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Showing metabocard for 6-Hydroxybenzothiazole (HMDB0247072)

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Record Information
Version5.0
StatusDetected but not Quantified
Creation Date2021-09-11 00:05:19 UTC
Update Date2021-09-26 22:56:32 UTC
HMDB IDHMDB0247072
Secondary Accession NumbersNone
Metabolite Identification
Common Name6-Hydroxybenzothiazole
Description6-Hydroxybenzothiazole belongs to the class of organic compounds known as benzothiazoles. These are organic compounds containing a benzene fused to a thiazole ring (a five-membered ring with four carbon atoms, one nitrogen atom and one sulfur atom). Based on a literature review a significant number of articles have been published on 6-Hydroxybenzothiazole. This compound has been identified in human blood as reported by (PMID: 31557052 ). 6-hydroxybenzothiazole is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically 6-Hydroxybenzothiazole 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 HMDB0247072 (6-Hydroxybenzothiazole)


  Mrv1652309112102052D          

 10 11  0  0  0  0            999 V2000
    2.0701    1.1104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3556    0.6979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6411    1.1104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6411    1.9354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3556    2.3479    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0701    1.9354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7845    2.3479    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1435    2.1904    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6284    1.5229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1435    0.8555    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
  6  7  1  0  0  0  0
  4  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
  3 10  1  0  0  0  0
M  END
Download

3D MOL for HMDB0247072 (6-Hydroxybenzothiazole)

HMDB0247072
     RDKit          3D
6-Hydroxybenzothiazole
 15 16  0  0  0  0  0  0  0  0999 V2000
    3.1382   -0.2487    0.0327 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7833    0.0132    0.0148 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2069    1.2555   -0.0207 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1274    1.5098   -0.0383 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0285    0.4270   -0.0192 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3334    0.5272   -0.0328 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0833   -0.5553   -0.0125 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9042   -1.7914    0.0279 S   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4922   -0.8288    0.0162 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8961   -1.0507    0.0335 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4806   -1.1971    0.0590 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9063    2.1034   -0.0356 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4589    2.5383   -0.0664 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1913   -0.6305   -0.0200 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2079   -2.0720    0.0613 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  2  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  1  0
  9 10  2  0
 10  2  1  0
  9  5  1  0
  1 11  1  0
  3 12  1  0
  4 13  1  0
  7 14  1  0
 10 15  1  0
M  END
Download

3D SDF for HMDB0247072 (6-Hydroxybenzothiazole)


  Mrv1652309112102052D          

 10 11  0  0  0  0            999 V2000
    2.0701    1.1104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3556    0.6979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6411    1.1104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6411    1.9354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3556    2.3479    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0701    1.9354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7845    2.3479    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1435    2.1904    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6284    1.5229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1435    0.8555    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
  6  7  1  0  0  0  0
  4  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
  3 10  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0247072

> <DATABASE_NAME>
hmdb

> <SMILES>
OC1=CC2=C(C=C1)N=CS2

> <INCHI_IDENTIFIER>
InChI=1S/C7H5NOS/c9-5-1-2-6-7(3-5)10-4-8-6/h1-4,9H

> <INCHI_KEY>
ORIIXCOYEOIFSN-UHFFFAOYSA-N

> <FORMULA>
C7H5NOS

> <MOLECULAR_WEIGHT>
151.18

> <EXACT_MASS>
151.009184959

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
15

> <JCHEM_AVERAGE_POLARIZABILITY>
14.598405002886373

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
1,3-benzothiazol-6-ol

> <ALOGPS_LOGP>
1.82

> <JCHEM_LOGP>
1.8099064436666665

> <ALOGPS_LOGS>
-2.06

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.221288442724852

> <JCHEM_PKA_STRONGEST_BASIC>
2.5432314970647734

> <JCHEM_POLAR_SURFACE_AREA>
33.120000000000005

> <JCHEM_REFRACTIVITY>
39.1096

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.31e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
1,3-benzothiazol-6-ol

> <JCHEM_VEBER_RULE>
1

$$$$
Download

3D-SDF for HMDB0247072 (6-Hydroxybenzothiazole)

