Hmdb loader

Showing metabocard for 5-Methyl-2-thiophenecarboxaldehyde (HMDB0032431)

Jump To Section:
IdentificationTaxonomyOntologyPhysical propertiesSpectraBiological propertiesConcentrationsLinksReferencesXML
Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2012-09-11 17:49:46 UTC
Update Date2023-02-21 17:22:08 UTC
HMDB IDHMDB0032431
Secondary Accession Numbers
  • HMDB32431
Metabolite Identification
Common Name5-Methyl-2-thiophenecarboxaldehyde
Description5-Methyl-2-thiophenecarboxaldehyde, also known as 2-formyl-5-methylthiophene or 5-methyl-2-carboxaldehyde-thiophene, belongs to the class of organic compounds known as 2,5-disubstituted thiophenes. These are organic compounds containing a thiophene that is disubstituted at the C-2, and C5-positions. Based on a literature review very few articles have been published on 5-Methyl-2-thiophenecarboxaldehyde.
Structure
Data?1677000128
MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0032431 (5-Methyl-2-thiophenecarboxaldehyde)


  Mrv1652305271900002D          

  8  8  0  0  0  0            999 V2000
   -0.3297   -0.8227    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
    0.5678    1.9393    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    1.1143    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  2  1  0  0  0  0
  5  1  1  0  0  0  0
  5  2  2  0  0  0  0
  6  3  2  0  0  0  0
  6  4  1  0  0  0  0
  7  4  2  0  0  0  0
  8  5  1  0  0  0  0
  8  6  1  0  0  0  0
M  END
Download

3D MOL for HMDB0032431 (5-Methyl-2-thiophenecarboxaldehyde)

HMDB0032431
     RDKit          3D
5-Methyl-2-thiophenecarboxaldehyde
 14 14  0  0  0  0  0  0  0  0999 V2000
   -2.5632    0.2806    0.4979 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0868    0.1174    0.2227 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4918   -0.2945   -0.9375 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8420   -0.3666   -0.9580 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5092   -0.0213    0.1875 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9612   -0.0077    0.4441 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3643    0.3399    1.5574 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2477    0.3926    1.2545 S   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1042    0.5606   -0.4073 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0023   -0.6185    0.9290 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6393    1.1552    1.1977 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1241   -0.5512   -1.8092 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4451   -0.6868   -1.8391 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6422   -0.2996   -0.3396 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
  5  8  1  0
  8  2  1  0
  1  9  1  0
  1 10  1  0
  1 11  1  0
  3 12  1  0
  4 13  1  0
  6 14  1  0
M  END
Download

3D SDF for HMDB0032431 (5-Methyl-2-thiophenecarboxaldehyde)


  Mrv1652305271900002D          

  8  8  0  0  0  0            999 V2000
   -0.3297   -0.8227    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
    0.5678    1.9393    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    1.1143    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  2  1  0  0  0  0
  5  1  1  0  0  0  0
  5  2  2  0  0  0  0
  6  3  2  0  0  0  0
  6  4  1  0  0  0  0
  7  4  2  0  0  0  0
  8  5  1  0  0  0  0
  8  6  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0032431

> <DATABASE_NAME>
hmdb

> <SMILES>
CC1=CC=C(S1)C=O

> <INCHI_IDENTIFIER>
InChI=1S/C6H6OS/c1-5-2-3-6(4-7)8-5/h2-4H,1H3

> <INCHI_KEY>
VAUMDUIUEPIGHM-UHFFFAOYSA-N

> <FORMULA>
C6H6OS

> <MOLECULAR_WEIGHT>
126.176

> <EXACT_MASS>
126.013935504

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_ATOM_COUNT>
14

> <JCHEM_AVERAGE_POLARIZABILITY>
12.819103600703176

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
5-methylthiophene-2-carbaldehyde

> <ALOGPS_LOGP>
1.42

> <JCHEM_LOGP>
2.244490343

> <ALOGPS_LOGS>
-2.15

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-7.52031293885719

> <JCHEM_POLAR_SURFACE_AREA>
17.07

> <JCHEM_REFRACTIVITY>
34.5882

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
9.03e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
5-methylthiophene-2-carbaldehyde

> <JCHEM_VEBER_RULE>
1

$$$$
Download

3D-SDF for HMDB0032431 (5-Methyl-2-thiophenecarboxaldehyde)

