Hmdb loader

Showing metabocard for S-Methyl hexanethioate (HMDB0039465)

Jump To Section:
IdentificationTaxonomyOntologyPhysical propertiesSpectraBiological propertiesConcentrationsLinksReferencesXML
Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2012-09-12 00:55:56 UTC
Update Date2023-02-21 17:26:58 UTC
HMDB IDHMDB0039465
Secondary Accession Numbers
  • HMDB39465
Metabolite Identification
Common NameS-Methyl hexanethioate
DescriptionS-Methyl hexanethioate belongs to the class of organic compounds known as fatty acyl thioesters. These are thioester derivatives of a fatty acid with the general formula RC(=O)SR', where R is the fatty acyl chain. Based on a literature review a small amount of articles have been published on S-Methyl hexanethioate.
Structure
Data?1677000418
MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0039465 (S-Methyl hexanethioate)


  Mrv0541 05061311102D          

  9  8  0  0  0  0            999 V2000
    1.0461    1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0474    1.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7605    1.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4750    1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1895    1.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9039    1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6184    1.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6184    2.6664    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3329    1.4289    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
  5  4  1  0  0  0  0
  6  5  1  0  0  0  0
  7  6  1  0  0  0  0
  8  7  2  0  0  0  0
  9  2  1  0  0  0  0
  9  7  1  0  0  0  0
M  END
Download

3D MOL for HMDB0039465 (S-Methyl hexanethioate)

HMDB0039465
     RDKit          3D
S-Methyl hexanethioate
 23 22  0  0  0  0  0  0  0  0999 V2000
   -4.0216    0.2496    0.7157 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6291   -0.3739    0.7915 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6637    0.5462    0.0342 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3061   -0.0921    0.1264 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7684    0.6870   -0.5697 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0514   -0.0511   -0.4019 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1184   -1.1078    0.2166 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5714    0.5833   -1.1066 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.9606   -0.5017   -0.7538 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7278   -0.5041    1.0924 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1903    0.5032   -0.3429 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0040    1.1168    1.3930 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6157   -1.3880    0.3937 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3746   -0.4249    1.8696 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7010    1.5644    0.4355 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9876    0.5315   -1.0235 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0410   -0.1371    1.2061 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3414   -1.0967   -0.2995 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5378    0.8723   -1.6404 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8987    1.6993   -0.0963 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2799   -0.4414    0.3212 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7922   -0.2903   -1.4358 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6252   -1.5641   -0.9256 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
  6  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
  4 18  1  0
  5 19  1  0
  5 20  1  0
  9 21  1  0
  9 22  1  0
  9 23  1  0
M  END
Download

3D SDF for HMDB0039465 (S-Methyl hexanethioate)


  Mrv0541 05061311102D          

  9  8  0  0  0  0            999 V2000
    1.0461    1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0474    1.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7605    1.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4750    1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1895    1.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9039    1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6184    1.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6184    2.6664    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3329    1.4289    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
  5  4  1  0  0  0  0
  6  5  1  0  0  0  0
  7  6  1  0  0  0  0
  8  7  2  0  0  0  0
  9  2  1  0  0  0  0
  9  7  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0039465

> <DATABASE_NAME>
hmdb

> <SMILES>
CCCCCC(=O)SC

> <INCHI_IDENTIFIER>
InChI=1S/C7H14OS/c1-3-4-5-6-7(8)9-2/h3-6H2,1-2H3

> <INCHI_KEY>
AKGAHYLJHAOPKQ-UHFFFAOYSA-N

> <FORMULA>
C7H14OS

> <MOLECULAR_WEIGHT>
146.25

> <EXACT_MASS>
146.07653576

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_AVERAGE_POLARIZABILITY>
17.057536380864796

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
1-(methylsulfanyl)hexan-1-one

> <ALOGPS_LOGP>
2.49

> <JCHEM_LOGP>
2.711419690666667

> <ALOGPS_LOGS>
-2.51

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-6.0434069093806215

> <JCHEM_POLAR_SURFACE_AREA>
17.07

> <JCHEM_REFRACTIVITY>
42.138400000000004

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.50e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
1-(methylsulfanyl)hexan-1-one

> <JCHEM_VEBER_RULE>
1

$$$$
Download

3D-SDF for HMDB0039465 (S-Methyl hexanethioate)