HMDB0247072
     RDKit          3D
6-Hydroxybenzothiazole
 15 16  0  0  0  0  0  0  0  0999 V2000
    3.1382   -0.2487    0.0327 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7833    0.0132    0.0148 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2069    1.2555   -0.0207 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1274    1.5098   -0.0383 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0285    0.4270   -0.0192 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3334    0.5272   -0.0328 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0833   -0.5553   -0.0125 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9042   -1.7914    0.0279 S   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4922   -0.8288    0.0162 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8961   -1.0507    0.0335 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4806   -1.1971    0.0590 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9063    2.1034   -0.0356 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4589    2.5383   -0.0664 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1913   -0.6305   -0.0200 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2079   -2.0720    0.0613 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  2  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  1  0
  9 10  2  0
 10  2  1  0
  9  5  1  0
  1 11  1  0
  3 12  1  0
  4 13  1  0
  7 14  1  0
 10 15  1  0
M  END
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PDB for HMDB0247072 (6-Hydroxybenzothiazole)

HEADER    PROTEIN                                 11-SEP-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   11-SEP-21         0                                  
HETATM    1  C   UNK     0       3.864   2.073   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       2.530   1.303   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       1.197   2.073   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       1.197   3.613   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       2.530   4.383   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       3.864   3.613   0.000  0.00  0.00           C+0
HETATM    7  O   UNK     0       5.198   4.383   0.000  0.00  0.00           O+0
HETATM    8  S   UNK     0      -0.268   4.089   0.000  0.00  0.00           S+0
HETATM    9  C   UNK     0      -1.173   2.843   0.000  0.00  0.00           C+0
HETATM   10  N   UNK     0      -0.268   1.597   0.000  0.00  0.00           N+0
CONECT    1    2    6                                                       
CONECT    2    1    3                                                       
CONECT    3    2    4   10                                                  
CONECT    4    3    5    8                                                  
CONECT    5    4    6                                                       
CONECT    6    5    1    7                                                  
CONECT    7    6                                                            
CONECT    8    4    9                                                       
CONECT    9    8   10                                                       
CONECT   10    9    3                                                       
MASTER        0    0    0    0    0    0    0    0   10    0   22    0
END
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3D PDB for HMDB0247072 (6-Hydroxybenzothiazole)

COMPND    HMDB0247072
HETATM    1  O1  UNL     1       3.138  -0.249   0.033  1.00  0.00           O  
HETATM    2  C1  UNL     1       1.783   0.013   0.015  1.00  0.00           C  
HETATM    3  C2  UNL     1       1.207   1.256  -0.021  1.00  0.00           C  
HETATM    4  C3  UNL     1      -0.127   1.510  -0.038  1.00  0.00           C  
HETATM    5  C4  UNL     1      -1.029   0.427  -0.019  1.00  0.00           C  
HETATM    6  N1  UNL     1      -2.333   0.527  -0.033  1.00  0.00           N  
HETATM    7  C5  UNL     1      -3.083  -0.555  -0.012  1.00  0.00           C  
HETATM    8  S1  UNL     1      -1.904  -1.791   0.028  1.00  0.00           S  
HETATM    9  C6  UNL     1      -0.492  -0.829   0.016  1.00  0.00           C  
HETATM   10  C7  UNL     1       0.896  -1.051   0.033  1.00  0.00           C  
HETATM   11  H1  UNL     1       3.481  -1.197   0.059  1.00  0.00           H  
HETATM   12  H2  UNL     1       1.906   2.103  -0.036  1.00  0.00           H  
HETATM   13  H3  UNL     1      -0.459   2.538  -0.066  1.00  0.00           H  
HETATM   14  H4  UNL     1      -4.191  -0.630  -0.020  1.00  0.00           H  
HETATM   15  H5  UNL     1       1.208  -2.072   0.061  1.00  0.00           H  
CONECT    1    2   11
CONECT    2    3    3   10
CONECT    3    4   12
CONECT    4    5    5   13
CONECT    5    6    9
CONECT    6    7    7
CONECT    7    8   14
CONECT    8    9
CONECT    9   10   10
CONECT   10   15
END
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SMILES for HMDB0247072 (6-Hydroxybenzothiazole)

OC1=CC2=C(C=C1)N=CS2
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INCHI for HMDB0247072 (6-Hydroxybenzothiazole)