HMDB0032431
     RDKit          3D
5-Methyl-2-thiophenecarboxaldehyde
 14 14  0  0  0  0  0  0  0  0999 V2000
   -2.5632    0.2806    0.4979 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0868    0.1174    0.2227 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4918   -0.2945   -0.9375 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8420   -0.3666   -0.9580 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5092   -0.0213    0.1875 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9612   -0.0077    0.4441 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3643    0.3399    1.5574 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2477    0.3926    1.2545 S   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1042    0.5606   -0.4073 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0023   -0.6185    0.9290 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6393    1.1552    1.1977 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1241   -0.5512   -1.8092 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4451   -0.6868   -1.8391 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6422   -0.2996   -0.3396 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
  5  8  1  0
  8  2  1  0
  1  9  1  0
  1 10  1  0
  1 11  1  0
  3 12  1  0
  4 13  1  0
  6 14  1  0
M  END
Download

PDB for HMDB0032431 (5-Methyl-2-thiophenecarboxaldehyde)

HEADER    PROTEIN                                 27-MAY-19   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   27-MAY-19         0                                  
HETATM    1  C   UNK     0      -0.615  -1.536   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       1.830  -0.290   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       2.306   1.175   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       1.060   3.620   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       0.290  -0.290   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  O   UNK     0      -0.274   4.390   0.000  0.00  0.00           O+0
HETATM    8  S   UNK     0      -0.186   1.175   0.000  0.00  0.00           S+0
CONECT    1    5                                                            
CONECT    2    3    5                                                       
CONECT    3    2    6                                                       
CONECT    4    6    7                                                       
CONECT    5    1    2    8                                                  
CONECT    6    3    4    8                                                  
CONECT    7    4                                                            
CONECT    8    5    6                                                       
MASTER        0    0    0    0    0    0    0    0    8    0   16    0
END
Download

3D PDB for HMDB0032431 (5-Methyl-2-thiophenecarboxaldehyde)

COMPND    HMDB0032431
HETATM    1  C1  UNL     1      -2.563   0.281   0.498  1.00  0.00           C  
HETATM    2  C2  UNL     1      -1.087   0.117   0.223  1.00  0.00           C  
HETATM    3  C3  UNL     1      -0.492  -0.295  -0.938  1.00  0.00           C  
HETATM    4  C4  UNL     1       0.842  -0.367  -0.958  1.00  0.00           C  
HETATM    5  C5  UNL     1       1.509  -0.021   0.187  1.00  0.00           C  
HETATM    6  C6  UNL     1       2.961  -0.008   0.444  1.00  0.00           C  
HETATM    7  O1  UNL     1       3.364   0.340   1.557  1.00  0.00           O  
HETATM    8  S1  UNL     1       0.248   0.393   1.255  1.00  0.00           S  
HETATM    9  H1  UNL     1      -3.104   0.561  -0.407  1.00  0.00           H  
HETATM   10  H2  UNL     1      -3.002  -0.619   0.929  1.00  0.00           H  
HETATM   11  H3  UNL     1      -2.639   1.155   1.198  1.00  0.00           H  
HETATM   12  H4  UNL     1      -1.124  -0.551  -1.809  1.00  0.00           H  
HETATM   13  H5  UNL     1       1.445  -0.687  -1.839  1.00  0.00           H  
HETATM   14  H6  UNL     1       3.642  -0.300  -0.340  1.00  0.00           H  
CONECT    1    2    9   10   11
CONECT    2    3    3    8
CONECT    3    4   12
CONECT    4    5    5   13
CONECT    5    6    8
CONECT    6    7    7   14
END
Download

SMILES for HMDB0032431 (5-Methyl-2-thiophenecarboxaldehyde)

CC1=CC=C(S1)C=O
Download

INCHI for HMDB0032431 (5-Methyl-2-thiophenecarboxaldehyde)

