Hmdb loader

Showing metabocard for 4-Methoxy-2-methyl-2-butanethiol (HMDB0036194)

Jump To Section:
IdentificationTaxonomyOntologyPhysical propertiesSpectraBiological propertiesConcentrationsLinksReferencesXML
Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2012-09-11 21:15:11 UTC
Update Date2023-02-21 17:25:13 UTC
HMDB IDHMDB0036194
Secondary Accession Numbers
  • HMDB36194
Metabolite Identification
Common Name4-Methoxy-2-methyl-2-butanethiol
Description4-Methoxy-2-methyl-2-butanethiol belongs to the class of organic compounds known as dialkyl ethers. These are organic compounds containing the dialkyl ether functional group, with the formula ROR', where R and R' are alkyl groups. 4-Methoxy-2-methyl-2-butanethiol is a black currant, cat, and catty tasting compound. 4-Methoxy-2-methyl-2-butanethiol has been detected, but not quantified in, several different foods, such as teas (Camellia sinensis), fruits, green tea, black tea, and red tea. This could make 4-methoxy-2-methyl-2-butanethiol a potential biomarker for the consumption of these foods. Based on a literature review a significant number of articles have been published on 4-Methoxy-2-methyl-2-butanethiol.
Structure
Data?1677000313
MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0036194 (4-Methoxy-2-methyl-2-butanethiol)


  Mrv0541 05061308562D          

  8  7  0  0  0  0            999 V2000
    0.8250   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6039    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8250    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1105    1.2375    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
    0.1105    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
  5  4  1  0  0  0  0
  6  1  1  0  0  0  0
  6  2  1  0  0  0  0
  6  4  1  0  0  0  0
  7  3  1  0  0  0  0
  7  5  1  0  0  0  0
  8  6  1  0  0  0  0
M  END
Download

3D MOL for HMDB0036194 (4-Methoxy-2-methyl-2-butanethiol)

HMDB0036194
     RDKit          3D
4-Methoxy-2-methyl-2-butanethiol
 22 21  0  0  0  0  0  0  0  0999 V2000
    2.9640    0.5593    0.4867 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8821   -0.0725   -0.1311 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0336   -0.4800    0.8667 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1928   -1.1824    0.3964 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0515   -0.3326   -0.5120 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5176    0.9258    0.1849 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2637   -1.0890   -0.9560 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1249    0.1853   -1.9772 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.6248    1.4410    1.0841 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    0.8727   -0.2468 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4622   -0.1228    1.2163 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7203    0.3866    1.4806 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5945   -1.1811    1.5209 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8252   -1.3773    1.3125 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0167   -2.1813   -0.0432 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6524    1.5374    0.5046 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1162    1.5014   -0.5520 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1454    0.6847    1.0760 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6917   -0.5605   -1.8494 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9575   -2.1145   -1.2153 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0790   -1.0903   -0.1930 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6210   -0.9192   -2.4536 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
  5  7  1  0
  5  8  1  0
  1  9  1  0
  1 10  1  0
  1 11  1  0
  3 12  1  0
  3 13  1  0
  4 14  1  0
  4 15  1  0
  6 16  1  0
  6 17  1  0
  6 18  1  0
  7 19  1  0
  7 20  1  0
  7 21  1  0
  8 22  1  0
M  END
Download

3D SDF for HMDB0036194 (4-Methoxy-2-methyl-2-butanethiol)


  Mrv0541 05061308562D          

  8  7  0  0  0  0            999 V2000
    0.8250   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6039    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8250    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1105    1.2375    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
    0.1105    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
  5  4  1  0  0  0  0
  6  1  1  0  0  0  0
  6  2  1  0  0  0  0
  6  4  1  0  0  0  0
  7  3  1  0  0  0  0
  7  5  1  0  0  0  0
  8  6  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0036194

> <DATABASE_NAME>
hmdb

> <SMILES>
COCCC(C)(C)S

> <INCHI_IDENTIFIER>
InChI=1S/C6H14OS/c1-6(2,8)4-5-7-3/h8H,4-5H2,1-3H3

> <INCHI_KEY>
XVHGKKGBUDMTIQ-UHFFFAOYSA-N

> <FORMULA>
C6H14OS

> <MOLECULAR_WEIGHT>
134.24

> <EXACT_MASS>
134.07653576

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_AVERAGE_POLARIZABILITY>
15.763706431368593