InChI=1S/C7H5NOS/c9-5-1-2-6-7(3-5)10-4-8-6/h1-4,9H
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View in JSmolView Stereo Labels
SynonymsNot Available
Chemical FormulaC7H5NOS
Average Molecular Weight151.18
Monoisotopic Molecular Weight151.009184959
IUPAC Name1,3-benzothiazol-6-ol
Traditional Name1,3-benzothiazol-6-ol
CAS Registry NumberNot Available
SMILES
OC1=CC2=C(C=C1)N=CS2
InChI Identifier
InChI=1S/C7H5NOS/c9-5-1-2-6-7(3-5)10-4-8-6/h1-4,9H
InChI KeyORIIXCOYEOIFSN-UHFFFAOYSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as benzothiazoles. These are organic compounds containing a benzene fused to a thiazole ring (a five-membered ring with four carbon atoms, one nitrogen atom and one sulfur atom).
KingdomOrganic compounds
Super ClassOrganoheterocyclic compounds
ClassBenzothiazoles
Sub ClassNot Available
Direct ParentBenzothiazoles
Alternative Parents
Substituents
  • 1,3-benzothiazole
  • 1-hydroxy-2-unsubstituted benzenoid
  • Benzenoid
  • Heteroaromatic compound
  • Thiazole
  • Azole
  • Azacycle
  • Organic nitrogen compound
  • Organic oxygen compound
  • Organopnictogen compound
  • Hydrocarbon derivative
  • Organooxygen compound
  • Organonitrogen compound
  • 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
logP1.82ALOGPS
logP1.81ChemAxon
logS-2.1ALOGPS
pKa (Strongest Acidic)9.22ChemAxon
pKa (Strongest Basic)2.54ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count2ChemAxon
Hydrogen Donor Count1ChemAxon
Polar Surface Area33.12 ŲChemAxon
Rotatable Bond Count0ChemAxon
Refractivity39.11 m³·mol⁻¹ChemAxon
Polarizability14.6 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+H]+131.11830932474
DeepCCS[M-H]-128.85730932474
DeepCCS[M-2H]-164.56430932474
DeepCCS[M+Na]+139.03530932474
AllCCS[M+H]+133.132859911
AllCCS[M+H-H2O]+128.732859911
AllCCS[M+NH4]+137.332859911
AllCCS[M+Na]+138.532859911
AllCCS[M-H]-125.232859911
AllCCS[M+Na-2H]-126.532859911
AllCCS[M+HCOO]-128.032859911

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
6-HydroxybenzothiazoleOC1=CC2=C(C=C1)N=CS22623.8Standard polar33892256
6-HydroxybenzothiazoleOC1=CC2=C(C=C1)N=CS21591.8Standard non polar33892256
6-HydroxybenzothiazoleOC1=CC2=C(C=C1)N=CS21609.3Semi standard non polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted GC-MSPredicted GC-MS Spectrum - 6-Hydroxybenzothiazole GC-MS (Non-derivatized) - 70eV, Positivesplash10-0udi-0900000000-415bd0b90545b0b8aa862021-09-24Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 6-Hydroxybenzothiazole GC-MS (Non-derivatized) - 70eV, PositiveNot Available2021-10-12Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 6-Hydroxybenzothiazole GC-MS (TMS_1_1) - 70eV, PositiveNot Available2021-11-03Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 6-Hydroxybenzothiazole GC-MS (TBDMS_1_1) - 70eV, PositiveNot Available2021-11-03Wishart LabView Spectrum

MS/MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 6-Hydroxybenzothiazole 10V, Positive-QTOFsplash10-0udi-0900000000-d96306d74d75d734b1ba2021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 6-Hydroxybenzothiazole 20V, Positive-QTOFsplash10-0udi-0900000000-62e7b0653919747ad26a2021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 6-Hydroxybenzothiazole 40V, Positive-QTOFsplash10-05i0-8900000000-2e7108ec3dc75c33ccb12021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 6-Hydroxybenzothiazole 10V, Negative-QTOFsplash10-0udi-0900000000-8629e1bee881a69f04502021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 6-Hydroxybenzothiazole 20V, Negative-QTOFsplash10-0udi-0900000000-8629e1bee881a69f04502021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 6-Hydroxybenzothiazole 40V, Negative-QTOFsplash10-0a4i-5900000000-b086b3db07b4b4461dce2021-10-12Wishart 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 ID133801
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound151811
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 ]