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Showing metabocard for 2-[(Methylthio)methyl]-2-butenal (HMDB0031370)

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Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2012-09-11 17:42:41 UTC
Update Date2023-02-21 17:20:28 UTC
HMDB IDHMDB0031370
Secondary Accession Numbers
  • HMDB31370
Metabolite Identification
Common Name2-[(Methylthio)methyl]-2-butenal
Description2-[(Methylthio)methyl]-2-butenal belongs to the class of organic compounds known as enals. These are an alpha,beta-unsaturated aldehyde of general formula RC=C-CH=O in which the aldehydic C=O function is conjugated to a C=C triple bond at the alpha,beta position. 2-[(Methylthio)methyl]-2-butenal is a burnt, cabbage, and cooked tasting compound. 2-[(Methylthio)methyl]-2-butenal has been detected, but not quantified in, several different foods, such as mushrooms, oyster mushrooms (Pleurotus ostreatus), potatos (Solanum tuberosum), coffee and coffee products, and robusta coffees (Coffea canephora). This could make 2-[(methylthio)methyl]-2-butenal a potential biomarker for the consumption of these foods. Based on a literature review very few articles have been published on 2-[(Methylthio)methyl]-2-butenal.
Structure
Data?1677000028
MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0031370 (2-[(Methylthio)methyl]-2-butenal)


  Mrv0541 05061305552D          

  8  7  0  0  0  0            999 V2000
    1.2375    0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6500   -1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8250    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4125    0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4125   -0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2375    0.7145    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2375   -0.7145    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
  3  1  1  0  0  0  0
  6  3  2  0  0  0  0
  6  4  1  0  0  0  0
  6  5  1  0  0  0  0
  7  4  2  0  0  0  0
  8  2  1  0  0  0  0
  8  5  1  0  0  0  0
M  END
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3D MOL for HMDB0031370 (2-[(Methylthio)methyl]-2-butenal)

HMDB0031370
     RDKit          3D
2-[(Methylthio)methyl]-2-butenal
 18 17  0  0  0  0  0  0  0  0999 V2000
   -2.2062   -1.0961   -0.1289 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9792   -0.4605   -0.6122 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4365    0.6161   -0.0425 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0810    1.1955    1.1115 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1264    0.7080    1.5795 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8131    1.1662   -0.6295 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1824    1.1654    0.5507 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.6415   -0.5562    0.9465 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1123   -0.4596   -0.1559 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4272   -1.9839   -0.7796 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9911   -1.5061    0.8859 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4893   -0.9094   -1.4981 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6665    2.0650    1.5911 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0430    0.5877   -1.5387 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6910    2.2198   -0.9633 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3066   -1.0015    0.1849 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6774   -1.1337    0.9833 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1606   -0.6167    1.9330 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
  3  6  1  0
  6  7  1  0
  7  8  1  0
  1  9  1  0
  1 10  1  0
  1 11  1  0
  2 12  1  0
  4 13  1  0
  6 14  1  0
  6 15  1  0
  8 16  1  0
  8 17  1  0
  8 18  1  0
M  END
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3D SDF for HMDB0031370 (2-[(Methylthio)methyl]-2-butenal)


  Mrv0541 05061305552D          

  8  7  0  0  0  0            999 V2000
    1.2375    0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6500   -1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8250    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4125    0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4125   -0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2375    0.7145    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2375   -0.7145    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
  3  1  1  0  0  0  0
  6  3  2  0  0  0  0
  6  4  1  0  0  0  0
  6  5  1  0  0  0  0
  7  4  2  0  0  0  0
  8  2  1  0  0  0  0
  8  5  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0031370

> <DATABASE_NAME>
hmdb

> <SMILES>
CSC\C(=C\C)C=O

> <INCHI_IDENTIFIER>
InChI=1S/C6H10OS/c1-3-6(4-7)5-8-2/h3-4H,5H2,1-2H3/b6-3+

> <INCHI_KEY>
IBSLHWQWKUNIJE-ZZXKWVIFSA-N

> <FORMULA>
C6H10OS

> <MOLECULAR_WEIGHT>
130.208

> <EXACT_MASS>
130.045235632

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_AVERAGE_POLARIZABILITY>
14.40821194486253