HMDB0039465
     RDKit          3D
S-Methyl hexanethioate
 23 22  0  0  0  0  0  0  0  0999 V2000
   -4.0216    0.2496    0.7157 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6291   -0.3739    0.7915 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6637    0.5462    0.0342 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3061   -0.0921    0.1264 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7684    0.6870   -0.5697 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0514   -0.0511   -0.4019 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1184   -1.1078    0.2166 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5714    0.5833   -1.1066 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.9606   -0.5017   -0.7538 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7278   -0.5041    1.0924 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1903    0.5032   -0.3429 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0040    1.1168    1.3930 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6157   -1.3880    0.3937 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3746   -0.4249    1.8696 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7010    1.5644    0.4355 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9876    0.5315   -1.0235 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0410   -0.1371    1.2061 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3414   -1.0967   -0.2995 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5378    0.8723   -1.6404 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8987    1.6993   -0.0963 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2799   -0.4414    0.3212 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7922   -0.2903   -1.4358 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6252   -1.5641   -0.9256 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
  6  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
  4 18  1  0
  5 19  1  0
  5 20  1  0
  9 21  1  0
  9 22  1  0
  9 23  1  0
M  END
Download

PDB for HMDB0039465 (S-Methyl hexanethioate)

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       1.953   2.667   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      11.288   3.437   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       3.286   3.437   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       4.620   2.667   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       5.954   3.437   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       7.287   2.667   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       8.621   3.437   0.000  0.00  0.00           C+0
HETATM    8  O   UNK     0       8.621   4.977   0.000  0.00  0.00           O+0
HETATM    9  S   UNK     0       9.955   2.667   0.000  0.00  0.00           S+0
CONECT    1    3                                                            
CONECT    2    9                                                            
CONECT    3    1    4                                                       
CONECT    4    3    5                                                       
CONECT    5    4    6                                                       
CONECT    6    5    7                                                       
CONECT    7    6    8    9                                                  
CONECT    8    7                                                            
CONECT    9    2    7                                                       
MASTER        0    0    0    0    0    0    0    0    9    0   16    0
END
Download

3D PDB for HMDB0039465 (S-Methyl hexanethioate)

COMPND    HMDB0039465
HETATM    1  C1  UNL     1      -4.022   0.250   0.716  1.00  0.00           C  
HETATM    2  C2  UNL     1      -2.629  -0.374   0.791  1.00  0.00           C  
HETATM    3  C3  UNL     1      -1.664   0.546   0.034  1.00  0.00           C  
HETATM    4  C4  UNL     1      -0.306  -0.092   0.126  1.00  0.00           C  
HETATM    5  C5  UNL     1       0.768   0.687  -0.570  1.00  0.00           C  
HETATM    6  C6  UNL     1       2.051  -0.051  -0.402  1.00  0.00           C  
HETATM    7  O1  UNL     1       2.118  -1.108   0.217  1.00  0.00           O  
HETATM    8  S1  UNL     1       3.571   0.583  -1.107  1.00  0.00           S  
HETATM    9  C7  UNL     1       4.961  -0.502  -0.754  1.00  0.00           C  
HETATM   10  H1  UNL     1      -4.728  -0.504   1.092  1.00  0.00           H  
HETATM   11  H2  UNL     1      -4.190   0.503  -0.343  1.00  0.00           H  
HETATM   12  H3  UNL     1      -4.004   1.117   1.393  1.00  0.00           H  
HETATM   13  H4  UNL     1      -2.616  -1.388   0.394  1.00  0.00           H  
HETATM   14  H5  UNL     1      -2.375  -0.425   1.870  1.00  0.00           H  
HETATM   15  H6  UNL     1      -1.701   1.564   0.435  1.00  0.00           H  
HETATM   16  H7  UNL     1      -1.988   0.532  -1.024  1.00  0.00           H  
HETATM   17  H8  UNL     1      -0.041  -0.137   1.206  1.00  0.00           H  
HETATM   18  H9  UNL     1      -0.341  -1.097  -0.299  1.00  0.00           H  
HETATM   19  H10 UNL     1       0.538   0.872  -1.640  1.00  0.00           H  
HETATM   20  H11 UNL     1       0.899   1.699  -0.096  1.00  0.00           H  
HETATM   21  H12 UNL     1       5.280  -0.441   0.321  1.00  0.00           H  
HETATM   22  H13 UNL     1       5.792  -0.290  -1.436  1.00  0.00           H  
HETATM   23  H14 UNL     1       4.625  -1.564  -0.926  1.00  0.00           H  
CONECT    1    2   10   11   12
CONECT    2    3   13   14
CONECT    3    4   15   16
CONECT    4    5   17   18
CONECT    5    6   19   20
CONECT    6    7    7    8
CONECT    8    9
CONECT    9   21   22   23
END
Download

SMILES for HMDB0039465 (S-Methyl hexanethioate)

CCCCCC(=O)SC
Download

INCHI for HMDB0039465 (S-Methyl hexanethioate)

