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Showing metabocard for 3-(Methylthio)hexanal (HMDB0040186)

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Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2012-09-12 01:43:40 UTC
Update Date2023-02-21 17:27:50 UTC
HMDB IDHMDB0040186
Secondary Accession Numbers
  • HMDB40186
Metabolite Identification
Common Name3-(Methylthio)hexanal
Description3-(Methylthio)hexanal belongs to the class of organic compounds known as alpha-hydrogen aldehydes. These are aldehydes with the general formula HC(H)(R)C(=O)H, where R is an organyl group. 3-(Methylthio)hexanal is a butter, grassy, and green tasting compound. Based on a literature review very few articles have been published on 3-(Methylthio)hexanal.
Structure
Data?1677000470
MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0040186 (3-(Methylthio)hexanal)


  Mrv0541 05061311412D          

  9  8  0  0  0  0            999 V2000
   -1.9520    1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9059   -0.5230    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2375    0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5230    1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9059    1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6204    0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1914    0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3349    1.1270    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1914   -0.1105    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
  3  1  1  0  0  0  0
  4  3  1  0  0  0  0
  6  5  1  0  0  0  0
  7  4  1  0  0  0  0
  7  5  1  0  0  0  0
  8  6  2  0  0  0  0
  9  2  1  0  0  0  0
  9  7  1  0  0  0  0
M  END
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3D MOL for HMDB0040186 (3-(Methylthio)hexanal)

HMDB0040186
     RDKit          3D
3-(Methylthio)hexanal
 23 22  0  0  0  0  0  0  0  0999 V2000
   -2.3428   -0.6601    0.9084 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8770    0.0225   -0.3348 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4379   -0.2761   -0.6864 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5392    0.1347    0.3587 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5183    1.6055    0.6660 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8310    2.4425   -0.5131 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8555    3.6548   -0.4169 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2122   -0.2318   -0.2915 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.4582   -1.9984   -0.4733 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1765   -0.0457    1.3313 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5609   -0.6818    1.6878 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7587   -1.6718    0.7218 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9451    1.1142   -0.1721 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4946   -0.3107   -1.1997 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3950   -1.3993   -0.8104 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2040    0.1203   -1.6864 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4176   -0.4487    1.2886 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4780    1.8829    1.1032 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2546    1.8526    1.4651 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0469    2.0314   -1.4898 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4138   -2.1787   -0.9927 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5950   -2.4538   -0.9856 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5284   -2.5045    0.5217 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
  4  5  1  0
  5  6  1  0
  6  7  2  0
  4  8  1  0
  8  9  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
  3 16  1  0
  4 17  1  0
  5 18  1  0
  5 19  1  0
  6 20  1  0
  9 21  1  0
  9 22  1  0
  9 23  1  0
M  END
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3D SDF for HMDB0040186 (3-(Methylthio)hexanal)


  Mrv0541 05061311412D          

  9  8  0  0  0  0            999 V2000
   -1.9520    1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9059   -0.5230    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2375    0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5230    1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9059    1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6204    0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1914    0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3349    1.1270    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1914   -0.1105    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
  3  1  1  0  0  0  0
  4  3  1  0  0  0  0
  6  5  1  0  0  0  0
  7  4  1  0  0  0  0
  7  5  1  0  0  0  0
  8  6  2  0  0  0  0
  9  2  1  0  0  0  0
  9  7  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0040186

> <DATABASE_NAME>
hmdb

> <SMILES>
CCCC(CC=O)SC

> <INCHI_IDENTIFIER>
InChI=1S/C7H14OS/c1-3-4-7(9-2)5-6-8/h6-7H,3-5H2,1-2H3

> <INCHI_KEY>
VIVJHDGDCOQORO-UHFFFAOYSA-N

> <FORMULA>
C7H14OS

> <MOLECULAR_WEIGHT>
146.25

> <EXACT_MASS>
146.07653576

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_AVERAGE_POLARIZABILITY>
16.919838880685994

