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Showing metabocard for 2,4-Diethylthiazole (HMDB0040101)

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Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2012-09-12 01:38:24 UTC
Update Date2023-02-21 17:27:41 UTC
HMDB IDHMDB0040101
Secondary Accession Numbers
  • HMDB40101
Metabolite Identification
Common Name2,4-Diethylthiazole
Description2,4-Diethylthiazole belongs to the class of organic compounds known as 2,4-disubstituted thiazoles. 2,4-disubstituted thiazoles are compounds containing a thiazole ring substituted at the positions 2 and 3. 2,4-Diethylthiazole has been detected, but not quantified in, several different foods, such as arabica coffees (Coffea arabica), mushrooms, common mushrooms (Agaricus bisporus), oyster mushrooms (Pleurotus ostreatus), and coffee and coffee products. This could make 2,4-diethylthiazole a potential biomarker for the consumption of these foods. Based on a literature review very few articles have been published on 2,4-Diethylthiazole.
Structure
Data?1677000461
MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0040101 (2,4-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
   -0.0997    0.6294    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.9803   -0.1553    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  6  1  0  0  0  0
  8  7  2  0  0  0  0
  9  5  1  0  0  0  0
  9  7  1  0  0  0  0
M  END
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3D MOL for HMDB0040101 (2,4-Diethylthiazole)

HMDB0040101
     RDKit          3D
2,4-Diethylthiazole
 20 20  0  0  0  0  0  0  0  0999 V2000
    2.8289    0.6613    0.6374 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1194    0.5778   -0.6930 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9380   -0.3590   -0.5506 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0935   -1.7006   -0.7959 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5043   -2.2742   -0.4972 S   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2372   -0.7794   -0.0882 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6724   -0.5500    0.2953 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8495    0.9111    0.5643 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2378    0.0557   -0.2014 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.2845    1.3302    1.3194 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8683   -0.3911    1.0357 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8787    1.0036    0.5018 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7654    0.2560   -1.5216 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7768    1.6056   -0.9394 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0098   -2.2337   -1.1006 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9221   -1.1851    1.1690 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3596   -0.8282   -0.5361 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6762    1.3568   -0.0381 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9456    1.5142    0.3688 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1587    1.0289    1.6357 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  1  0
  6  7  1  0
  7  8  1  0
  6  9  2  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 HMDB0040101 (2,4-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
   -0.0997    0.6294    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.9803   -0.1553    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  6  1  0  0  0  0
  8  7  2  0  0  0  0
  9  5  1  0  0  0  0
  9  7  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0040101

> <DATABASE_NAME>
hmdb

> <SMILES>
CCC1=NC(CC)=CS1

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

> <INCHI_KEY>
IAEOVWDULPWPSJ-UHFFFAOYSA-N

> <FORMULA>
C7H11NS

> <MOLECULAR_WEIGHT>
141.234

> <EXACT_MASS>
141.061220047

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_AVERAGE_POLARIZABILITY>
16.14348558895172

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2,4-diethyl-1,3-thiazole

> <ALOGPS_LOGP>
3.24

> <JCHEM_LOGP>
2.2875451899999995

> <ALOGPS_LOGS>
-2.29

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
3.2567058140087912

> <JCHEM_POLAR_SURFACE_AREA>
12.89

> <JCHEM_REFRACTIVITY>
39.5524

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
7.26e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2,4-diethyl-1,3-thiazole

> <JCHEM_VEBER_RULE>
1

$$$$
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3D-SDF for HMDB0040101 (2,4-Diethylthiazole)

HMDB0040101
     RDKit          3D
2,4-Diethylthiazole
 20 20  0  0  0  0  0  0  0  0999 V2000
    2.8289    0.6613    0.6374 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1194    0.5778   -0.6930 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9380   -0.3590   -0.5506 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0935   -1.7006   -0.7959 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5043   -2.2742   -0.4972 S   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2372   -0.7794   -0.0882 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6724   -0.5500    0.2953 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8495    0.9111    0.5643 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2378    0.0557   -0.2014 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.2845    1.3302    1.3194 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8683   -0.3911    1.0357 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8787    1.0036    0.5018 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7654    0.2560   -1.5216 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7768    1.6056   -0.9394 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0098   -2.2337   -1.1006 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9221   -1.1851    1.1690 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3596   -0.8282   -0.5361 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6762    1.3568   -0.0381 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9456    1.5142    0.3688 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1587    1.0289    1.6357 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  1  0
  6  7  1  0
  7  8  1  0
  6  9  2  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 HMDB0040101 (2,4-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      -0.186   1.175   0.000  0.00  0.00           N+0
HETATM    9  S   UNK     0       1.830  -0.290   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    9                                                       
CONECT    6    3    5    8                                                  
CONECT    7    4    8    9                                                  
CONECT    8    6    7                                                       
CONECT    9    5    7                                                       
MASTER        0    0    0    0    0    0    0    0    9    0   18    0
END
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3D PDB for HMDB0040101 (2,4-Diethylthiazole)

