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Showing metabocard for 2,5-Diethylthiazole (HMDB0040097)

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Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2012-09-12 01:38:11 UTC
Update Date2023-02-21 17:27:41 UTC
HMDB IDHMDB0040097
Secondary Accession Numbers
  • HMDB40097
Metabolite Identification
Common Name2,5-Diethylthiazole
Description2,5-Diethylthiazole belongs to the class of organic compounds known as 2,5-disubstituted thiazoles. 2,5-disubstituted thiazoles are compounds containing a thiazole ring substituted at positions 2 and 5 only. 2,5-Diethylthiazole is a meaty, musty, and nutty tasting compound. 2,5-Diethylthiazole has been detected, but not quantified in, a few different foods, such as arabica coffees (Coffea arabica), coffee and coffee products, and robusta coffees (Coffea canephora). This could make 2,5-diethylthiazole a potential biomarker for the consumption of these foods. Based on a literature review very few articles have been published on 2,5-Diethylthiazole.
Structure
Data?1677000461
MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0040097 (2,5-Diethylthiazole)


  Mrv0541 05061311372D          

  9  9  0  0  0  0            999 V2000
    1.2822    2.3518    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0059   -1.5764    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5678    1.9393    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3297   -0.8227    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2352    0.6294    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5678    1.1143    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1553   -0.1553    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9803   -0.1553    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0997    0.6294    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
  3  1  1  0  0  0  0
  4  2  1  0  0  0  0
  6  3  1  0  0  0  0
  6  5  2  0  0  0  0
  7  4  1  0  0  0  0
  8  5  1  0  0  0  0
  8  7  2  0  0  0  0
  9  6  1  0  0  0  0
  9  7  1  0  0  0  0
M  END
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3D MOL for HMDB0040097 (2,5-Diethylthiazole)

HMDB0040097
     RDKit          3D
2,5-Diethylthiazole
 20 20  0  0  0  0  0  0  0  0999 V2000
   -3.4398   -0.3114    0.0645 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5533    0.8689   -0.2570 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1351    0.4127   -0.0165 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4197    0.4938    1.1514 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8090    0.0289    1.1253 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2877   -0.4793    0.0151 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6590   -1.0683   -0.2498 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4934    0.1190   -0.7116 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0199   -0.3179   -1.0781 S   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4889    0.0927    0.1417 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0927   -0.6948    1.0666 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4299   -1.0856   -0.7034 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6290    1.1998   -1.3056 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7484    1.6737    0.4708 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9160    0.9464    2.0523 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0473   -1.4410    0.6880 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5428   -1.8070   -1.0560 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1166    0.5427   -1.6610 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5650   -0.1104   -0.7660 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3518    0.9369    0.0544 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  1  0
  6  9  1  0
  9  3  1  0
  1 10  1  0
  1 11  1  0
  1 12  1  0
  2 13  1  0
  2 14  1  0
  4 15  1  0
  7 16  1  0
  7 17  1  0
  8 18  1  0
  8 19  1  0
  8 20  1  0
M  END
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3D SDF for HMDB0040097 (2,5-Diethylthiazole)


  Mrv0541 05061311372D          

  9  9  0  0  0  0            999 V2000
    1.2822    2.3518    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0059   -1.5764    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5678    1.9393    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3297   -0.8227    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2352    0.6294    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5678    1.1143    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1553   -0.1553    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9803   -0.1553    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0997    0.6294    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
  3  1  1  0  0  0  0
  4  2  1  0  0  0  0
  6  3  1  0  0  0  0
  6  5  2  0  0  0  0
  7  4  1  0  0  0  0
  8  5  1  0  0  0  0
  8  7  2  0  0  0  0
  9  6  1  0  0  0  0
  9  7  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0040097

> <DATABASE_NAME>
hmdb

> <SMILES>
CCC1=CN=C(CC)S1

> <INCHI_IDENTIFIER>
InChI=1S/C7H11NS/c1-3-6-5-8-7(4-2)9-6/h5H,3-4H2,1-2H3

> <INCHI_KEY>
PATFUZGQWONVOC-UHFFFAOYSA-N

> <FORMULA>
C7H11NS

> <MOLECULAR_WEIGHT>
141.234

> <EXACT_MASS>
141.061220047

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_AVERAGE_POLARIZABILITY>
16.106946759695447

