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Showing metabocard for 1-(5-Methyl-2-thienyl)-1-propanone (HMDB0040231)

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Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2012-09-12 01:46:04 UTC
Update Date2023-02-21 17:27:59 UTC
HMDB IDHMDB0040231
Secondary Accession Numbers
  • HMDB40231
Metabolite Identification
Common Name1-(5-Methyl-2-thienyl)-1-propanone
Description1-(5-Methyl-2-thienyl)-1-propanone belongs to the class of organic compounds known as aryl alkyl ketones. These are ketones have the generic structure RC(=O)R', where R = aryl group and R'=alkyl group. Based on a literature review very few articles have been published on 1-(5-Methyl-2-thienyl)-1-propanone.
Structure
Data?1677000479
MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0040231 (1-(5-Methyl-2-thienyl)-1-propanone)


  Mrv0541 05061311422D          

 10 10  0  0  0  0            999 V2000
    1.2822    3.1768    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
    1.2822    2.3518    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9803   -0.1553    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
    0.1553   -0.1553    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
    0.5678    1.1143    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1467    2.3518    0.0000 O   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
  5  4  1  0  0  0  0
  6  2  1  0  0  0  0
  6  4  2  0  0  0  0
  7  3  1  0  0  0  0
  8  5  2  0  0  0  0
  8  7  1  0  0  0  0
  9  7  2  0  0  0  0
 10  6  1  0  0  0  0
 10  8  1  0  0  0  0
M  END
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3D MOL for HMDB0040231 (1-(5-Methyl-2-thienyl)-1-propanone)

HMDB0040231
     RDKit          3D
1-(5-Methyl-2-thienyl)-1-propanone
 20 20  0  0  0  0  0  0  0  0999 V2000
   -3.2670   -0.6550   -0.0095 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5217    0.5804   -0.4742 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3673    0.1883   -1.2786 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5407   -0.1170   -2.4866 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0162    0.1497   -0.6869 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3527    0.4474    0.5970 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6487    0.3388    0.9028 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5079   -0.0601   -0.0836 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9993   -0.2576    0.0113 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4636   -0.2709   -1.4170 S   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7785   -0.4723    0.9496 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5632   -1.5188    0.1158 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0392   -0.9917   -0.7207 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2692    1.2634    0.3636 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2415    1.1575   -1.1168 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4260    0.7657    1.3243 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0623    0.5536    1.9126 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5596    0.6231   -0.3274 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2235   -0.5446    1.0462 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2128   -1.1800   -0.6033 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
  3  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  8 10  1  0
 10  5  1  0
  1 11  1  0
  1 12  1  0
  1 13  1  0
  2 14  1  0
  2 15  1  0
  6 16  1  0
  7 17  1  0
  9 18  1  0
  9 19  1  0
  9 20  1  0
M  END
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3D SDF for HMDB0040231 (1-(5-Methyl-2-thienyl)-1-propanone)


  Mrv0541 05061311422D          

 10 10  0  0  0  0            999 V2000
    1.2822    3.1768    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
    1.2822    2.3518    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9803   -0.1553    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
    0.1553   -0.1553    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
    0.5678    1.1143    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1467    2.3518    0.0000 O   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
  5  4  1  0  0  0  0
  6  2  1  0  0  0  0
  6  4  2  0  0  0  0
  7  3  1  0  0  0  0
  8  5  2  0  0  0  0
  8  7  1  0  0  0  0
  9  7  2  0  0  0  0
 10  6  1  0  0  0  0
 10  8  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0040231

> <DATABASE_NAME>
hmdb

> <SMILES>
CCC(=O)C1=CC=C(C)S1

> <INCHI_IDENTIFIER>
InChI=1S/C8H10OS/c1-3-7(9)8-5-4-6(2)10-8/h4-5H,3H2,1-2H3

> <INCHI_KEY>
ROPOMQPSWIOWSN-UHFFFAOYSA-N

> <FORMULA>
C8H10OS

> <MOLECULAR_WEIGHT>
154.229

> <EXACT_MASS>
154.045235632

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_AVERAGE_POLARIZABILITY>
17.03542206788768

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
1-(5-methylthiophen-2-yl)propan-1-one