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
4-methoxy-2-methylbutane-2-thiol

> <ALOGPS_LOGP>
2.15

> <JCHEM_LOGP>
1.2353723223333333

> <ALOGPS_LOGS>
-2.25

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.96976049915453

> <JCHEM_PKA_STRONGEST_BASIC>
-4.1011314270245025

> <JCHEM_POLAR_SURFACE_AREA>
9.23

> <JCHEM_REFRACTIVITY>
39.354200000000006

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
7.48e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
4-methoxy-2-methylbutane-2-thiol

> <JCHEM_VEBER_RULE>
1

$$$$
Download

3D-SDF for HMDB0036194 (4-Methoxy-2-methyl-2-butanethiol)

HMDB0036194
     RDKit          3D
4-Methoxy-2-methyl-2-butanethiol
 22 21  0  0  0  0  0  0  0  0999 V2000
    2.9640    0.5593    0.4867 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8821   -0.0725   -0.1311 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0336   -0.4800    0.8667 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1928   -1.1824    0.3964 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0515   -0.3326   -0.5120 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5176    0.9258    0.1849 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2637   -1.0890   -0.9560 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1249    0.1853   -1.9772 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.6248    1.4410    1.0841 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    0.8727   -0.2468 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4622   -0.1228    1.2163 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7203    0.3866    1.4806 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5945   -1.1811    1.5209 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8252   -1.3773    1.3125 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0167   -2.1813   -0.0432 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6524    1.5374    0.5046 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1162    1.5014   -0.5520 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1454    0.6847    1.0760 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6917   -0.5605   -1.8494 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9575   -2.1145   -1.2153 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0790   -1.0903   -0.1930 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6210   -0.9192   -2.4536 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
  5  7  1  0
  5  8  1  0
  1  9  1  0
  1 10  1  0
  1 11  1  0
  3 12  1  0
  3 13  1  0
  4 14  1  0
  4 15  1  0
  6 16  1  0
  6 17  1  0
  6 18  1  0
  7 19  1  0
  7 20  1  0
  7 21  1  0
  8 22  1  0
M  END
Download

PDB for HMDB0036194 (4-Methoxy-2-methyl-2-butanethiol)

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       1.540  -1.540   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       3.080   0.000   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -1.127   4.620   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       1.540   1.540   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       0.206   2.310   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       1.540   0.000   0.000  0.00  0.00           C+0
HETATM    7  O   UNK     0       0.206   3.850   0.000  0.00  0.00           O+0
HETATM    8  S   UNK     0       0.000   0.000   0.000  0.00  0.00           S+0
CONECT    1    6                                                            
CONECT    2    6                                                            
CONECT    3    7                                                            
CONECT    4    5    6                                                       
CONECT    5    4    7                                                       
CONECT    6    1    2    4    8                                             
CONECT    7    3    5                                                       
CONECT    8    6                                                            
MASTER        0    0    0    0    0    0    0    0    8    0   14    0
END
Download

3D PDB for HMDB0036194 (4-Methoxy-2-methyl-2-butanethiol)

