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Showing metabocard for 2-Methyl-1-methylthio-2-butene (HMDB0032411)

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Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2012-09-11 17:49:40 UTC
Update Date2023-02-21 17:22:05 UTC
HMDB IDHMDB0032411
Secondary Accession Numbers
  • HMDB32411
Metabolite Identification
Common Name2-Methyl-1-methylthio-2-butene
Description2-Methyl-1-methylthio-2-butene belongs to the class of organic compounds known as dialkylthioethers. These are organosulfur compounds containing a thioether group that is substituted by two alkyl groups. 2-Methyl-1-methylthio-2-butene is a cooked, meaty, and roasted tasting compound. Based on a literature review very few articles have been published on 2-Methyl-1-methylthio-2-butene.
Structure
Data?1677000125
MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0032411 (2-Methyl-1-methylthio-2-butene)


  Mrv0541 05061306302D          

  7  6  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
   -0.4125    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
    0.0000    0.0000    0.0000 C   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
  4  1  1  0  0  0  0
  6  2  1  0  0  0  0
  6  4  2  0  0  0  0
  6  5  1  0  0  0  0
  7  3  1  0  0  0  0
  7  5  1  0  0  0  0
M  END
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3D MOL for HMDB0032411 (2-Methyl-1-methylthio-2-butene)

HMDB0032411
     RDKit          3D
2-Methyl-1-methylthio-2-butene
 19 18  0  0  0  0  0  0  0  0999 V2000
   -1.9821    1.5371   -0.1118 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8353    0.8655   -0.7679 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4645   -0.3456   -0.4019 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2333   -1.0140    0.6901 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6738   -1.0506   -1.0413 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9918   -1.4718    0.1225 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.8187    0.0167    0.7491 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8917    1.3954    0.9848 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9613    1.1293   -0.4946 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9832    2.6395   -0.2654 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2906    1.3925   -1.5722 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7822   -2.0112    0.9051 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2495   -1.2350    0.2694 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2551   -0.4257    1.6129 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0606   -0.3990   -1.8685 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3482   -1.9952   -1.5233 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1169    0.8474    0.8899 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6470    0.3395    0.0862 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2718   -0.2147    1.7370 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
  3  5  1  0
  5  6  1  0
  6  7  1  0
  1  8  1  0
  1  9  1  0
  1 10  1  0
  2 11  1  0
  4 12  1  0
  4 13  1  0
  4 14  1  0
  5 15  1  0
  5 16  1  0
  7 17  1  0
  7 18  1  0
  7 19  1  0
M  END
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3D SDF for HMDB0032411 (2-Methyl-1-methylthio-2-butene)


  Mrv0541 05061306302D          

  7  6  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
   -0.4125    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
    0.0000    0.0000    0.0000 C   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
  4  1  1  0  0  0  0
  6  2  1  0  0  0  0
  6  4  2  0  0  0  0
  6  5  1  0  0  0  0
  7  3  1  0  0  0  0
  7  5  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0032411

> <DATABASE_NAME>
hmdb

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

> <INCHI_IDENTIFIER>
InChI=1S/C6H12S/c1-4-6(2)5-7-3/h4H,5H2,1-3H3/b6-4+

> <INCHI_KEY>
PBWZEERIWACABP-GQCTYLIASA-N

> <FORMULA>
C6H12S

> <MOLECULAR_WEIGHT>
116.224

> <EXACT_MASS>
116.065971074

> <JCHEM_ACCEPTOR_COUNT>
0

> <JCHEM_AVERAGE_POLARIZABILITY>
14.366442579207012

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2E)-2-methyl-1-(methylsulfanyl)but-2-ene

> <ALOGPS_LOGP>
2.31

> <JCHEM_LOGP>
2.481047627

> <ALOGPS_LOGS>
-1.82

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_POLAR_SURFACE_AREA>
0

> <JCHEM_REFRACTIVITY>
38.0591

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.78e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2E)-2-methyl-1-(methylsulfanyl)but-2-ene

> <JCHEM_VEBER_RULE>
1

$$$$
Download

3D-SDF for HMDB0032411 (2-Methyl-1-methylthio-2-butene)