InChI=1S/C6H6OS/c1-5-2-3-6(4-7)8-5/h2-4H,1H3
Download
View in JSmolView Stereo Labels
Synonyms
ValueSource
2-Formyl-5-methylthiopheneHMDB
5-Methyl-2-carboxaldehyde-thiopheneHMDB
5-Methyl-2-formylthiopheneHMDB
5-Methyl-2-thenaldehydeHMDB
5-Methyl-2-thiophencarboxaldehydeHMDB
5-METHYL-2-thiophene-carboxaldehydeHMDB
5-Methyl-2-thiophenecarbaldehydeHMDB
5-Methylthiophene-2-aldehydeHMDB
5-Methylthiophene-2-carbaldehydeHMDB
5-Methylthiophene-2-carboxaldehydeHMDB
Thiophen-2-carboxaldehyde, 5-methylHMDB
Thiophene, 2-methyl, 5-formylHMDB
Chemical FormulaC6H6OS
Average Molecular Weight126.176
Monoisotopic Molecular Weight126.013935504
IUPAC Name5-methylthiophene-2-carbaldehyde
Traditional Name5-methylthiophene-2-carbaldehyde
CAS Registry Number13679-70-4
SMILES
CC1=CC=C(S1)C=O
InChI Identifier
InChI=1S/C6H6OS/c1-5-2-3-6(4-7)8-5/h2-4H,1H3
InChI KeyVAUMDUIUEPIGHM-UHFFFAOYSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as 2,5-disubstituted thiophenes. These are organic compounds containing a thiophene that is disubstituted at the C-2, and C5-positions.
KingdomOrganic compounds
Super ClassOrganoheterocyclic compounds
ClassThiophenes
Sub Class2,5-disubstituted thiophenes
Direct Parent2,5-disubstituted thiophenes
Alternative Parents
Substituents
  • 2,5-disubstituted thiophene
  • Aryl-aldehyde
  • Heteroaromatic compound
  • Organic oxygen compound
  • Organic oxide
  • Hydrocarbon derivative
  • Organooxygen compound
  • Aldehyde
  • Aromatic heteromonocyclic compound
Molecular FrameworkAromatic heteromonocyclic compounds
External DescriptorsNot Available
Ontology
Physiological effect
Organoleptic effect
Disposition
Biological locationSource
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 Solubility0.9 g/LALOGPS
logP1.42ALOGPS
logP2.24ChemAxon
logS-2.2ALOGPS
pKa (Strongest Basic)-7.5ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count1ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area17.07 ŲChemAxon
Rotatable Bond Count1ChemAxon
Refractivity34.59 m³·mol⁻¹ChemAxon
Polarizability12.82 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]+125.0231661259
DarkChem[M-H]-120.48731661259
DeepCCS[M+H]+126.0230932474
DeepCCS[M-H]-123.42330932474
DeepCCS[M-2H]-159.98130932474
DeepCCS[M+Na]+134.69730932474
AllCCS[M+H]+121.832859911
AllCCS[M+H-H2O]+117.032859911
AllCCS[M+NH4]+126.332859911
AllCCS[M+Na]+127.632859911
AllCCS[M-H]-122.832859911
AllCCS[M+Na-2H]-125.332859911
AllCCS[M+HCOO]-128.032859911

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. Predicted by Afia on May 17, 2022.3.62 minutes32390414
Predicted by Siyang on May 30, 202214.051 minutes33406817
Predicted by Siyang using ReTip algorithm on June 8, 20220.91 minutes32390414
Fem_Long = Waters ACQUITY UPLC HSS T3 C18 with Water:MeOH and 0.1% Formic Acid1596.4 seconds40023050
Fem_Lipids = Ascentis Express C18 with (60:40 water:ACN):(90:10 IPA:ACN) and 10mM NH4COOH + 0.1% Formic Acid552.4 seconds40023050
Life_Old = Waters ACQUITY UPLC BEH C18 with Water:(20:80 acetone:ACN) and 0.1% Formic Acid201.3 seconds40023050
Life_New = RP Waters ACQUITY UPLC HSS T3 C18 with Water:(30:70 MeOH:ACN) and 0.1% Formic Acid382.4 seconds40023050
RIKEN = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid225.0 seconds40023050
Eawag_XBridgeC18 = XBridge C18 3.5u 2.1x50 mm with Water:MeOH and 0.1% Formic Acid499.5 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 Acid585.2 seconds40023050
HILIC_BDD_2 = Merck SeQuant ZIC-HILIC with ACN(0.1% formic acid):water(16 mM ammonium formate)350.0 seconds40023050
UniToyama_Atlantis = RP Waters Atlantis T3 (2.1 x 150 mm, 5 um) with ACN:Water and 0.1% Formic Acid1117.7 seconds40023050
BDD_C18 = Hypersil Gold 1.9µm C18 with Water:ACN and 0.1% Formic Acid403.8 seconds40023050
UFZ_Phenomenex = Kinetex Core-Shell C18 2.6 um, 3.0 x 100 mm, Phenomenex with Water:MeOH and 0.1% Formic Acid1150.2 seconds40023050
SNU_RIKEN_POS = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid401.7 seconds40023050
RPMMFDA = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid387.0 seconds40023050
MTBLS87 = Merck SeQuant ZIC-pHILIC column with ACN:Water and :ammonium carbonate534.0 seconds40023050
KI_GIAR_zic_HILIC_pH2_7 = Merck SeQuant ZIC-HILIC with ACN:Water and 0.1% FA481.6 seconds40023050
Meister zic-pHILIC pH9.3 = Merck SeQuant ZIC-pHILIC column with ACN:Water 5mM NH4Ac pH9.3 and 5mM ammonium acetate in water119.5 seconds40023050

