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Showing metabocard for 2-(1-Methylpropyl)thiazole (HMDB0037140)

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Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2012-09-11 22:23:09 UTC
Update Date2023-02-21 17:25:37 UTC
HMDB IDHMDB0037140
Secondary Accession Numbers
  • HMDB37140
Metabolite Identification
Common Name2-(1-Methylpropyl)thiazole
Description2-(1-Methylpropyl)thiazole belongs to the class of organic compounds known as thiazoles. These are heterocyclic compounds containing a five-member aromatic ring made up of one sulfur atom, one nitrogen, and three carbon atoms. 2-(1-Methylpropyl)thiazole is a green, herbal, and pepper tasting compound. Based on a literature review very few articles have been published on 2-(1-Methylpropyl)thiazole.
Structure
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MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0037140 (2-(1-Methylpropyl)thiazole)


  Mrv0541 02241208532D          

  9  9  0  0  0  0            999 V2000
   -0.6542    1.0098    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4779    1.0098    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7347    0.2258    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0730   -0.2629    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4071    0.2258    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3081   -0.1860    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0195    0.2258    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3081   -1.0098    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7347   -0.1860    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  5  2  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  7  9  1  0  0  0  0
M  END
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3D MOL for HMDB0037140 (2-(1-Methylpropyl)thiazole)

HMDB0037140
     RDKit          3D
2-(1-Methylpropyl)thiazole
 20 20  0  0  0  0  0  0  0  0999 V2000
   -1.1338    1.9569   -0.1506 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5453    0.5468    0.2512 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8173   -0.4891   -0.5843 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2791   -1.8512   -0.1255 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6528   -0.3014   -0.3151 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2458   -0.4324    0.8513 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.5219   -0.2445    0.9579 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2165    0.0902   -0.1738 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9504    0.1121   -1.3450 S   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0364    1.9276   -0.2984 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3913    2.6610    0.6666 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6231    2.1714   -1.1034 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6405    0.4259    0.1145 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2385    0.3832    1.3032 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9757   -0.3059   -1.6539 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4361   -2.5449    0.0639 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9364   -2.2549   -0.9259 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8898   -1.7906    0.8107 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0574   -0.3454    1.9223 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2983    0.2851   -0.2658 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  3  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9  5  1  0
  1 10  1  0
  1 11  1  0
  1 12  1  0
  2 13  1  0
  2 14  1  0
  3 15  1  0
  4 16  1  0
  4 17  1  0
  4 18  1  0
  7 19  1  0
  8 20  1  0
M  END
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3D SDF for HMDB0037140 (2-(1-Methylpropyl)thiazole)


  Mrv0541 02241208532D          

  9  9  0  0  0  0            999 V2000
   -0.6542    1.0098    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4779    1.0098    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7347    0.2258    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0730   -0.2629    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4071    0.2258    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3081   -0.1860    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0195    0.2258    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3081   -1.0098    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7347   -0.1860    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  5  2  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  7  9  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0037140

> <DATABASE_NAME>
hmdb

> <SMILES>
CCC(C)C1=NC=CS1

> <INCHI_IDENTIFIER>
InChI=1S/C7H11NS/c1-3-6(2)7-8-4-5-9-7/h4-6H,3H2,1-2H3

> <INCHI_KEY>
MHJSWOZJMPIGJQ-UHFFFAOYSA-N

> <FORMULA>
C7H11NS

> <MOLECULAR_WEIGHT>
141.234

> <EXACT_MASS>
141.061220047

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_AVERAGE_POLARIZABILITY>
15.76280669748983

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-(butan-2-yl)-1,3-thiazole

> <ALOGPS_LOGP>
3.06

> <JCHEM_LOGP>
2.443194117333333

> <ALOGPS_LOGS>
-2.33

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
3.3412978602391545

> <JCHEM_POLAR_SURFACE_AREA>
12.89

> <JCHEM_REFRACTIVITY>
39.509499999999996

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
6.67e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-(sec-butyl)thiazole

> <JCHEM_VEBER_RULE>
1

$$$$
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3D-SDF for HMDB0037140 (2-(1-Methylpropyl)thiazole)