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
3-(methylsulfanyl)hexanal

> <ALOGPS_LOGP>
2.61

> <JCHEM_LOGP>
1.95606945

> <ALOGPS_LOGS>
-2.84

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
14.549033705535415

> <JCHEM_PKA_STRONGEST_BASIC>
-6.969138372387152

> <JCHEM_POLAR_SURFACE_AREA>
17.07

> <JCHEM_REFRACTIVITY>
42.3925

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.11e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
3-(methylsulfanyl)hexanal

> <JCHEM_VEBER_RULE>
1

$$$$
Download

3D-SDF for HMDB0040186 (3-(Methylthio)hexanal)

HMDB0040186
     RDKit          3D
3-(Methylthio)hexanal
 23 22  0  0  0  0  0  0  0  0999 V2000
   -2.3428   -0.6601    0.9084 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8770    0.0225   -0.3348 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4379   -0.2761   -0.6864 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5392    0.1347    0.3587 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5183    1.6055    0.6660 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8310    2.4425   -0.5131 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8555    3.6548   -0.4169 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2122   -0.2318   -0.2915 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.4582   -1.9984   -0.4733 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1765   -0.0457    1.3313 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5609   -0.6818    1.6878 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7587   -1.6718    0.7218 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9451    1.1142   -0.1721 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4946   -0.3107   -1.1997 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3950   -1.3993   -0.8104 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2040    0.1203   -1.6864 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4176   -0.4487    1.2886 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4780    1.8829    1.1032 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2546    1.8526    1.4651 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0469    2.0314   -1.4898 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4138   -2.1787   -0.9927 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5950   -2.4538   -0.9856 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5284   -2.5045    0.5217 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
  4  5  1  0
  5  6  1  0
  6  7  2  0
  4  8  1  0
  8  9  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
  3 16  1  0
  4 17  1  0
  5 18  1  0
  5 19  1  0
  6 20  1  0
  9 21  1  0
  9 22  1  0
  9 23  1  0
M  END
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PDB for HMDB0040186 (3-(Methylthio)hexanal)

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      -3.644   2.104   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       1.691  -0.976   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -2.310   1.334   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -0.976   2.104   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       1.691   2.104   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       3.025   1.334   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       0.357   1.334   0.000  0.00  0.00           C+0
HETATM    8  O   UNK     0       4.358   2.104   0.000  0.00  0.00           O+0
HETATM    9  S   UNK     0       0.357  -0.206   0.000  0.00  0.00           S+0
CONECT    1    3                                                            
CONECT    2    9                                                            
CONECT    3    1    4                                                       
CONECT    4    3    7                                                       
CONECT    5    6    7                                                       
CONECT    6    5    8                                                       
CONECT    7    4    5    9                                                  
CONECT    8    6                                                            
CONECT    9    2    7                                                       
MASTER        0    0    0    0    0    0    0    0    9    0   16    0
END
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3D PDB for HMDB0040186 (3-(Methylthio)hexanal)