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2E)-2-[(methylsulfanyl)methyl]but-2-enal

> <ALOGPS_LOGP>
1.89

> <JCHEM_LOGP>
1.5141239736666672

> <ALOGPS_LOGS>
-1.46

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-4.617409437082683

> <JCHEM_POLAR_SURFACE_AREA>
17.07

> <JCHEM_REFRACTIVITY>
38.8509

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.56e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2E)-2-[(methylsulfanyl)methyl]but-2-enal

> <JCHEM_VEBER_RULE>
1

$$$$
Download

3D-SDF for HMDB0031370 (2-[(Methylthio)methyl]-2-butenal)

HMDB0031370
     RDKit          3D
2-[(Methylthio)methyl]-2-butenal
 18 17  0  0  0  0  0  0  0  0999 V2000
   -2.2062   -1.0961   -0.1289 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9792   -0.4605   -0.6122 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4365    0.6161   -0.0425 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0810    1.1955    1.1115 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1264    0.7080    1.5795 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8131    1.1662   -0.6295 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1824    1.1654    0.5507 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.6415   -0.5562    0.9465 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1123   -0.4596   -0.1559 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4272   -1.9839   -0.7796 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9911   -1.5061    0.8859 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4893   -0.9094   -1.4981 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6665    2.0650    1.5911 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0430    0.5877   -1.5387 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6910    2.2198   -0.9633 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3066   -1.0015    0.1849 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6774   -1.1337    0.9833 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1606   -0.6167    1.9330 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
  3  6  1  0
  6  7  1  0
  7  8  1  0
  1  9  1  0
  1 10  1  0
  1 11  1  0
  2 12  1  0
  4 13  1  0
  6 14  1  0
  6 15  1  0
  8 16  1  0
  8 17  1  0
  8 18  1  0
M  END
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PDB for HMDB0031370 (2-[(Methylthio)methyl]-2-butenal)

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       2.310   1.334   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -3.080  -2.667   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       1.540   0.000   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -0.770   1.334   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -0.770  -1.334   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM    7  O   UNK     0      -2.310   1.334   0.000  0.00  0.00           O+0
HETATM    8  S   UNK     0      -2.310  -1.334   0.000  0.00  0.00           S+0
CONECT    1    3                                                            
CONECT    2    8                                                            
CONECT    3    1    6                                                       
CONECT    4    6    7                                                       
CONECT    5    6    8                                                       
CONECT    6    3    4    5                                                  
CONECT    7    4                                                            
CONECT    8    2    5                                                       
MASTER        0    0    0    0    0    0    0    0    8    0   14    0
END
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3D PDB for HMDB0031370 (2-[(Methylthio)methyl]-2-butenal)

COMPND    HMDB0031370
HETATM    1  C1  UNL     1      -2.206  -1.096  -0.129  1.00  0.00           C  
HETATM    2  C2  UNL     1      -0.979  -0.460  -0.612  1.00  0.00           C  
HETATM    3  C3  UNL     1      -0.436   0.616  -0.042  1.00  0.00           C  
HETATM    4  C4  UNL     1      -1.081   1.195   1.112  1.00  0.00           C  
HETATM    5  O1  UNL     1      -2.126   0.708   1.579  1.00  0.00           O  
HETATM    6  C5  UNL     1       0.813   1.166  -0.629  1.00  0.00           C  
HETATM    7  S1  UNL     1       2.182   1.165   0.551  1.00  0.00           S  
HETATM    8  C6  UNL     1       2.641  -0.556   0.947  1.00  0.00           C  
HETATM    9  H1  UNL     1      -3.112  -0.460  -0.156  1.00  0.00           H  
HETATM   10  H2  UNL     1      -2.427  -1.984  -0.780  1.00  0.00           H  
HETATM   11  H3  UNL     1      -1.991  -1.506   0.886  1.00  0.00           H  
HETATM   12  H4  UNL     1      -0.489  -0.909  -1.498  1.00  0.00           H  
HETATM   13  H5  UNL     1      -0.666   2.065   1.591  1.00  0.00           H  
HETATM   14  H6  UNL     1       1.043   0.588  -1.539  1.00  0.00           H  
HETATM   15  H7  UNL     1       0.691   2.220  -0.963  1.00  0.00           H  
HETATM   16  H8  UNL     1       3.307  -1.001   0.185  1.00  0.00           H  
HETATM   17  H9  UNL     1       1.677  -1.134   0.983  1.00  0.00           H  
HETATM   18  H10 UNL     1       3.161  -0.617   1.933  1.00  0.00           H  
CONECT    1    2    9   10   11
CONECT    2    3    3   12
CONECT    3    4    6
CONECT    4    5    5   13
CONECT    6    7   14   15
CONECT    7    8
CONECT    8   16   17   18
END
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SMILES for HMDB0031370 (2-[(Methylthio)methyl]-2-butenal)