COMPND    HMDB0040101
HETATM    1  C1  UNL     1       2.829   0.661   0.637  1.00  0.00           C  
HETATM    2  C2  UNL     1       2.119   0.578  -0.693  1.00  0.00           C  
HETATM    3  C3  UNL     1       0.938  -0.359  -0.551  1.00  0.00           C  
HETATM    4  C4  UNL     1       1.094  -1.701  -0.796  1.00  0.00           C  
HETATM    5  S1  UNL     1      -0.504  -2.274  -0.497  1.00  0.00           S  
HETATM    6  C5  UNL     1      -1.237  -0.779  -0.088  1.00  0.00           C  
HETATM    7  C6  UNL     1      -2.672  -0.550   0.295  1.00  0.00           C  
HETATM    8  C7  UNL     1      -2.850   0.911   0.564  1.00  0.00           C  
HETATM    9  N1  UNL     1      -0.238   0.056  -0.201  1.00  0.00           N  
HETATM   10  H1  UNL     1       2.284   1.330   1.319  1.00  0.00           H  
HETATM   11  H2  UNL     1       2.868  -0.391   1.036  1.00  0.00           H  
HETATM   12  H3  UNL     1       3.879   1.004   0.502  1.00  0.00           H  
HETATM   13  H4  UNL     1       2.765   0.256  -1.522  1.00  0.00           H  
HETATM   14  H5  UNL     1       1.777   1.606  -0.939  1.00  0.00           H  
HETATM   15  H6  UNL     1       2.010  -2.234  -1.101  1.00  0.00           H  
HETATM   16  H7  UNL     1      -2.922  -1.185   1.169  1.00  0.00           H  
HETATM   17  H8  UNL     1      -3.360  -0.828  -0.536  1.00  0.00           H  
HETATM   18  H9  UNL     1      -3.676   1.357  -0.038  1.00  0.00           H  
HETATM   19  H10 UNL     1      -1.946   1.514   0.369  1.00  0.00           H  
HETATM   20  H11 UNL     1      -3.159   1.029   1.636  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
CONECT    6    7    9    9
CONECT    7    8   16   17
CONECT    8   18   19   20
END
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SMILES for HMDB0040101 (2,4-Diethylthiazole)

CCC1=NC(CC)=CS1
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INCHI for HMDB0040101 (2,4-Diethylthiazole)

InChI=1S/C7H11NS/c1-3-6-5-9-7(4-2)8-6/h5H,3-4H2,1-2H3
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View in JSmolView Stereo Labels
Synonyms
ValueSource
2,4-Diethyl-1,3-thiazoleHMDB
Chemical FormulaC7H11NS
Average Molecular Weight141.234
Monoisotopic Molecular Weight141.061220047
IUPAC Name2,4-diethyl-1,3-thiazole
Traditional Name2,4-diethyl-1,3-thiazole
CAS Registry Number32272-49-4
SMILES
CCC1=NC(CC)=CS1
InChI Identifier
InChI=1S/C7H11NS/c1-3-6-5-9-7(4-2)8-6/h5H,3-4H2,1-2H3
InChI KeyIAEOVWDULPWPSJ-UHFFFAOYSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as 2,4-disubstituted thiazoles. 2,4-Disubstituted thiazoles are compounds containing a thiazole ring substituted at the positions 2 and 3.
KingdomOrganic compounds
Super ClassOrganoheterocyclic compounds
ClassAzoles
Sub ClassThiazoles
Direct Parent2,4-disubstituted thiazoles
Alternative Parents
Substituents
  • 2,4-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 effectNot Available
Disposition
Biological locationRoute of exposureSource
ProcessNot Available
Role
Biological role
Physical Properties
StateNot Available
Experimental Molecular Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling Point192.00 to 193.00 °C. @ 760.00 mm Hg (est)The Good Scents Company Information System
Water Solubility197.8 mg/L @ 25 °C (est)The Good Scents Company Information System
LogP1.380 (est)The Good Scents Company Information System
Experimental Chromatographic PropertiesNot Available
Predicted Molecular Properties
PropertyValueSource
Water Solubility0.73 g/LALOGPS
logP3.24ALOGPS
logP2.29ChemAxon
logS-2.3ALOGPS
pKa (Strongest Basic)3.26ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count1ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area12.89 ŲChemAxon
Rotatable Bond Count2ChemAxon
Refractivity39.55 m³·mol⁻¹ChemAxon
Polarizability16.14 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]+129.22531661259
DarkChem[M-H]-127.07731661259
DeepCCS[M+H]+132.53530932474
DeepCCS[M-H]-130.08530932474
DeepCCS[M-2H]-166.50630932474
DeepCCS[M+Na]+141.33730932474
AllCCS[M+H]+129.432859911
AllCCS[M+H-H2O]+124.932859911
AllCCS[M+NH4]+133.632859911
AllCCS[M+Na]+134.832859911
AllCCS[M-H]-133.232859911
AllCCS[M+Na-2H]-135.532859911
AllCCS[M+HCOO]-138.032859911

