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Showing metabocard for 1,5-Benzothiazepine (HMDB0244229)

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Record Information
Version5.0
StatusDetected but not Quantified
Creation Date2021-09-10 21:24:15 UTC
Update Date2021-09-26 22:51:51 UTC
HMDB IDHMDB0244229
Secondary Accession NumbersNone
Metabolite Identification
Common Name1,5-Benzothiazepine
Description1,5-Benzothiazepine belongs to the class of organic compounds known as benzothiazepines. These are organic compounds containing a benzene fused to a thiazepine ring (a seven-membered ring with a nitrogen atom and a sulfur atom replacing two carbon atoms). Based on a literature review a significant number of articles have been published on 1,5-Benzothiazepine. This compound has been identified in human blood as reported by (PMID: 31557052 ). 1,5-benzothiazepine is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically 1,5-Benzothiazepine 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 HMDB0244229 (1,5-Benzothiazepine)

  Mrv1652309102123242D          

 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 N   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
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3D MOL for HMDB0244229 (1,5-Benzothiazepine)

HMDB0244229
     RDKit          3D
1,5-Benzothiazepine
 18 19  0  0  0  0  0  0  0  0999 V2000
    2.7495   -0.6550    0.1860 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6522    0.6613    0.2229 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3555    1.6879   -0.4416 S   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1977    0.8076   -0.2354 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2413    1.6653    0.0433 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5167    1.1772    0.2357 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7081   -0.1850    0.1402 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6505   -1.0261   -0.1396 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3602   -0.5587   -0.3367 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5789   -1.5764   -0.6116 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.8470   -1.6027   -0.3928 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6539   -1.0146    0.6745 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4472    1.2271    0.7138 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0813    2.7510    0.1181 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3264    1.8640    0.4540 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7235   -0.5805    0.2927 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8188   -2.1065   -0.2122 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3403   -2.5360   -0.7113 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
 11 18  1  0
M  END
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3D SDF for HMDB0244229 (1,5-Benzothiazepine)

  Mrv1652309102123242D          

 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 N   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>
HMDB0244229

> <DATABASE_NAME>
hmdb

> <SMILES>
S1C=CC=NC2=CC=CC=C12

> <INCHI_IDENTIFIER>
InChI=1S/C9H7NS/c1-2-5-9-8(4-1)10-6-3-7-11-9/h1-7H

> <INCHI_KEY>
KJFRSZASZNLCDF-UHFFFAOYSA-N

> <FORMULA>
C9H7NS

> <MOLECULAR_WEIGHT>
161.22

> <EXACT_MASS>
161.029920403

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_ATOM_COUNT>
18

> <JCHEM_AVERAGE_POLARIZABILITY>
16.677571580377172

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
1,5-benzothiazepine

> <ALOGPS_LOGP>
3.08

> <JCHEM_LOGP>
2.1741333739999997

> <ALOGPS_LOGS>
-3.17

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
4.497284527487649

> <JCHEM_POLAR_SURFACE_AREA>
12.36

> <JCHEM_REFRACTIVITY>
51.82789999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.09e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
1,5-benzothiazepine

> <JCHEM_VEBER_RULE>
1

$$$$
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3D-SDF for HMDB0244229 (1,5-Benzothiazepine)

HMDB0244229
     RDKit          3D
1,5-Benzothiazepine
 18 19  0  0  0  0  0  0  0  0999 V2000
    2.7495   -0.6550    0.1860 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6522    0.6613    0.2229 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3555    1.6879   -0.4416 S   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1977    0.8076   -0.2354 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2413    1.6653    0.0433 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5167    1.1772    0.2357 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7081   -0.1850    0.1402 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6505   -1.0261   -0.1396 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3602   -0.5587   -0.3367 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5789   -1.5764   -0.6116 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.8470   -1.6027   -0.3928 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6539   -1.0146    0.6745 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4472    1.2271    0.7138 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0813    2.7510    0.1181 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3264    1.8640    0.4540 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7235   -0.5805    0.2927 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8188   -2.1065   -0.2122 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3403   -2.5360   -0.7113 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
 11 18  1  0
M  END
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PDB for HMDB0244229 (1,5-Benzothiazepine)

