0.00           H  
HETATM   15  H4  UNL     1       3.868   0.482   0.120  1.00  0.00           H  
HETATM   16  H5  UNL     1       3.292  -1.780  -0.605  1.00  0.00           H  
HETATM   17  H6  UNL     1       0.917  -2.447  -0.600  1.00  0.00           H  
HETATM   18  H7  UNL     1      -1.089  -2.281   0.167  1.00  0.00           H  
HETATM   19  H8  UNL     1      -3.153  -1.357  -0.185  1.00  0.00           H  
CONECT    1    2    2   11   12
CONECT    2    3   13
CONECT    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   11   11   18
CONECT   11   19
END
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SMILES for HMDB0243832 (1-Benzothiepin)

S1C=CC=CC2=CC=CC=C12
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INCHI for HMDB0243832 (1-Benzothiepin)

InChI=1S/C10H8S/c1-2-7-10-9(5-1)6-3-4-8-11-10/h1-8H
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View in JSmolView Stereo Labels
SynonymsNot Available
Chemical FormulaC10H8S
Average Molecular Weight160.23
Monoisotopic Molecular Weight160.034671432
IUPAC Name1-benzothiepine
Traditional Name1-benzothiepine
CAS Registry NumberNot Available
SMILES
S1C=CC=CC2=CC=CC=C12
InChI Identifier
InChI=1S/C10H8S/c1-2-7-10-9(5-1)6-3-4-8-11-10/h1-8H
InChI KeyNIGNBCLEMMGDQP-UHFFFAOYSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as benzothiepins. These are organic compounds containing a benzene fused to a thiepine ring (a seven-membered ring with six carbon atoms and one sulfur atom).
KingdomOrganic compounds
Super ClassOrganoheterocyclic compounds
ClassBenzothiepins
Sub ClassNot Available
Direct ParentBenzothiepins
Alternative Parents
Substituents
  • Benzothiepin
  • Aryl thioether
  • Benzenoid
  • Thioenolether
  • Hydrocarbon derivative
  • Aromatic heteropolycyclic compound
Molecular FrameworkAromatic heteropolycyclic 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
logP3.87ALOGPS
logP2.88ChemAxon
logS-3.6ALOGPS
Physiological Charge0ChemAxon
Hydrogen Acceptor Count0ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area0 ŲChemAxon
Rotatable Bond Count0ChemAxon
Refractivity52.78 m³·mol⁻¹ChemAxon
Polarizability17.24 ųChemAxon
Number of Rings2ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterNoChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleNoChemAxon
Predicted Chromatographic Properties

Predicted Collision Cross Sections

PredictorAdduct TypeCCS Value (Å2)Reference
DeepCCS[M-2H]-162.30330932474
DeepCCS[M+Na]+137.62330932474
AllCCS[M+H]+130.332859911
AllCCS[M+H-H2O]+125.532859911
AllCCS[M+NH4]+134.832859911
AllCCS[M+Na]+136.132859911
AllCCS[M-H]-130.332859911
AllCCS[M+Na-2H]-131.032859911
AllCCS[M+HCOO]-131.832859911

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
1-BenzothiepinS1C=CC=CC2=CC=CC=C122298.5Standard polar33892256
1-BenzothiepinS1C=CC=CC2=CC=CC=C121406.6Standard non polar33892256
1-BenzothiepinS1C=CC=CC2=CC=CC=C121501.5Semi standard non polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted GC-MSPredicted GC-MS Spectrum - 1-Benzothiepin GC-MS (Non-derivatized) - 70eV, Positivesplash10-01q9-1900000000-ad2894dd043ee5c145b42021-09-23Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 1-Benzothiepin GC-MS (Non-derivatized) - 70eV, PositiveNot Available2021-10-12Wishart LabView Spectrum

MS/MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 1-Benzothiepin 10V, Positive-QTOFsplash10-03di-0900000000-9a8f24b5e7475646d26f2021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 1-Benzothiepin 20V, Positive-QTOFsplash10-03di-0900000000-21953d43c067b323f0042021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 1-Benzothiepin 40V, Positive-QTOFsplash10-004i-9700000000-503edb5dcaaac3f225382021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 1-Benzothiepin 10V, Negative-QTOFsplash10-0a4i-0900000000-451861baca39304bf9ad2021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 1-Benzothiepin 20V, Negative-QTOFsplash10-0a4i-0900000000-c18e8ee8698dd0950b4e2021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 1-Benzothiepin 40V, Negative-QTOFsplash10-0a4i-1900000000-f8724ebedff477b613782021-10-12Wishart 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 ID8009758
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkThiepine
METLIN IDNot Available
PubChem Compound9834037
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 ]