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
5-Methyl-2-thiophenecarboxaldehydeCC1=CC=C(S1)C=O1765.6Standard polar33892256
5-Methyl-2-thiophenecarboxaldehydeCC1=CC=C(S1)C=O1061.1Standard non polar33892256
5-Methyl-2-thiophenecarboxaldehydeCC1=CC=C(S1)C=O1086.1Semi standard non polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted GC-MSPredicted GC-MS Spectrum - 5-Methyl-2-thiophenecarboxaldehyde GC-MS (Non-derivatized) - 70eV, Positivesplash10-004j-9600000000-754d84071daa2a1e1a892016-09-22Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 5-Methyl-2-thiophenecarboxaldehyde GC-MS (Non-derivatized) - 70eV, PositiveNot Available2021-10-12Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 5-Methyl-2-thiophenecarboxaldehyde 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 - 5-Methyl-2-thiophenecarboxaldehyde 10V, Positive-QTOFsplash10-004i-0900000000-4b95e3f2cd80beee97f52016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 5-Methyl-2-thiophenecarboxaldehyde 20V, Positive-QTOFsplash10-004i-4900000000-a241a16e81350863c2582016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 5-Methyl-2-thiophenecarboxaldehyde 40V, Positive-QTOFsplash10-0f6t-9000000000-6029d72af37e47d77c4e2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 5-Methyl-2-thiophenecarboxaldehyde 10V, Negative-QTOFsplash10-004i-5900000000-10d6842770f580c6241b2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 5-Methyl-2-thiophenecarboxaldehyde 20V, Negative-QTOFsplash10-00or-9800000000-e56006c2ee248edcda742016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 5-Methyl-2-thiophenecarboxaldehyde 40V, Negative-QTOFsplash10-05fr-9000000000-ad2587a1132cca2412252016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 5-Methyl-2-thiophenecarboxaldehyde 10V, Positive-QTOFsplash10-004i-0900000000-bc15521b712d4274d7b92021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 5-Methyl-2-thiophenecarboxaldehyde 20V, Positive-QTOFsplash10-0a4i-4900000000-d392bf2018f73e7ad7482021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 5-Methyl-2-thiophenecarboxaldehyde 40V, Positive-QTOFsplash10-0k9j-9000000000-257eff7c93e1e8fc0dba2021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 5-Methyl-2-thiophenecarboxaldehyde 10V, Negative-QTOFsplash10-0fba-9500000000-2b9a89c40621351248242021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 5-Methyl-2-thiophenecarboxaldehyde 20V, Negative-QTOFsplash10-0002-9000000000-1f8e26a9223c334af1722021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 5-Methyl-2-thiophenecarboxaldehyde 40V, Negative-QTOFsplash10-0002-9000000000-58ef56390618d6edb6b62021-09-22Wishart LabView Spectrum

NMR Spectra

Spectrum TypeDescriptionDeposition DateSourceView
Predicted 1D NMR13C NMR Spectrum (1D, 100 MHz, H2O, predicted)2022-08-18Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 100 MHz, H2O, predicted)2022-08-18Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 1000 MHz, H2O, predicted)2022-08-18Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 1000 MHz, H2O, predicted)2022-08-18Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 200 MHz, H2O, predicted)2022-08-18Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 200 MHz, H2O, predicted)2022-08-18Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 300 MHz, H2O, predicted)2022-08-18Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 300 MHz, H2O, predicted)2022-08-18Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 400 MHz, H2O, predicted)2022-08-18Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 400 MHz, H2O, predicted)2022-08-18Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 500 MHz, H2O, predicted)2022-08-18Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 500 MHz, H2O, predicted)2022-08-18Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 600 MHz, H2O, predicted)2022-08-18Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 600 MHz, H2O, predicted)2022-08-18Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 700 MHz, H2O, predicted)2022-08-18Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 700 MHz, H2O, predicted)2022-08-18Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 800 MHz, H2O, predicted)2022-08-18Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 800 MHz, H2O, predicted)2022-08-18Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 900 MHz, H2O, predicted)2022-08-18Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 900 MHz, H2O, predicted)2022-08-18Wishart 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 IDFDB009874
KNApSAcK IDNot Available
Chemspider ID55568
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound61663
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. (). EAFUS: Everything Added to Food in the United States.. .