CSC\C(=C\C)C=O
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INCHI for HMDB0031370 (2-[(Methylthio)methyl]-2-butenal)

InChI=1S/C6H10OS/c1-3-6(4-7)5-8-2/h3-4H,5H2,1-2H3/b6-3+
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View in JSmolView NMR AssignmentsView Stereo Labels
Synonyms
ValueSource
2-((methylthio)Methyl)-2-butenalHMDB
2-(methylmercapto)Methyl-2-butenalHMDB
2-(methylthio)Methyl-2-butenalHMDB
2-Ethylidene methionalHMDB
FEMA 3601HMDB
(2E)-2-[(Methylsulphanyl)methyl]but-2-enalGenerator
Chemical FormulaC6H10OS
Average Molecular Weight130.208
Monoisotopic Molecular Weight130.045235632
IUPAC Name(2E)-2-[(methylsulfanyl)methyl]but-2-enal
Traditional Name(2E)-2-[(methylsulfanyl)methyl]but-2-enal
CAS Registry Number40878-72-6
SMILES
CSC\C(=C\C)C=O
InChI Identifier
InChI=1S/C6H10OS/c1-3-6(4-7)5-8-2/h3-4H,5H2,1-2H3/b6-3+
InChI KeyIBSLHWQWKUNIJE-ZZXKWVIFSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as enals. These are an alpha,beta-unsaturated aldehyde of general formula RC=C-CH=O in which the aldehydic C=O function is conjugated to a C=C triple bond at the alpha,beta position.
KingdomOrganic compounds
Super ClassOrganic oxygen compounds
ClassOrganooxygen compounds
Sub ClassCarbonyl compounds
Direct ParentEnals
Alternative Parents
Substituents
  • Enal
  • Dialkylthioether
  • Sulfenyl compound
  • Thioether
  • Organic oxide
  • Hydrocarbon derivative
  • Organosulfur compound
  • Aldehyde
  • Aliphatic acyclic compound
Molecular FrameworkAliphatic acyclic compounds
External DescriptorsNot Available
Ontology
Physiological effect
Organoleptic effect
Disposition
Biological locationRoute of exposureSource
Process
Naturally occurring process
Role
Biological roleIndustrial application
Physical Properties
StateNot Available
Experimental Molecular Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling Point77.00 °C. @ 5.00 mm HgThe Good Scents Company Information System
Water Solubility8089 mg/L @ 25 °C (est)The Good Scents Company Information System
LogP1.368 (est)The Good Scents Company Information System
Experimental Chromatographic PropertiesNot Available
Predicted Molecular Properties
PropertyValueSource
Water Solubility4.56 g/LALOGPS
logP1.89ALOGPS
logP1.51ChemAxon
logS-1.5ALOGPS
pKa (Strongest Basic)-4.6ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count1ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area17.07 ŲChemAxon
Rotatable Bond Count3ChemAxon
Refractivity38.85 m³·mol⁻¹ChemAxon
Polarizability14.41 ųChemAxon
Number of Rings0ChemAxon
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]+128.84131661259
DarkChem[M-H]-124.18531661259
DeepCCS[M+H]+130.45230932474
DeepCCS[M-H]-128.18230932474
DeepCCS[M-2H]-164.53930932474
DeepCCS[M+Na]+139.15130932474
AllCCS[M+H]+128.632859911
AllCCS[M+H-H2O]+124.532859911
AllCCS[M+NH4]+132.532859911
AllCCS[M+Na]+133.632859911
AllCCS[M-H]-132.732859911
AllCCS[M+Na-2H]-135.932859911
AllCCS[M+HCOO]-139.632859911