> <ALOGPS_LOGP>
2.23

> <JCHEM_LOGP>
2.7901713640000003

> <ALOGPS_LOGS>
-2.51

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
15.749688665682651

> <JCHEM_PKA_STRONGEST_BASIC>
-7.802911227283554

> <JCHEM_POLAR_SURFACE_AREA>
17.07

> <JCHEM_REFRACTIVITY>
43.0339

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.71e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
1-(5-methylthiophen-2-yl)propan-1-one

> <JCHEM_VEBER_RULE>
1

$$$$
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3D-SDF for HMDB0040231 (1-(5-Methyl-2-thienyl)-1-propanone)

HMDB0040231
     RDKit          3D
1-(5-Methyl-2-thienyl)-1-propanone
 20 20  0  0  0  0  0  0  0  0999 V2000
   -3.2670   -0.6550   -0.0095 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5217    0.5804   -0.4742 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3673    0.1883   -1.2786 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5407   -0.1170   -2.4866 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0162    0.1497   -0.6869 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3527    0.4474    0.5970 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6487    0.3388    0.9028 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5079   -0.0601   -0.0836 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9993   -0.2576    0.0113 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4636   -0.2709   -1.4170 S   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7785   -0.4723    0.9496 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5632   -1.5188    0.1158 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0392   -0.9917   -0.7207 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2692    1.2634    0.3636 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2415    1.1575   -1.1168 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4260    0.7657    1.3243 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0623    0.5536    1.9126 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5596    0.6231   -0.3274 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2235   -0.5446    1.0462 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2128   -1.1800   -0.6033 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
  3  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  8 10  1  0
 10  5  1  0
  1 11  1  0
  1 12  1  0
  1 13  1  0
  2 14  1  0
  2 15  1  0
  6 16  1  0
  7 17  1  0
  9 18  1  0
  9 19  1  0
  9 20  1  0
M  END
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PDB for HMDB0040231 (1-(5-Methyl-2-thienyl)-1-propanone)

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   5.930   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -0.615  -1.536   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       2.393   4.390   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       1.830  -0.290   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       0.290  -0.290   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       1.060   3.620   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       1.060   2.080   0.000  0.00  0.00           C+0
HETATM    9  O   UNK     0      -0.274   4.390   0.000  0.00  0.00           O+0
HETATM   10  S   UNK     0      -0.186   1.175   0.000  0.00  0.00           S+0
CONECT    1    3                                                            
CONECT    2    6                                                            
CONECT    3    1    7                                                       
CONECT    4    5    6                                                       
CONECT    5    4    8                                                       
CONECT    6    2    4   10                                                  
CONECT    7    3    8    9                                                  
CONECT    8    5    7   10                                                  
CONECT    9    7                                                            
CONECT   10    6    8                                                       
MASTER        0    0    0    0    0    0    0    0   10    0   20    0
END
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3D PDB for HMDB0040231 (1-(5-Methyl-2-thienyl)-1-propanone)

COMPND    HMDB0040231
HETATM    1  C1  UNL     1      -3.267  -0.655  -0.010  1.00  0.00           C  
HETATM    2  C2  UNL     1      -2.522   0.580  -0.474  1.00  0.00           C  
HETATM    3  C3  UNL     1      -1.367   0.188  -1.279  1.00  0.00           C  
HETATM    4  O1  UNL     1      -1.541  -0.117  -2.487  1.00  0.00           O  
HETATM    5  C4  UNL     1      -0.016   0.150  -0.687  1.00  0.00           C  
HETATM    6  C5  UNL     1       0.353   0.447   0.597  1.00  0.00           C  
HETATM    7  C6  UNL     1       1.649   0.339   0.903  1.00  0.00           C  
HETATM    8  C7  UNL     1       2.508  -0.060  -0.084  1.00  0.00           C  
HETATM    9  C8  UNL     1       3.999  -0.258   0.011  1.00  0.00           C  
HETATM   10  S1  UNL     1       1.464  -0.271  -1.417  1.00  0.00           S  
HETATM   11  H1  UNL     1      -3.779  -0.472   0.950  1.00  0.00           H  
HETATM   12  H2  UNL     1      -2.563  -1.519   0.116  1.00  0.00           H  
HETATM   13  H3  UNL     1      -4.039  -0.992  -0.721  1.00  0.00           H  
HETATM   14  H4  UNL     1      -2.269   1.263   0.364  1.00  0.00           H  
HETATM   15  H5  UNL     1      -3.242   1.158  -1.117  1.00  0.00           H  
HETATM   16  H6  UNL     1      -0.426   0.766   1.324  1.00  0.00           H  
HETATM   17  H7  UNL     1       2.062   0.554   1.913  1.00  0.00           H  
HETATM   18  H8  UNL     1       4.560   0.623  -0.327  1.00  0.00           H  
HETATM   19  H9  UNL     1       4.224  -0.545   1.046  1.00  0.00           H  
HETATM   20  H10 UNL     1       4.213  -1.180  -0.603  1.00  0.00           H  
CONECT    1    2   11   12   13
CONECT    2    3   14   15
CONECT    3    4    4    5
CONECT    5    6    6   10
CONECT    6    7   16
CONECT    7    8    8   17
CONECT    8    9   10
CONECT    9   18   19   20
END
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SMILES for HMDB0040231 (1-(5-Methyl-2-thienyl)-1-propanone)