COMPND    HMDB0040186
HETATM    1  C1  UNL     1      -2.343  -0.660   0.908  1.00  0.00           C  
HETATM    2  C2  UNL     1      -1.877   0.023  -0.335  1.00  0.00           C  
HETATM    3  C3  UNL     1      -0.438  -0.276  -0.686  1.00  0.00           C  
HETATM    4  C4  UNL     1       0.539   0.135   0.359  1.00  0.00           C  
HETATM    5  C5  UNL     1       0.518   1.606   0.666  1.00  0.00           C  
HETATM    6  C6  UNL     1       0.831   2.442  -0.513  1.00  0.00           C  
HETATM    7  O1  UNL     1       0.855   3.655  -0.417  1.00  0.00           O  
HETATM    8  S1  UNL     1       2.212  -0.232  -0.291  1.00  0.00           S  
HETATM    9  C7  UNL     1       2.458  -1.998  -0.473  1.00  0.00           C  
HETATM   10  H1  UNL     1      -3.177  -0.046   1.331  1.00  0.00           H  
HETATM   11  H2  UNL     1      -1.561  -0.682   1.688  1.00  0.00           H  
HETATM   12  H3  UNL     1      -2.759  -1.672   0.722  1.00  0.00           H  
HETATM   13  H4  UNL     1      -1.945   1.114  -0.172  1.00  0.00           H  
HETATM   14  H5  UNL     1      -2.495  -0.311  -1.200  1.00  0.00           H  
HETATM   15  H6  UNL     1      -0.395  -1.399  -0.810  1.00  0.00           H  
HETATM   16  H7  UNL     1      -0.204   0.120  -1.686  1.00  0.00           H  
HETATM   17  H8  UNL     1       0.418  -0.449   1.289  1.00  0.00           H  
HETATM   18  H9  UNL     1      -0.478   1.883   1.103  1.00  0.00           H  
HETATM   19  H10 UNL     1       1.255   1.853   1.465  1.00  0.00           H  
HETATM   20  H11 UNL     1       1.047   2.031  -1.490  1.00  0.00           H  
HETATM   21  H12 UNL     1       3.414  -2.179  -0.993  1.00  0.00           H  
HETATM   22  H13 UNL     1       1.595  -2.454  -0.986  1.00  0.00           H  
HETATM   23  H14 UNL     1       2.528  -2.504   0.522  1.00  0.00           H  
CONECT    1    2   10   11   12
CONECT    2    3   13   14
CONECT    3    4   15   16
CONECT    4    5    8   17
CONECT    5    6   18   19
CONECT    6    7    7   20
CONECT    8    9
CONECT    9   21   22   23
END
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SMILES for HMDB0040186 (3-(Methylthio)hexanal)

CCCC(CC=O)SC
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INCHI for HMDB0040186 (3-(Methylthio)hexanal)

InChI=1S/C7H14OS/c1-3-4-7(9-2)5-6-8/h6-7H,3-5H2,1-2H3
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View in JSmolView Stereo Labels
Synonyms
ValueSource
FEMA 3877HMDB
3-(Methylsulphanyl)hexanalGenerator
Chemical FormulaC7H14OS
Average Molecular Weight146.25
Monoisotopic Molecular Weight146.07653576
IUPAC Name3-(methylsulfanyl)hexanal
Traditional Name3-(methylsulfanyl)hexanal
CAS Registry Number38433-74-8
SMILES
CCCC(CC=O)SC
InChI Identifier
InChI=1S/C7H14OS/c1-3-4-7(9-2)5-6-8/h6-7H,3-5H2,1-2H3
InChI KeyVIVJHDGDCOQORO-UHFFFAOYSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as alpha-hydrogen aldehydes. These are aldehydes with the general formula HC(H)(R)C(=O)H, where R is an organyl group.
KingdomOrganic compounds
Super ClassOrganic oxygen compounds
ClassOrganooxygen compounds
Sub ClassCarbonyl compounds
Direct ParentAlpha-hydrogen aldehydes
Alternative Parents
Substituents
  • Alpha-hydrogen aldehyde
  • Dialkylthioether
  • Sulfenyl compound
  • Thioether
  • Organic oxide
  • Hydrocarbon derivative
  • Organosulfur compound
  • Aliphatic acyclic compound
Molecular FrameworkAliphatic acyclic compounds
External DescriptorsNot Available
Ontology
Physiological effect
Organoleptic effect
Disposition
Biological locationSource
ProcessNot Available
Role
Industrial applicationBiological role
Physical Properties
StateNot Available
Experimental Molecular Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling Point206.00 to 207.00 °C. @ 760.00 mm HgThe Good Scents Company Information System
Water Solubility2235 mg/L @ 25 °C (est)The Good Scents Company Information System
LogP2.117 (est)The Good Scents Company Information System
Experimental Chromatographic PropertiesNot Available
Predicted Molecular Properties
PropertyValueSource
Water Solubility0.21 g/LALOGPS
logP2.61ALOGPS
logP1.96ChemAxon
logS-2.8ALOGPS
pKa (Strongest Acidic)14.55ChemAxon
pKa (Strongest Basic)-7ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count1ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area17.07 ŲChemAxon
Rotatable Bond Count5ChemAxon
Refractivity42.39 m³·mol⁻¹ChemAxon
Polarizability16.92 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]+132.03731661259
DarkChem[M-H]-129.41231661259
DeepCCS[M+H]+132.04330932474
DeepCCS[M-H]-129.45130932474
DeepCCS[M-2H]-165.82930932474
DeepCCS[M+Na]+140.65530932474
AllCCS[M+H]+135.132859911
AllCCS[M+H-H2O]+131.132859911
AllCCS[M+NH4]+138.832859911
AllCCS[M+Na]+139.932859911
AllCCS[M-H]-140.132859911
AllCCS[M+Na-2H]-142.932859911
AllCCS[M+HCOO]-146.032859911