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
2-[(Methylthio)methyl]-2-butenalCSC\C(=C\C)C=O1664.8Standard polar33892256
2-[(Methylthio)methyl]-2-butenalCSC\C(=C\C)C=O1080.2Standard non polar33892256
2-[(Methylthio)methyl]-2-butenalCSC\C(=C\C)C=O1096.7Semi standard non polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted GC-MSPredicted GC-MS Spectrum - 2-[(Methylthio)methyl]-2-butenal GC-MS (Non-derivatized) - 70eV, Positivesplash10-00ls-9200000000-369f53e9d82267b871702016-09-22Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 2-[(Methylthio)methyl]-2-butenal 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-[(Methylthio)methyl]-2-butenal 10V, Positive-QTOFsplash10-001i-3900000000-ad7cf424fb8a72c9ee9b2016-09-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-[(Methylthio)methyl]-2-butenal 20V, Positive-QTOFsplash10-001i-9400000000-f19de4d3e8f84be1fbd62016-09-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-[(Methylthio)methyl]-2-butenal 40V, Positive-QTOFsplash10-0udi-9100000000-a59c4ae26c5c5b9c342e2016-09-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-[(Methylthio)methyl]-2-butenal 10V, Negative-QTOFsplash10-0002-9000000000-f9187d0a5e734095ebf72016-09-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-[(Methylthio)methyl]-2-butenal 20V, Negative-QTOFsplash10-000t-9100000000-29cd1035b5d7f45663e32016-09-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-[(Methylthio)methyl]-2-butenal 40V, Negative-QTOFsplash10-0002-9000000000-e6df13e02bcf6b22267e2016-09-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-[(Methylthio)methyl]-2-butenal 10V, Positive-QTOFsplash10-03di-9000000000-c48dde0b891b164d09cd2021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-[(Methylthio)methyl]-2-butenal 20V, Positive-QTOFsplash10-0bt9-9000000000-767dd559aa40a6c0f34a2021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-[(Methylthio)methyl]-2-butenal 40V, Positive-QTOFsplash10-03dj-9000000000-bbf87851eca2300153cc2021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-[(Methylthio)methyl]-2-butenal 10V, Negative-QTOFsplash10-0002-9000000000-e1d92d2a30bee517d7542021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-[(Methylthio)methyl]-2-butenal 20V, Negative-QTOFsplash10-0002-9000000000-e1d92d2a30bee517d7542021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-[(Methylthio)methyl]-2-butenal 40V, Negative-QTOFsplash10-0002-9000000000-e1d92d2a30bee517d7542021-09-22Wishart LabView Spectrum

NMR Spectra

Spectrum TypeDescriptionDeposition DateSourceView
Predicted 1D NMR13C NMR Spectrum (1D, 100 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 100 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 1000 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 1000 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 200 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 200 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 300 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 300 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 400 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 400 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 500 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 500 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 600 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 600 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 700 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 700 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 800 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 800 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 900 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 900 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum

IR Spectra

Spectrum TypeDescriptionDeposition DateSourceView
Predicted IR SpectrumIR Ion Spectrum (Predicted IRIS Spectrum, Adduct: [M+H]+)2023-02-03FELIX labView Spectrum
Predicted IR SpectrumIR Ion Spectrum (Predicted IRIS Spectrum, Adduct: [M+Na]+)2023-02-03FELIX labView Spectrum
Biological Properties
Cellular Locations
  • Cytoplasm
  • Extracellular
  • 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 IDFDB003437
KNApSAcK IDNot Available
Chemspider ID30776898
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound57501028
PDB IDNot Available
ChEBI ID172409
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB IDNot Available
Good Scents IDrw1037021
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.. .