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2,5-diethyl-1,3-thiazole

> <ALOGPS_LOGP>
3.10

> <JCHEM_LOGP>
2.5460686483333332

> <ALOGPS_LOGS>
-2.33

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
3.963457838479225

> <JCHEM_POLAR_SURFACE_AREA>
12.89

> <JCHEM_REFRACTIVITY>
39.9143

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
6.54e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2,5-diethyl-1,3-thiazole

> <JCHEM_VEBER_RULE>
1

$$$$
Download

3D-SDF for HMDB0040097 (2,5-Diethylthiazole)

HMDB0040097
     RDKit          3D
2,5-Diethylthiazole
 20 20  0  0  0  0  0  0  0  0999 V2000
   -3.4398   -0.3114    0.0645 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5533    0.8689   -0.2570 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1351    0.4127   -0.0165 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4197    0.4938    1.1514 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8090    0.0289    1.1253 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2877   -0.4793    0.0151 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6590   -1.0683   -0.2498 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4934    0.1190   -0.7116 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0199   -0.3179   -1.0781 S   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4889    0.0927    0.1417 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0927   -0.6948    1.0666 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4299   -1.0856   -0.7034 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6290    1.1998   -1.3056 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7484    1.6737    0.4708 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9160    0.9464    2.0523 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0473   -1.4410    0.6880 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5428   -1.8070   -1.0560 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1166    0.5427   -1.6610 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5650   -0.1104   -0.7660 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3518    0.9369    0.0544 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  1  0
  6  9  1  0
  9  3  1  0
  1 10  1  0
  1 11  1  0
  1 12  1  0
  2 13  1  0
  2 14  1  0
  4 15  1  0
  7 16  1  0
  7 17  1  0
  8 18  1  0
  8 19  1  0
  8 20  1  0
M  END
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PDB for HMDB0040097 (2,5-Diethylthiazole)

HEADER    PROTEIN                                 06-MAY-13   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   06-MAY-13         0                                  
HETATM    1  C   UNK     0       2.393   4.390   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       0.011  -2.943   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       1.060   3.620   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -0.615  -1.536   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       2.306   1.175   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       1.060   2.080   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       0.290  -0.290   0.000  0.00  0.00           C+0
HETATM    8  N   UNK     0       1.830  -0.290   0.000  0.00  0.00           N+0
HETATM    9  S   UNK     0      -0.186   1.175   0.000  0.00  0.00           S+0
CONECT    1    3                                                            
CONECT    2    4                                                            
CONECT    3    1    6                                                       
CONECT    4    2    7                                                       
CONECT    5    6    8                                                       
CONECT    6    3    5    9                                                  
CONECT    7    4    8    9                                                  
CONECT    8    5    7                                                       
CONECT    9    6    7                                                       
MASTER        0    0    0    0    0    0    0    0    9    0   18    0
END
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3D PDB for HMDB0040097 (2,5-Diethylthiazole)