Predicted Retention Times

Underivatized

Chromatographic MethodRetention TimeReference
Measured using a Waters Acquity ultraperformance liquid chromatography (UPLC) ethylene-bridged hybrid (BEH) C18 column (100 mm × 2.1 mm; 1.7 μmparticle diameter). Predicted by Afia on May 17, 2022. 4.18 minutes32390414
Predicted by Siyang on May 30, 202214.7577 minutes33406817
Predicted by Siyang using ReTip algorithm on June 8, 20221.22 minutes32390414
AjsUoB = Accucore 150 Amide HILIC with 10mM Ammonium Formate, 0.1% Formic Acid62.3 seconds40023050
Fem_Long = Waters ACQUITY UPLC HSS T3 C18 with Water:MeOH and 0.1% Formic Acid1717.1 seconds40023050
Fem_Lipids = Ascentis Express C18 with (60:40 water:ACN):(90:10 IPA:ACN) and 10mM NH4COOH + 0.1% Formic Acid570.3 seconds40023050
Life_Old = Waters ACQUITY UPLC BEH C18 with Water:(20:80 acetone:ACN) and 0.1% Formic Acid204.2 seconds40023050
Life_New = RP Waters ACQUITY UPLC HSS T3 C18 with Water:(30:70 MeOH:ACN) and 0.1% Formic Acid368.9 seconds40023050
RIKEN = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid138.4 seconds40023050
Eawag_XBridgeC18 = XBridge C18 3.5u 2.1x50 mm with Water:MeOH and 0.1% Formic Acid533.2 seconds40023050
BfG_NTS_RP1 =Agilent Zorbax Eclipse Plus C18 (2.1 mm x 150 mm, 3.5 um) with Water:ACN and 0.1% Formic Acid532.6 seconds40023050
HILIC_BDD_2 = Merck SeQuant ZIC-HILIC with ACN(0.1% formic acid):water(16 mM ammonium formate)86.9 seconds40023050
UniToyama_Atlantis = RP Waters Atlantis T3 (2.1 x 150 mm, 5 um) with ACN:Water and 0.1% Formic Acid1116.0 seconds40023050
BDD_C18 = Hypersil Gold 1.9µm C18 with Water:ACN and 0.1% Formic Acid451.2 seconds40023050
UFZ_Phenomenex = Kinetex Core-Shell C18 2.6 um, 3.0 x 100 mm, Phenomenex with Water:MeOH and 0.1% Formic Acid1238.0 seconds40023050
SNU_RIKEN_POS = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid394.8 seconds40023050
RPMMFDA = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid332.7 seconds40023050
MTBLS87 = Merck SeQuant ZIC-pHILIC column with ACN:Water and :ammonium carbonate479.4 seconds40023050
KI_GIAR_zic_HILIC_pH2_7 = Merck SeQuant ZIC-HILIC with ACN:Water and 0.1% FA458.8 seconds40023050
Meister zic-pHILIC pH9.3 = Merck SeQuant ZIC-pHILIC column with ACN:Water 5mM NH4Ac pH9.3 and 5mM ammonium acetate in water50.7 seconds40023050

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
2,4-DiethylthiazoleCCC1=NC(CC)=CS11406.0Standard polar33892256
2,4-DiethylthiazoleCCC1=NC(CC)=CS11063.0Standard non polar33892256
2,4-DiethylthiazoleCCC1=NC(CC)=CS11059.6Semi standard non polar33892256
Spectra
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 IDFDB019788
KNApSAcK IDNot Available
Chemspider ID109285
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound122576
PDB IDNot Available
ChEBI IDNot Available
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB IDNot Available
Good Scents IDrw1520791
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.. .