COMPND    HMDB0036194
HETATM    1  C1  UNL     1       2.964   0.559   0.487  1.00  0.00           C  
HETATM    2  O1  UNL     1       1.882  -0.072  -0.131  1.00  0.00           O  
HETATM    3  C2  UNL     1       1.034  -0.480   0.867  1.00  0.00           C  
HETATM    4  C3  UNL     1      -0.193  -1.182   0.396  1.00  0.00           C  
HETATM    5  C4  UNL     1      -1.052  -0.333  -0.512  1.00  0.00           C  
HETATM    6  C5  UNL     1      -1.518   0.926   0.185  1.00  0.00           C  
HETATM    7  C6  UNL     1      -2.264  -1.089  -0.956  1.00  0.00           C  
HETATM    8  S1  UNL     1      -0.125   0.185  -1.977  1.00  0.00           S  
HETATM    9  H1  UNL     1       2.625   1.441   1.084  1.00  0.00           H  
HETATM   10  H2  UNL     1       3.732   0.873  -0.247  1.00  0.00           H  
HETATM   11  H3  UNL     1       3.462  -0.123   1.216  1.00  0.00           H  
HETATM   12  H4  UNL     1       0.720   0.387   1.481  1.00  0.00           H  
HETATM   13  H5  UNL     1       1.594  -1.181   1.521  1.00  0.00           H  
HETATM   14  H6  UNL     1      -0.825  -1.377   1.312  1.00  0.00           H  
HETATM   15  H7  UNL     1      -0.017  -2.181  -0.043  1.00  0.00           H  
HETATM   16  H8  UNL     1      -0.652   1.537   0.505  1.00  0.00           H  
HETATM   17  H9  UNL     1      -2.116   1.501  -0.552  1.00  0.00           H  
HETATM   18  H10 UNL     1      -2.145   0.685   1.076  1.00  0.00           H  
HETATM   19  H11 UNL     1      -2.692  -0.561  -1.849  1.00  0.00           H  
HETATM   20  H12 UNL     1      -1.957  -2.114  -1.215  1.00  0.00           H  
HETATM   21  H13 UNL     1      -3.079  -1.090  -0.193  1.00  0.00           H  
HETATM   22  H14 UNL     1       0.621  -0.919  -2.454  1.00  0.00           H  
CONECT    1    2    9   10   11
CONECT    2    3
CONECT    3    4   12   13
CONECT    4    5   14   15
CONECT    5    6    7    8
CONECT    6   16   17   18
CONECT    7   19   20   21
CONECT    8   22
END
Download

SMILES for HMDB0036194 (4-Methoxy-2-methyl-2-butanethiol)

COCCC(C)(C)S
Download

INCHI for HMDB0036194 (4-Methoxy-2-methyl-2-butanethiol)

InChI=1S/C6H14OS/c1-6(2,8)4-5-7-3/h8H,4-5H2,1-3H3
Download
View in JSmolView Stereo Labels
Synonyms
ValueSource
4-Methoxy-2-methyl-2-butanethiol, 9ciHMDB
4-Methoxy-2-methyl-2-mercaptobutaneHMDB
4-Methoxy-2-methylbutanethiol-2HMDB
Chemical FormulaC6H14OS
Average Molecular Weight134.24
Monoisotopic Molecular Weight134.07653576
IUPAC Name4-methoxy-2-methylbutane-2-thiol
Traditional Name4-methoxy-2-methylbutane-2-thiol
CAS Registry Number94087-83-9
SMILES
COCCC(C)(C)S
InChI Identifier
InChI=1S/C6H14OS/c1-6(2,8)4-5-7-3/h8H,4-5H2,1-3H3
InChI KeyXVHGKKGBUDMTIQ-UHFFFAOYSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as dialkyl ethers. These are organic compounds containing the dialkyl ether functional group, with the formula ROR', where R and R' are alkyl groups.
KingdomOrganic compounds
Super ClassOrganic oxygen compounds
ClassOrganooxygen compounds
Sub ClassEthers
Direct ParentDialkyl ethers
Alternative Parents
Substituents
  • Dialkyl ether
  • Alkylthiol
  • Hydrocarbon derivative
  • Organosulfur compound
  • Aliphatic acyclic compound
Molecular FrameworkAliphatic acyclic compounds
External DescriptorsNot Available
Ontology
Physiological effect
Organoleptic effect
Disposition
Biological locationRoute of exposureSource
ProcessNot Available
Role
Biological role
Physical Properties
StateNot Available
Experimental Molecular Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling Point159.00 to 160.00 °C. @ 760.00 mm HgThe Good Scents Company Information System
Water Solubility2263 mg/L @ 25 °C (est)The Good Scents Company Information System
LogP1.825 (est)The Good Scents Company Information System
Experimental Chromatographic PropertiesNot Available
Predicted Molecular Properties
PropertyValueSource
Water Solubility0.75 g/LALOGPS
logP2.15ALOGPS
logP1.24ChemAxon
logS-2.2ALOGPS
pKa (Strongest Acidic)9.97ChemAxon
pKa (Strongest Basic)-4.1ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count1ChemAxon
Hydrogen Donor Count1ChemAxon
Polar Surface Area9.23 ŲChemAxon
Rotatable Bond Count3ChemAxon
Refractivity39.35 m³·mol⁻¹ChemAxon
Polarizability15.76 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]+127.72831661259
DarkChem[M-H]-123.87131661259
DeepCCS[M+H]+135.4930932474
DeepCCS[M-H]-133.3230932474
DeepCCS[M-2H]-169.10230932474
DeepCCS[M+Na]+144.0630932474
AllCCS[M+H]+128.632859911
AllCCS[M+H-H2O]+124.632859911
AllCCS[M+NH4]+132.432859911
AllCCS[M+Na]+133.532859911
AllCCS[M-H]-135.132859911
AllCCS[M+Na-2H]-138.732859911
AllCCS[M+HCOO]-142.632859911