HMDB0037140
     RDKit          3D
2-(1-Methylpropyl)thiazole
 20 20  0  0  0  0  0  0  0  0999 V2000
   -1.1338    1.9569   -0.1506 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5453    0.5468    0.2512 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8173   -0.4891   -0.5843 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2791   -1.8512   -0.1255 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6528   -0.3014   -0.3151 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2458   -0.4324    0.8513 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.5219   -0.2445    0.9579 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2165    0.0902   -0.1738 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9504    0.1121   -1.3450 S   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0364    1.9276   -0.2984 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3913    2.6610    0.6666 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6231    2.1714   -1.1034 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6405    0.4259    0.1145 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2385    0.3832    1.3032 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9757   -0.3059   -1.6539 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4361   -2.5449    0.0639 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9364   -2.2549   -0.9259 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8898   -1.7906    0.8107 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0574   -0.3454    1.9223 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2983    0.2851   -0.2658 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  3  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9  5  1  0
  1 10  1  0
  1 11  1  0
  1 12  1  0
  2 13  1  0
  2 14  1  0
  3 15  1  0
  4 16  1  0
  4 17  1  0
  4 18  1  0
  7 19  1  0
  8 20  1  0
M  END
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PDB for HMDB0037140 (2-(1-Methylpropyl)thiazole)

HEADER    PROTEIN                                 24-FEB-12   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   24-FEB-12         0                                  
HETATM    1  N   UNK     0      -1.221   1.885   0.000  0.00  0.00           N+0
HETATM    2  C   UNK     0      -2.759   1.885   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -3.238   0.421   0.000  0.00  0.00           C+0
HETATM    4  S   UNK     0      -2.003  -0.491   0.000  0.00  0.00           S+0
HETATM    5  C   UNK     0      -0.760   0.421   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       0.575  -0.347   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       1.903   0.421   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       0.575  -1.885   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       3.238  -0.347   0.000  0.00  0.00           C+0
CONECT    1    2    5                                                       
CONECT    2    1    3                                                       
CONECT    3    2    4                                                       
CONECT    4    3    5                                                       
CONECT    5    1    4    6                                                  
CONECT    6    5    7    8                                                  
CONECT    7    6    9                                                       
CONECT    8    6                                                            
CONECT    9    7                                                            
MASTER        0    0    0    0    0    0    0    0    9    0   18    0
END
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3D PDB for HMDB0037140 (2-(1-Methylpropyl)thiazole)

COMPND    HMDB0037140
HETATM    1  C1  UNL     1      -1.134   1.957  -0.151  1.00  0.00           C  
HETATM    2  C2  UNL     1      -1.545   0.547   0.251  1.00  0.00           C  
HETATM    3  C3  UNL     1      -0.817  -0.489  -0.584  1.00  0.00           C  
HETATM    4  C4  UNL     1      -1.279  -1.851  -0.125  1.00  0.00           C  
HETATM    5  C5  UNL     1       0.653  -0.301  -0.315  1.00  0.00           C  
HETATM    6  N1  UNL     1       1.246  -0.432   0.851  1.00  0.00           N  
HETATM    7  C6  UNL     1       2.522  -0.245   0.958  1.00  0.00           C  
HETATM    8  C7  UNL     1       3.217   0.090  -0.174  1.00  0.00           C  
HETATM    9  S1  UNL     1       1.950   0.112  -1.345  1.00  0.00           S  
HETATM   10  H1  UNL     1      -0.036   1.928  -0.298  1.00  0.00           H  
HETATM   11  H2  UNL     1      -1.391   2.661   0.667  1.00  0.00           H  
HETATM   12  H3  UNL     1      -1.623   2.171  -1.103  1.00  0.00           H  
HETATM   13  H4  UNL     1      -2.640   0.426   0.115  1.00  0.00           H  
HETATM   14  H5  UNL     1      -1.239   0.383   1.303  1.00  0.00           H  
HETATM   15  H6  UNL     1      -0.976  -0.306  -1.654  1.00  0.00           H  
HETATM   16  H7  UNL     1      -0.436  -2.545   0.064  1.00  0.00           H  
HETATM   17  H8  UNL     1      -1.936  -2.255  -0.926  1.00  0.00           H  
HETATM   18  H9  UNL     1      -1.890  -1.791   0.811  1.00  0.00           H  
HETATM   19  H10 UNL     1       3.057  -0.345   1.922  1.00  0.00           H  
HETATM   20  H11 UNL     1       4.298   0.285  -0.266  1.00  0.00           H  
CONECT    1    2   10   11   12
CONECT    2    3   13   14
CONECT    3    4    5   15
CONECT    4   16   17   18
CONECT    5    6    6    9
CONECT    6    7
CONECT    7    8    8   19
CONECT    8    9   20
END
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SMILES for HMDB0037140 (2-(1-Methylpropyl)thiazole)

CCC(C)C1=NC=CS1
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INCHI for HMDB0037140 (2-(1-Methylpropyl)thiazole)