HMDB0032411
     RDKit          3D
2-Methyl-1-methylthio-2-butene
 19 18  0  0  0  0  0  0  0  0999 V2000
   -1.9821    1.5371   -0.1118 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8353    0.8655   -0.7679 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4645   -0.3456   -0.4019 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2333   -1.0140    0.6901 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6738   -1.0506   -1.0413 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9918   -1.4718    0.1225 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.8187    0.0167    0.7491 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8917    1.3954    0.9848 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9613    1.1293   -0.4946 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9832    2.6395   -0.2654 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2906    1.3925   -1.5722 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7822   -2.0112    0.9051 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2495   -1.2350    0.2694 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2551   -0.4257    1.6129 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0606   -0.3990   -1.8685 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3482   -1.9952   -1.5233 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1169    0.8474    0.8899 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6470    0.3395    0.0862 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2718   -0.2147    1.7370 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
  3  5  1  0
  5  6  1  0
  6  7  1  0
  1  8  1  0
  1  9  1  0
  1 10  1  0
  2 11  1  0
  4 12  1  0
  4 13  1  0
  4 14  1  0
  5 15  1  0
  5 16  1  0
  7 17  1  0
  7 18  1  0
  7 19  1  0
M  END
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PDB for HMDB0032411 (2-Methyl-1-methylthio-2-butene)

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      -0.770   1.334   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -3.080  -2.667   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       1.540   0.000   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  S   UNK     0      -2.310  -1.334   0.000  0.00  0.00           S+0
CONECT    1    4                                                            
CONECT    2    6                                                            
CONECT    3    7                                                            
CONECT    4    1    6                                                       
CONECT    5    6    7                                                       
CONECT    6    2    4    5                                                  
CONECT    7    3    5                                                       
MASTER        0    0    0    0    0    0    0    0    7    0   12    0
END
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3D PDB for HMDB0032411 (2-Methyl-1-methylthio-2-butene)

COMPND    HMDB0032411
HETATM    1  C1  UNL     1      -1.982   1.537  -0.112  1.00  0.00           C  
HETATM    2  C2  UNL     1      -0.835   0.866  -0.768  1.00  0.00           C  
HETATM    3  C3  UNL     1      -0.464  -0.346  -0.402  1.00  0.00           C  
HETATM    4  C4  UNL     1      -1.233  -1.014   0.690  1.00  0.00           C  
HETATM    5  C5  UNL     1       0.674  -1.051  -1.041  1.00  0.00           C  
HETATM    6  S1  UNL     1       1.992  -1.472   0.122  1.00  0.00           S  
HETATM    7  C6  UNL     1       2.819   0.017   0.749  1.00  0.00           C  
HETATM    8  H1  UNL     1      -1.892   1.395   0.985  1.00  0.00           H  
HETATM    9  H2  UNL     1      -2.961   1.129  -0.495  1.00  0.00           H  
HETATM   10  H3  UNL     1      -1.983   2.639  -0.265  1.00  0.00           H  
HETATM   11  H4  UNL     1      -0.291   1.392  -1.572  1.00  0.00           H  
HETATM   12  H5  UNL     1      -0.782  -2.011   0.905  1.00  0.00           H  
HETATM   13  H6  UNL     1      -2.250  -1.235   0.269  1.00  0.00           H  
HETATM   14  H7  UNL     1      -1.255  -0.426   1.613  1.00  0.00           H  
HETATM   15  H8  UNL     1       1.061  -0.399  -1.869  1.00  0.00           H  
HETATM   16  H9  UNL     1       0.348  -1.995  -1.523  1.00  0.00           H  
HETATM   17  H10 UNL     1       2.117   0.847   0.890  1.00  0.00           H  
HETATM   18  H11 UNL     1       3.647   0.339   0.086  1.00  0.00           H  
HETATM   19  H12 UNL     1       3.272  -0.215   1.737  1.00  0.00           H  
CONECT    1    2    8    9   10
CONECT    2    3    3   11
CONECT    3    4    5
CONECT    4   12   13   14
CONECT    5    6   15   16
CONECT    6    7
CONECT    7   17   18   19
END
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SMILES for HMDB0032411 (2-Methyl-1-methylthio-2-butene)

CSC\C(C)=C\C
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INCHI for HMDB0032411 (2-Methyl-1-methylthio-2-butene)