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
3-(Methylthio)hexanalCCCC(CC=O)SC1603.2Standard polar33892256
3-(Methylthio)hexanalCCCC(CC=O)SC1060.6Standard non polar33892256
3-(Methylthio)hexanalCCCC(CC=O)SC1132.5Semi standard non polar33892256

Derivatized

Derivative Name / StructureSMILESKovats RI ValueColumn TypeReference
3-(Methylthio)hexanal,1TMS,isomer #1CCCC(C=CO[Si](C)(C)C)SC1302.0Semi standard non polar33892256
3-(Methylthio)hexanal,1TMS,isomer #1CCCC(C=CO[Si](C)(C)C)SC1227.7Standard non polar33892256
3-(Methylthio)hexanal,1TBDMS,isomer #1CCCC(C=CO[Si](C)(C)C(C)(C)C)SC1532.3Semi standard non polar33892256
3-(Methylthio)hexanal,1TBDMS,isomer #1CCCC(C=CO[Si](C)(C)C(C)(C)C)SC1447.2Standard non polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted GC-MSPredicted GC-MS Spectrum - 3-(Methylthio)hexanal GC-MS (Non-derivatized) - 70eV, Positivesplash10-004j-9300000000-30fd6f483268dde310912017-09-01Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 3-(Methylthio)hexanal GC-MS (Non-derivatized) - 70eV, PositiveNot Available2021-10-12Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 3-(Methylthio)hexanal 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 - 3-(Methylthio)hexanal 10V, Positive-QTOFsplash10-0002-1900000000-a2947c6007db5b9ed3a02016-08-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 3-(Methylthio)hexanal 20V, Positive-QTOFsplash10-0007-9500000000-d866fd5b5f606c4902bb2016-08-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 3-(Methylthio)hexanal 40V, Positive-QTOFsplash10-000f-9200000000-1f681d8fd9f0f92308c12016-08-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 3-(Methylthio)hexanal 10V, Negative-QTOFsplash10-0002-9300000000-0c86e61ed876b7c00b432016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 3-(Methylthio)hexanal 20V, Negative-QTOFsplash10-0002-9300000000-3cbb83f711c6851af6822016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 3-(Methylthio)hexanal 40V, Negative-QTOFsplash10-0005-9000000000-ce821c93febe83edaba22016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 3-(Methylthio)hexanal 10V, Positive-QTOFsplash10-00kb-8900000000-8c2755abf9aa359b19962021-09-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 3-(Methylthio)hexanal 20V, Positive-QTOFsplash10-0a5c-9000000000-4e5ae73e2c14340357df2021-09-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 3-(Methylthio)hexanal 40V, Positive-QTOFsplash10-0005-9000000000-76c5c7c96b080988c6ea2021-09-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 3-(Methylthio)hexanal 10V, Negative-QTOFsplash10-0002-9300000000-1e8340c65ac8ff50568b2021-09-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 3-(Methylthio)hexanal 20V, Negative-QTOFsplash10-0002-9000000000-e1d92d2a30bee517d7542021-09-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 3-(Methylthio)hexanal 40V, Negative-QTOFsplash10-0002-9000000000-054888caacf38d6424e12021-09-24Wishart 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
  • 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 IDFDB019898
KNApSAcK IDNot Available
Chemspider ID2284010
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound3015979
PDB IDNot Available
ChEBI IDNot Available
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB IDNot Available
Good Scents IDrw1443901
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.. .