CCC(=O)C1=CC=C(C)S1
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INCHI for HMDB0040231 (1-(5-Methyl-2-thienyl)-1-propanone)

InChI=1S/C8H10OS/c1-3-7(9)8-5-4-6(2)10-8/h4-5H,3H2,1-2H3
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View in JSmolView Stereo Labels
Synonyms
ValueSource
1-(2-Methyl-5-thienyi)-1-propanoneHMDB
1-(5-Methylthien-2-yl)propan-1-oneHMDB
1-(5-Methylthiophen-2-yl)propan-1-oneHMDB
2-Methyl-5-propanoylthiopheneHMDB
2-Methyl-5-propionylthiopheneHMDB
Thiophene, 2-methyl-5-propionylHMDB
Chemical FormulaC8H10OS
Average Molecular Weight154.229
Monoisotopic Molecular Weight154.045235632
IUPAC Name1-(5-methylthiophen-2-yl)propan-1-one
Traditional Name1-(5-methylthiophen-2-yl)propan-1-one
CAS Registry Number59303-13-8
SMILES
CCC(=O)C1=CC=C(C)S1
InChI Identifier
InChI=1S/C8H10OS/c1-3-7(9)8-5-4-6(2)10-8/h4-5H,3H2,1-2H3
InChI KeyROPOMQPSWIOWSN-UHFFFAOYSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as aryl alkyl ketones. These are ketones have the generic structure RC(=O)R', where R = aryl group and R'=alkyl group.
KingdomOrganic compounds
Super ClassOrganic oxygen compounds
ClassOrganooxygen compounds
Sub ClassCarbonyl compounds
Direct ParentAryl alkyl ketones
Alternative Parents
Substituents
  • Aryl alkyl ketone
  • 2,5-disubstituted thiophene
  • Heteroaromatic compound
  • Thiophene
  • Organoheterocyclic compound
  • Organic oxide
  • Hydrocarbon derivative
  • Aromatic heteromonocyclic compound
Molecular FrameworkAromatic heteromonocyclic compounds
External DescriptorsNot Available
Ontology
Physiological effectNot Available
Disposition
Biological locationSource
ProcessNot Available
Role
Biological roleIndustrial application
Physical Properties
StateSolid
Experimental Molecular Properties
PropertyValueReference
Melting Point31 °CNot Available
Boiling Point251.00 to 252.00 °C. @ 760.00 mm Hg (est)The Good Scents Company Information System
Water Solubility499.9 mg/L @ 25 °C (est)The Good Scents Company Information System
LogP2.244 (est)The Good Scents Company Information System
Experimental Chromatographic PropertiesNot Available
Predicted Molecular Properties
PropertyValueSource
Water Solubility0.47 g/LALOGPS
logP2.23ALOGPS
logP2.79ChemAxon
logS-2.5ALOGPS
pKa (Strongest Acidic)15.75ChemAxon
pKa (Strongest Basic)-7.8ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count1ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area17.07 ŲChemAxon
Rotatable Bond Count2ChemAxon
Refractivity43.03 m³·mol⁻¹ChemAxon
Polarizability17.04 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]+133.5231661259
DarkChem[M-H]-130.13631661259
DeepCCS[M+H]+138.57330932474
DeepCCS[M-H]-135.99930932474
DeepCCS[M-2H]-171.88430932474
DeepCCS[M+Na]+147.26330932474
AllCCS[M+H]+129.232859911
AllCCS[M+H-H2O]+124.632859911
AllCCS[M+NH4]+133.432859911
AllCCS[M+Na]+134.632859911
AllCCS[M-H]-133.132859911
AllCCS[M+Na-2H]-134.832859911
AllCCS[M+HCOO]-136.732859911