InChI=1S/C6H12S/c1-4-6(2)5-7-3/h4H,5H2,1-3H3/b6-4+
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View in JSmolView NMR AssignmentsView Stereo Labels
Synonyms
ValueSource
1-(methylthio)-2-Methylbut-2-eneHMDB
2-Methyl-1-(methylthio)-2-buteneHMDB
(2E)-2-Methyl-1-(methylsulphanyl)but-2-eneGenerator
Chemical FormulaC6H12S
Average Molecular Weight116.224
Monoisotopic Molecular Weight116.065971074
IUPAC Name(2E)-2-methyl-1-(methylsulfanyl)but-2-ene
Traditional Name(2E)-2-methyl-1-(methylsulfanyl)but-2-ene
CAS Registry Number89534-74-7
SMILES
CSC\C(C)=C\C
InChI Identifier
InChI=1S/C6H12S/c1-4-6(2)5-7-3/h4H,5H2,1-3H3/b6-4+
InChI KeyPBWZEERIWACABP-GQCTYLIASA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as dialkylthioethers. These are organosulfur compounds containing a thioether group that is substituted by two alkyl groups.
KingdomOrganic compounds
Super ClassOrganosulfur compounds
ClassThioethers
Sub ClassDialkylthioethers
Direct ParentDialkylthioethers
Alternative Parents
Substituents
  • Dialkylthioether
  • Sulfenyl compound
  • Hydrocarbon derivative
  • Aliphatic acyclic compound
Molecular FrameworkAliphatic acyclic compounds
External DescriptorsNot Available
Ontology
Physiological effect
Organoleptic effect
Disposition
Biological locationSource
Process
Naturally occurring process
Role
Biological roleIndustrial application
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 Solubility1.78 g/LALOGPS
logP2.31ALOGPS
logP2.48ChemAxon
logS-1.8ALOGPS
Physiological Charge0ChemAxon
Hydrogen Acceptor Count0ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area0 ŲChemAxon
Rotatable Bond Count2ChemAxon
Refractivity38.06 m³·mol⁻¹ChemAxon
Polarizability14.37 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]+125.4831661259
DarkChem[M-H]-118.99431661259
DeepCCS[M+H]+129.79330932474
DeepCCS[M-H]-127.4630932474
DeepCCS[M-2H]-163.68430932474
DeepCCS[M+Na]+138.27230932474
AllCCS[M+H]+124.432859911
AllCCS[M+H-H2O]+120.132859911
AllCCS[M+NH4]+128.332859911
AllCCS[M+Na]+129.432859911
AllCCS[M-H]-132.532859911
AllCCS[M+Na-2H]-136.432859911
AllCCS[M+HCOO]-140.732859911

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
2-Methyl-1-methylthio-2-buteneCSC\C(C)=C\C1156.8Standard polar33892256
2-Methyl-1-methylthio-2-buteneCSC\C(C)=C\C861.7Standard non polar33892256
2-Methyl-1-methylthio-2-buteneCSC\C(C)=C\C907.9Semi standard non polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted GC-MSPredicted GC-MS Spectrum - 2-Methyl-1-methylthio-2-butene GC-MS (Non-derivatized) - 70eV, Positivesplash10-0lfs-9100000000-c3298b24eddd04ad621f2017-09-01Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 2-Methyl-1-methylthio-2-butene 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-Methyl-1-methylthio-2-butene 10V, Positive-QTOFsplash10-014i-4900000000-a65169ed5538e3aac8522017-09-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-Methyl-1-methylthio-2-butene 20V, Positive-QTOFsplash10-014i-9400000000-777cb713fca5fd6396d12017-09-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-Methyl-1-methylthio-2-butene 40V, Positive-QTOFsplash10-0pvi-9000000000-00d60cdbf3ab4b9ffff52017-09-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-Methyl-1-methylthio-2-butene 10V, Negative-QTOFsplash10-00kb-9000000000-943be947b4d76a2f9e392017-09-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-Methyl-1-methylthio-2-butene 20V, Negative-QTOFsplash10-014j-9100000000-03164c08c99f348264bd2017-09-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-Methyl-1-methylthio-2-butene 40V, Negative-QTOFsplash10-0002-9000000000-e5f3cc8c43d603c0c74a2017-09-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-Methyl-1-methylthio-2-butene 10V, Positive-QTOFsplash10-014i-9000000000-a9452a1c6ddd52fa47822021-09-25Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-Methyl-1-methylthio-2-butene 20V, Positive-QTOFsplash10-014i-9000000000-311bd7b5cc5915841f6d2021-09-25Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-Methyl-1-methylthio-2-butene 40V, Positive-QTOFsplash10-052s-9000000000-fbaa724d6ce2c95515382021-09-25Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-Methyl-1-methylthio-2-butene 10V, Negative-QTOFsplash10-0002-9000000000-e1d92d2a30bee517d7542021-09-25Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-Methyl-1-methylthio-2-butene 20V, Negative-QTOFsplash10-0002-9000000000-e1d92d2a30bee517d7542021-09-25Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-Methyl-1-methylthio-2-butene 40V, Negative-QTOFsplash10-0002-9000000000-e1d92d2a30bee517d7542021-09-25Wishart LabView Spectrum

NMR Spectra

Spectrum TypeDescriptionDeposition DateSourceView
Predicted 1D NMR1H NMR Spectrum (1D, 100 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 100 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, 1000 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, 200 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, 300 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, 400 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, 500 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, 600 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, 700 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, 800 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 900 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C 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]+)2023-02-04FELIX labView Spectrum
Predicted IR SpectrumIR Ion Spectrum (Predicted IRIS Spectrum, Adduct: [M+Na]+)2023-02-04FELIX labView Spectrum
Biological Properties
Cellular Locations
  • Cytoplasm
  • Extracellular
  • 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 IDFDB009849
KNApSAcK IDNot Available
Chemspider ID4515297
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound5362832
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.. .