InChI=1S/C7H14OS/c1-3-4-5-6-7(8)9-2/h3-6H2,1-2H3
Download
View in JSmolView Stereo Labels
Synonyms
ValueSource
S-Methyl hexanethioic acidGenerator
FEMA 3862HMDB
Hexanethioic acid, S-methyl esterHMDB
Methanethiol caproateHMDB
1-(Methylsulphanyl)hexan-1-oneGenerator
Chemical FormulaC7H14OS
Average Molecular Weight146.25
Monoisotopic Molecular Weight146.07653576
IUPAC Name1-(methylsulfanyl)hexan-1-one
Traditional Name1-(methylsulfanyl)hexan-1-one
CAS Registry Number2432-77-1
SMILES
CCCCCC(=O)SC
InChI Identifier
InChI=1S/C7H14OS/c1-3-4-5-6-7(8)9-2/h3-6H2,1-2H3
InChI KeyAKGAHYLJHAOPKQ-UHFFFAOYSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as fatty acyl thioesters. These are thioester derivatives of a fatty acid with the general formula RC(=O)SR', where R is the fatty acyl chain.
KingdomOrganic compounds
Super ClassLipids and lipid-like molecules
ClassFatty Acyls
Sub ClassFatty acyl thioesters
Direct ParentFatty acyl thioesters
Alternative Parents
Substituents
  • Fatty acyl thioester
  • Carbothioic s-ester
  • Thiocarboxylic acid ester
  • Sulfenyl compound
  • Thiocarboxylic acid or derivatives
  • Carboxylic acid derivative
  • Organic oxygen compound
  • Organic oxide
  • Hydrocarbon derivative
  • Organosulfur compound
  • Organooxygen compound
  • Carbonyl group
  • 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 Point120.00 to 122.00 °C. @ 0.00 mm HgThe Good Scents Company Information System
Water Solubility1066 mg/L @ 25 °C (est)The Good Scents Company Information System
LogP2.897 (est)The Good Scents Company Information System
Experimental Chromatographic PropertiesNot Available
Predicted Molecular Properties
PropertyValueSource
Water Solubility0.45 g/LALOGPS
logP2.49ALOGPS
logP2.71ChemAxon
logS-2.5ALOGPS
pKa (Strongest Basic)-6ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count1ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area17.07 ŲChemAxon
Rotatable Bond Count5ChemAxon
Refractivity42.14 m³·mol⁻¹ChemAxon
Polarizability17.06 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]+133.18431661259
DarkChem[M-H]-130.39631661259
DeepCCS[M+H]+134.94130932474
DeepCCS[M-H]-132.49230932474
DeepCCS[M-2H]-168.78830932474
DeepCCS[M+Na]+143.56330932474
AllCCS[M+H]+134.732859911
AllCCS[M+H-H2O]+130.732859911
AllCCS[M+NH4]+138.432859911
AllCCS[M+Na]+139.532859911
AllCCS[M-H]-140.932859911
AllCCS[M+Na-2H]-143.732859911
AllCCS[M+HCOO]-146.832859911

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, 2022.5.91 minutes32390414
Predicted by Siyang on May 30, 202215.8787 minutes33406817
Predicted by Siyang using ReTip algorithm on June 8, 20222.89 minutes32390414
AjsUoB = Accucore 150 Amide HILIC with 10mM Ammonium Formate, 0.1% Formic Acid30.6 seconds40023050
Fem_Long = Waters ACQUITY UPLC HSS T3 C18 with Water:MeOH and 0.1% Formic Acid1981.4 seconds40023050
Fem_Lipids = Ascentis Express C18 with (60:40 water:ACN):(90:10 IPA:ACN) and 10mM NH4COOH + 0.1% Formic Acid553.2 seconds40023050
Life_Old = Waters ACQUITY UPLC BEH C18 with Water:(20:80 acetone:ACN) and 0.1% Formic Acid209.0 seconds40023050
Life_New = RP Waters ACQUITY UPLC HSS T3 C18 with Water:(30:70 MeOH:ACN) and 0.1% Formic Acid380.8 seconds40023050
RIKEN = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid346.8 seconds40023050
Eawag_XBridgeC18 = XBridge C18 3.5u 2.1x50 mm with Water:MeOH and 0.1% Formic Acid658.2 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 Acid684.3 seconds40023050
HILIC_BDD_2 = Merck SeQuant ZIC-HILIC with ACN(0.1% formic acid):water(16 mM ammonium formate)135.5 seconds40023050
UniToyama_Atlantis = RP Waters Atlantis T3 (2.1 x 150 mm, 5 um) with ACN:Water and 0.1% Formic Acid1360.7 seconds40023050
BDD_C18 = Hypersil Gold 1.9µm C18 with Water:ACN and 0.1% Formic Acid415.7 seconds40023050
UFZ_Phenomenex = Kinetex Core-Shell C18 2.6 um, 3.0 x 100 mm, Phenomenex with Water:MeOH and 0.1% Formic Acid1386.6 seconds40023050
SNU_RIKEN_POS = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid482.0 seconds40023050
RPMMFDA = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid416.5 seconds40023050
MTBLS87 = Merck SeQuant ZIC-pHILIC column with ACN:Water and :ammonium carbonate562.3 seconds40023050
KI_GIAR_zic_HILIC_pH2_7 = Merck SeQuant ZIC-HILIC with ACN:Water and 0.1% FA534.0 seconds40023050
Meister zic-pHILIC pH9.3 = Merck SeQuant ZIC-pHILIC column with ACN:Water 5mM NH4Ac pH9.3 and 5mM ammonium acetate in water27.2 seconds40023050