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
1-(5-Methyl-2-thienyl)-1-propanoneCCC(=O)C1=CC=C(C)S11895.3Standard polar33892256
1-(5-Methyl-2-thienyl)-1-propanoneCCC(=O)C1=CC=C(C)S11246.2Standard non polar33892256
1-(5-Methyl-2-thienyl)-1-propanoneCCC(=O)C1=CC=C(C)S11277.5Semi standard non polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Experimental GC-MSGC-MS Spectrum - 1-(5-Methyl-2-thienyl)-1-propanone EI-B (Non-derivatized)splash10-0fb9-4900000000-b9ecb96d90cba0c1ee5a2017-09-12HMDB team, MONA, MassBankView Spectrum
Experimental GC-MSGC-MS Spectrum - 1-(5-Methyl-2-thienyl)-1-propanone EI-B (Non-derivatized)splash10-0fb9-4900000000-b9ecb96d90cba0c1ee5a2018-05-18HMDB team, MONA, MassBankView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 1-(5-Methyl-2-thienyl)-1-propanone GC-MS (Non-derivatized) - 70eV, Positivesplash10-0fb9-9400000000-57f3400d76df1a9b24c72017-09-01Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 1-(5-Methyl-2-thienyl)-1-propanone 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 - 1-(5-Methyl-2-thienyl)-1-propanone 10V, Positive-QTOFsplash10-0a4i-0900000000-5e85a4b649949e77cb432017-09-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 1-(5-Methyl-2-thienyl)-1-propanone 20V, Positive-QTOFsplash10-0a4i-9700000000-633aaa3c9d4f58f447d42017-09-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 1-(5-Methyl-2-thienyl)-1-propanone 40V, Positive-QTOFsplash10-0f6t-9200000000-3275d39c655fcd045c292017-09-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 1-(5-Methyl-2-thienyl)-1-propanone 10V, Negative-QTOFsplash10-0udi-0900000000-d591ee9cc637ffe5ba3d2017-09-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 1-(5-Methyl-2-thienyl)-1-propanone 20V, Negative-QTOFsplash10-0udj-8900000000-8f3175f9856940bc6b182017-09-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 1-(5-Methyl-2-thienyl)-1-propanone 40V, Negative-QTOFsplash10-08gj-9100000000-b9f86e22c86a7da335a22017-09-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 1-(5-Methyl-2-thienyl)-1-propanone 10V, Negative-QTOFsplash10-0udj-4900000000-3da24068d89ae3a61b432021-09-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 1-(5-Methyl-2-thienyl)-1-propanone 20V, Negative-QTOFsplash10-0002-9000000000-0c13be151c8b7edd48a92021-09-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 1-(5-Methyl-2-thienyl)-1-propanone 40V, Negative-QTOFsplash10-0002-9000000000-aa2f532a8f6b029108d92021-09-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 1-(5-Methyl-2-thienyl)-1-propanone 10V, Positive-QTOFsplash10-0a4i-1900000000-98661aa9978319abc2062021-09-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 1-(5-Methyl-2-thienyl)-1-propanone 20V, Positive-QTOFsplash10-0a4i-9100000000-292711eada1c62abb3ba2021-09-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 1-(5-Methyl-2-thienyl)-1-propanone 40V, Positive-QTOFsplash10-01ot-9100000000-b38906c710098e07e6bc2021-09-24Wishart 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
  • Cytoplasm
  • Extracellular
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 IDFDB019946
KNApSAcK IDNot Available
Chemspider ID504500
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound580407
PDB IDNot Available
ChEBI IDNot Available
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB IDNot Available
Good Scents IDrw1120091
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.. .