InChI=1S/C7H11NS/c1-3-6(2)7-8-4-5-9-7/h4-6H,3H2,1-2H3
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View in JSmolView Stereo Labels
Synonyms
ValueSource
2-Sec-butylthiazoleHMDB
FEMA 3372HMDB
Chemical FormulaC7H11NS
Average Molecular Weight141.234
Monoisotopic Molecular Weight141.061220047
IUPAC Name2-(butan-2-yl)-1,3-thiazole
Traditional Name2-(sec-butyl)thiazole
CAS Registry Number18277-27-5
SMILES
CCC(C)C1=NC=CS1
InChI Identifier
InChI=1S/C7H11NS/c1-3-6(2)7-8-4-5-9-7/h4-6H,3H2,1-2H3
InChI KeyMHJSWOZJMPIGJQ-UHFFFAOYSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as thiazoles. These are heterocyclic compounds containing a five-member aromatic ring made up of one sulfur atom, one nitrogen, and three carbon atoms.
KingdomOrganic compounds
Super ClassOrganoheterocyclic compounds
ClassAzoles
Sub ClassThiazoles
Direct ParentThiazoles
Alternative Parents
Substituents
  • Heteroaromatic compound
  • Thiazole
  • 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
Source
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
Water Solubility0.67 g/LALOGPS
logP3.06ALOGPS
logP2.44ChemAxon
logS-2.3ALOGPS
pKa (Strongest Basic)3.34ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count1ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area12.89 ŲChemAxon
Rotatable Bond Count2ChemAxon
Refractivity39.51 m³·mol⁻¹ChemAxon
Polarizability15.76 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]+128.98531661259
DarkChem[M-H]-124.18831661259
DeepCCS[M+H]+136.2330932474
DeepCCS[M-H]-134.11930932474
DeepCCS[M-2H]-170.02130932474
DeepCCS[M+Na]+144.82630932474
AllCCS[M+H]+128.532859911
AllCCS[M+H-H2O]+124.032859911
AllCCS[M+NH4]+132.732859911
AllCCS[M+Na]+133.932859911
AllCCS[M-H]-132.132859911
AllCCS[M+Na-2H]-134.432859911
AllCCS[M+HCOO]-136.932859911

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
2-(1-Methylpropyl)thiazoleCCC(C)C1=NC=CS11388.6Standard polar33892256
2-(1-Methylpropyl)thiazoleCCC(C)C1=NC=CS11020.2Standard non polar33892256
2-(1-Methylpropyl)thiazoleCCC(C)C1=NC=CS11030.8Semi standard non polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted GC-MSPredicted GC-MS Spectrum - 2-(1-Methylpropyl)thiazole GC-MS (Non-derivatized) - 70eV, Positivesplash10-03fr-5900000000-74625c8432368dab6f972017-09-01Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 2-(1-Methylpropyl)thiazole 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-(1-Methylpropyl)thiazole 10V, Positive-QTOFsplash10-0006-1900000000-c76ed5a4323a6b4291d32016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-(1-Methylpropyl)thiazole 20V, Positive-QTOFsplash10-0006-1900000000-473c30ee22f273e0811b2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-(1-Methylpropyl)thiazole 40V, Positive-QTOFsplash10-066r-9000000000-38847b14b500bf761a562016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-(1-Methylpropyl)thiazole 10V, Negative-QTOFsplash10-0006-2900000000-f9f1d96126f1ffbd9c6d2016-08-04Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-(1-Methylpropyl)thiazole 20V, Negative-QTOFsplash10-0006-7900000000-77c47bf92d35383951702016-08-04Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-(1-Methylpropyl)thiazole 40V, Negative-QTOFsplash10-052g-9000000000-330c5b80bc5351f7a00a2016-08-04Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-(1-Methylpropyl)thiazole 10V, Negative-QTOFsplash10-0006-0900000000-9d1e7fd67f101304e2832021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-(1-Methylpropyl)thiazole 20V, Negative-QTOFsplash10-0596-9200000000-1d76a9b5ba41999667c62021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-(1-Methylpropyl)thiazole 40V, Negative-QTOFsplash10-053r-9000000000-dd916c92cf41536fb4dc2021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-(1-Methylpropyl)thiazole 10V, Positive-QTOFsplash10-0006-3900000000-c468e5653dbdbb1883ea2021-09-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-(1-Methylpropyl)thiazole 20V, Positive-QTOFsplash10-0006-6900000000-3c5d45fee939242959202021-09-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-(1-Methylpropyl)thiazole 40V, Positive-QTOFsplash10-0aou-9200000000-d11aef5850c16e132e3b2021-09-23Wishart 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 IDFDB016135
KNApSAcK IDNot Available
Chemspider ID453179
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound519539
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. (). Yannai, Shmuel. (2004) Dictionary of food compounds with CD-ROM: Additives, flavors, and ingredients. Boca Raton: Chapman & Hall/CRC.. .