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
S-Methyl hexanethioateCCCCCC(=O)SC1553.4Standard polar33892256
S-Methyl hexanethioateCCCCCC(=O)SC1094.8Standard non polar33892256
S-Methyl hexanethioateCCCCCC(=O)SC1107.4Semi standard non polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted GC-MSPredicted GC-MS Spectrum - S-Methyl hexanethioate GC-MS (Non-derivatized) - 70eV, Positivesplash10-0095-9100000000-3c336f53f836ad30e9032017-09-01Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - S-Methyl hexanethioate 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 - S-Methyl hexanethioate 10V, Positive-QTOFsplash10-0002-2900000000-eefd3fd6989230a587c82016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - S-Methyl hexanethioate 20V, Positive-QTOFsplash10-002b-9700000000-465c6018989f1c81bd582016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - S-Methyl hexanethioate 40V, Positive-QTOFsplash10-0597-9000000000-7d5d181b075433f0a1ee2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - S-Methyl hexanethioate 10V, Negative-QTOFsplash10-0002-9700000000-616cbc7a8541b4baacb12016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - S-Methyl hexanethioate 20V, Negative-QTOFsplash10-0002-9100000000-88556adc92db3ea52bf52016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - S-Methyl hexanethioate 40V, Negative-QTOFsplash10-0002-9000000000-dbc14d3d1658340507592016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - S-Methyl hexanethioate 10V, Positive-QTOFsplash10-05gm-9100000000-523f8bdfdd94c5266e282021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - S-Methyl hexanethioate 20V, Positive-QTOFsplash10-05gl-9000000000-6dd81da5e07e8d8d2b832021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - S-Methyl hexanethioate 40V, Positive-QTOFsplash10-052g-9000000000-18ea9961eb69f2a5e6b82021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - S-Methyl hexanethioate 10V, Negative-QTOFsplash10-0002-9100000000-af1038cc564087f2b5372021-09-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - S-Methyl hexanethioate 20V, Negative-QTOFsplash10-0002-9000000000-e1d92d2a30bee517d7542021-09-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - S-Methyl hexanethioate 40V, Negative-QTOFsplash10-0002-9000000000-98a09942199940373c7b2021-09-23Wishart 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 IDFDB019069
KNApSAcK IDNot Available
Chemspider ID68041
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound75515
PDB IDNot Available
ChEBI IDNot Available
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB IDNot Available
Good Scents IDrw1468541
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Not Available
General References
  1. Simons K, Toomre D: Lipid rafts and signal transduction. Nat Rev Mol Cell Biol. 2000 Oct;1(1):31-9. [PubMed:11413487 ]
  2. Watson AD: Thematic review series: systems biology approaches to metabolic and cardiovascular disorders. Lipidomics: a global approach to lipid analysis in biological systems. J Lipid Res. 2006 Oct;47(10):2101-11. Epub 2006 Aug 10. [PubMed:16902246 ]
  3. Sethi JK, Vidal-Puig AJ: Thematic review series: adipocyte biology. Adipose tissue function and plasticity orchestrate nutritional adaptation. J Lipid Res. 2007 Jun;48(6):1253-62. Epub 2007 Mar 20. [PubMed:17374880 ]
  4. Lingwood D, Simons K: Lipid rafts as a membrane-organizing principle. Science. 2010 Jan 1;327(5961):46-50. doi: 10.1126/science.1174621. [PubMed:20044567 ]
  5. (). Yannai, Shmuel. (2004) Dictionary of food compounds with CD-ROM: Additives, flavors, and ingredients. Boca Raton: Chapman & Hall/CRC.. .
  6. Gunstone, Frank D., John L. Harwood, and Albert J. Dijkstra (2007). The lipid handbook with CD-ROM. CRC Press.