COMPND    HMDB0040097
HETATM    1  C1  UNL     1      -3.440  -0.311   0.065  1.00  0.00           C  
HETATM    2  C2  UNL     1      -2.553   0.869  -0.257  1.00  0.00           C  
HETATM    3  C3  UNL     1      -1.135   0.413  -0.017  1.00  0.00           C  
HETATM    4  C4  UNL     1      -0.420   0.494   1.151  1.00  0.00           C  
HETATM    5  N1  UNL     1       0.809   0.029   1.125  1.00  0.00           N  
HETATM    6  C5  UNL     1       1.288  -0.479   0.015  1.00  0.00           C  
HETATM    7  C6  UNL     1       2.659  -1.068  -0.250  1.00  0.00           C  
HETATM    8  C7  UNL     1       3.493   0.119  -0.712  1.00  0.00           C  
HETATM    9  S1  UNL     1      -0.020  -0.318  -1.078  1.00  0.00           S  
HETATM   10  H1  UNL     1      -4.489   0.093   0.142  1.00  0.00           H  
HETATM   11  H2  UNL     1      -3.093  -0.695   1.067  1.00  0.00           H  
HETATM   12  H3  UNL     1      -3.430  -1.086  -0.703  1.00  0.00           H  
HETATM   13  H4  UNL     1      -2.629   1.200  -1.306  1.00  0.00           H  
HETATM   14  H5  UNL     1      -2.748   1.674   0.471  1.00  0.00           H  
HETATM   15  H6  UNL     1      -0.916   0.946   2.052  1.00  0.00           H  
HETATM   16  H7  UNL     1       3.047  -1.441   0.688  1.00  0.00           H  
HETATM   17  H8  UNL     1       2.543  -1.807  -1.056  1.00  0.00           H  
HETATM   18  H9  UNL     1       3.117   0.543  -1.661  1.00  0.00           H  
HETATM   19  H10 UNL     1       4.565  -0.110  -0.766  1.00  0.00           H  
HETATM   20  H11 UNL     1       3.352   0.937   0.054  1.00  0.00           H  
CONECT    1    2   10   11   12
CONECT    2    3   13   14
CONECT    3    4    4    9
CONECT    4    5   15
CONECT    5    6    6
CONECT    6    7    9
CONECT    7    8   16   17
CONECT    8   18   19   20
END
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SMILES for HMDB0040097 (2,5-Diethylthiazole)

CCC1=CN=C(CC)S1
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INCHI for HMDB0040097 (2,5-Diethylthiazole)

InChI=1S/C7H11NS/c1-3-6-5-8-7(4-2)9-6/h5H,3-4H2,1-2H3
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View in JSmolView Stereo Labels
Synonyms
ValueSource
2,5-Diethyl-1,3-thiazoleHMDB
Chemical FormulaC7H11NS
Average Molecular Weight141.234
Monoisotopic Molecular Weight141.061220047
IUPAC Name2,5-diethyl-1,3-thiazole
Traditional Name2,5-diethyl-1,3-thiazole
CAS Registry Number15729-76-7
SMILES
CCC1=CN=C(CC)S1
InChI Identifier
InChI=1S/C7H11NS/c1-3-6-5-8-7(4-2)9-6/h5H,3-4H2,1-2H3
InChI KeyPATFUZGQWONVOC-UHFFFAOYSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as 2,5-disubstituted thiazoles. 2,5-Disubstituted thiazoles are compounds containing a thiazole ring substituted at positions 2 and 5 only.
KingdomOrganic compounds
Super ClassOrganoheterocyclic compounds
ClassAzoles
Sub ClassThiazoles
Direct Parent2,5-disubstituted thiazoles
Alternative Parents
Substituents
  • 2,5-disubstituted 1,3-thiazole
  • Heteroaromatic compound
  • Azacycle
  • Organic nitrogen compound
  • Organopnictogen compound
  • Hydrocarbon derivative
  • Organonitrogen compound
  • Aromatic heteromonocyclic compound
Molecular FrameworkAromatic heteromonocyclic compounds
External DescriptorsNot Available
Ontology
Physiological effect
Organoleptic effect
Disposition
Biological locationRoute of exposureSource
ProcessNot Available
Role
Biological role
Physical Properties
StateSolid
Experimental Molecular Properties
PropertyValueReference
Melting Point104 °CNot Available
Boiling Point187.00 °C. @ 760.00 mm HgThe Good Scents Company Information System
Water Solubility197.8 mg/L @ 25 °C (est)The Good Scents Company Information System
LogP1.937 (est)The Good Scents Company Information System
Experimental Chromatographic PropertiesNot Available
Predicted Molecular Properties
PropertyValueSource
Water Solubility0.65 g/LALOGPS
logP3.1ALOGPS
logP2.55ChemAxon
logS-2.3ALOGPS
pKa (Strongest Basic)3.96ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count1ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area12.89 ŲChemAxon
Rotatable Bond Count2ChemAxon
Refractivity39.91 m³·mol⁻¹ChemAxon
Polarizability16.11 ųChemAxon
Number of Rings1ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterNoChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleNoChemAxon
Predicted Chromatographic Properties