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  N   UNK     0       2.308   0.207   0.000  0.00  0.00           N+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 HMDB0244229 (1,5-Benzothiazepine)

COMPND    HMDB0244229
HETATM    1  C1  UNL     1       2.749  -0.655   0.186  1.00  0.00           C  
HETATM    2  C2  UNL     1       2.652   0.661   0.223  1.00  0.00           C  
HETATM    3  S1  UNL     1       1.356   1.688  -0.442  1.00  0.00           S  
HETATM    4  C3  UNL     1      -0.198   0.808  -0.235  1.00  0.00           C  
HETATM    5  C4  UNL     1      -1.241   1.665   0.043  1.00  0.00           C  
HETATM    6  C5  UNL     1      -2.517   1.177   0.236  1.00  0.00           C  
HETATM    7  C6  UNL     1      -2.708  -0.185   0.140  1.00  0.00           C  
HETATM    8  C7  UNL     1      -1.650  -1.026  -0.140  1.00  0.00           C  
HETATM    9  C8  UNL     1      -0.360  -0.559  -0.337  1.00  0.00           C  
HETATM   10  N1  UNL     1       0.579  -1.576  -0.612  1.00  0.00           N  
HETATM   11  C9  UNL     1       1.847  -1.603  -0.393  1.00  0.00           C  
HETATM   12  H1  UNL     1       3.654  -1.015   0.674  1.00  0.00           H  
HETATM   13  H2  UNL     1       3.447   1.227   0.714  1.00  0.00           H  
HETATM   14  H3  UNL     1      -1.081   2.751   0.118  1.00  0.00           H  
HETATM   15  H4  UNL     1      -3.326   1.864   0.454  1.00  0.00           H  
HETATM   16  H5  UNL     1      -3.724  -0.581   0.293  1.00  0.00           H  
HETATM   17  H6  UNL     1      -1.819  -2.107  -0.212  1.00  0.00           H  
HETATM   18  H7  UNL     1       2.340  -2.536  -0.711  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
CONECT   11   18
END
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SMILES for HMDB0244229 (1,5-Benzothiazepine)

S1C=CC=NC2=CC=CC=C12
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INCHI for HMDB0244229 (1,5-Benzothiazepine)

InChI=1S/C9H7NS/c1-2-5-9-8(4-1)10-6-3-7-11-9/h1-7H
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View in JSmolView Stereo Labels
SynonymsNot Available
Chemical FormulaC9H7NS
Average Molecular Weight161.22
Monoisotopic Molecular Weight161.029920403
IUPAC Name1,5-benzothiazepine
Traditional Name1,5-benzothiazepine
CAS Registry NumberNot Available
SMILES
S1C=CC=NC2=CC=CC=C12
InChI Identifier
InChI=1S/C9H7NS/c1-2-5-9-8(4-1)10-6-3-7-11-9/h1-7H
InChI KeyKJFRSZASZNLCDF-UHFFFAOYSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as benzothiazepines. These are organic compounds containing a benzene fused to a thiazepine ring (a seven-membered ring with a nitrogen atom and a sulfur atom replacing two carbon atoms).
KingdomOrganic compounds
Super ClassOrganoheterocyclic compounds
ClassBenzothiazepines
Sub ClassNot Available
Direct ParentBenzothiazepines
Alternative Parents
Substituents
  • Benzothiazepine
  • Aryl thioether
  • Benzenoid
  • Thioenolether
  • Azacycle
  • Organic 1,3-dipolar compound
  • Propargyl-type 1,3-dipolar organic compound
  • Organic nitrogen compound
  • Organopnictogen compound
  • Hydrocarbon derivative
  • Organonitrogen compound
  • Imine
  • Aromatic heteropolycyclic compound
Molecular FrameworkAromatic heteropolycyclic 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
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 ID11287292
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound20307232
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 ]