Predicted Collision Cross Sections

PredictorAdduct TypeCCS Value (Å2)Reference
DarkChem[M+H]+129.47631661259
DarkChem[M-H]-127.30131661259
DeepCCS[M+H]+133.18630932474
DeepCCS[M-H]-131.05330932474
DeepCCS[M-2H]-166.97830932474
DeepCCS[M+Na]+141.78930932474
AllCCS[M+H]+129.232859911
AllCCS[M+H-H2O]+124.732859911
AllCCS[M+NH4]+133.432859911
AllCCS[M+Na]+134.632859911
AllCCS[M-H]-133.432859911
AllCCS[M+Na-2H]-135.732859911
AllCCS[M+HCOO]-138.232859911

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
2,5-DiethylthiazoleCCC1=CN=C(CC)S11419.6Standard polar33892256
2,5-DiethylthiazoleCCC1=CN=C(CC)S11070.0Standard non polar33892256
2,5-DiethylthiazoleCCC1=CN=C(CC)S11073.0Semi standard non polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted GC-MSPredicted GC-MS Spectrum - 2,5-Diethylthiazole GC-MS (Non-derivatized) - 70eV, Positivesplash10-002f-5900000000-1ec0738fccadac4fdcda2017-09-01Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 2,5-Diethylthiazole 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 - 2,5-Diethylthiazole 10V, Positive-QTOFsplash10-0006-0900000000-50f57d9b4b0ba9648f1b2017-09-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2,5-Diethylthiazole 20V, Positive-QTOFsplash10-0006-0900000000-f55cbc4ed00d877730572017-09-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2,5-Diethylthiazole 40V, Positive-QTOFsplash10-0uxu-9000000000-52a4f31c87b1baa845522017-09-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2,5-Diethylthiazole 10V, Negative-QTOFsplash10-0006-8900000000-cd61534275178eb3e9ac2017-09-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2,5-Diethylthiazole 20V, Negative-QTOFsplash10-0006-1900000000-e7be58cc68608910213e2017-09-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2,5-Diethylthiazole 40V, Negative-QTOFsplash10-0f8i-9000000000-82e46480ae0cb88c1b6a2017-09-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2,5-Diethylthiazole 10V, Positive-QTOFsplash10-0006-0900000000-2985fc874df8ef66bbae2021-09-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2,5-Diethylthiazole 20V, Positive-QTOFsplash10-01ox-2900000000-c7824175f8cadef65d732021-09-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2,5-Diethylthiazole 40V, Positive-QTOFsplash10-01vo-9100000000-6a50d6932649518e92ae2021-09-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2,5-Diethylthiazole 10V, Negative-QTOFsplash10-0006-2900000000-8b748d8e69ca458425ea2021-09-25Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2,5-Diethylthiazole 20V, Negative-QTOFsplash10-008i-9000000000-de04adb879f544f63f962021-09-25Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2,5-Diethylthiazole 40V, Negative-QTOFsplash10-05gr-9100000000-9eba531c744979986dc22021-09-25Wishart LabView Spectrum

IR Spectra

Spectrum TypeDescriptionDeposition DateSourceView
Predicted IR SpectrumIR Ion Spectrum (Predicted IRIS Spectrum, Adduct: [M+H]+)2023-02-04FELIX labView Spectrum
Predicted IR SpectrumIR Ion Spectrum (Predicted IRIS Spectrum, Adduct: [M+Na]+)2023-02-04FELIX labView Spectrum
Biological Properties
Cellular Locations
  • Membrane
Biospecimen LocationsNot Available
Tissue LocationsNot Available
Pathways
Normal Concentrations
Not Available
Abnormal Concentrations
Not Available
Associated Disorders and Diseases
Disease ReferencesNone
Associated OMIM IDsNone
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FooDB IDFDB019784
KNApSAcK IDNot Available
Chemspider ID76737
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound85073
PDB IDNot Available
ChEBI IDNot Available
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB IDNot Available
Good Scents IDrw1042411
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Not Available
General References
  1. (). Yannai, Shmuel. (2004) Dictionary of food compounds with CD-ROM: Additives, flavors, and ingredients. Boca Raton: Chapman & Hall/CRC.. .