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
4-Methoxy-2-methyl-2-butanethiolCOCCC(C)(C)S1206.0Standard polar33892256
4-Methoxy-2-methyl-2-butanethiolCOCCC(C)(C)S911.0Standard non polar33892256
4-Methoxy-2-methyl-2-butanethiolCOCCC(C)(C)S906.4Semi standard non polar33892256

Derivatized

Derivative Name / StructureSMILESKovats RI ValueColumn TypeReference
4-Methoxy-2-methyl-2-butanethiol,1TMS,isomer #1COCCC(C)(C)S[Si](C)(C)C1154.6Semi standard non polar33892256
4-Methoxy-2-methyl-2-butanethiol,1TMS,isomer #1COCCC(C)(C)S[Si](C)(C)C1151.8Standard non polar33892256
4-Methoxy-2-methyl-2-butanethiol,1TBDMS,isomer #1COCCC(C)(C)S[Si](C)(C)C(C)(C)C1388.5Semi standard non polar33892256
4-Methoxy-2-methyl-2-butanethiol,1TBDMS,isomer #1COCCC(C)(C)S[Si](C)(C)C(C)(C)C1379.7Standard non polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted GC-MSPredicted GC-MS Spectrum - 4-Methoxy-2-methyl-2-butanethiol GC-MS (Non-derivatized) - 70eV, Positivesplash10-004j-9200000000-eb06bf94941d1eab2d4d2017-09-01Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 4-Methoxy-2-methyl-2-butanethiol 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 - 4-Methoxy-2-methyl-2-butanethiol 10V, Positive-QTOFsplash10-0f79-1900000000-c1138931f14d4b7b40ee2016-08-02Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 4-Methoxy-2-methyl-2-butanethiol 20V, Positive-QTOFsplash10-0iki-9400000000-6a9d46cccd9cb867fe072016-08-02Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 4-Methoxy-2-methyl-2-butanethiol 40V, Positive-QTOFsplash10-014i-9100000000-f870221aa77b8caf26d02016-08-02Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 4-Methoxy-2-methyl-2-butanethiol 10V, Negative-QTOFsplash10-001j-6900000000-b7ddf5e7409af80db4f02016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 4-Methoxy-2-methyl-2-butanethiol 20V, Negative-QTOFsplash10-001i-8900000000-d9643b4e6ffd202cd56b2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 4-Methoxy-2-methyl-2-butanethiol 40V, Negative-QTOFsplash10-001i-9100000000-c7c0b8a099d919add5242016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 4-Methoxy-2-methyl-2-butanethiol 10V, Positive-QTOFsplash10-0uxr-9700000000-3136cae8f8baf254ffa12021-09-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 4-Methoxy-2-methyl-2-butanethiol 20V, Positive-QTOFsplash10-0a4i-9000000000-999eded3f3fbbb791b8c2021-09-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 4-Methoxy-2-methyl-2-butanethiol 40V, Positive-QTOFsplash10-056u-9000000000-7ea81fca466e116b1ffc2021-09-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 4-Methoxy-2-methyl-2-butanethiol 10V, Negative-QTOFsplash10-001i-5900000000-2e69549f788c3fa457772021-09-25Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 4-Methoxy-2-methyl-2-butanethiol 20V, Negative-QTOFsplash10-001i-9800000000-17004514dd0c984d56452021-09-25Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 4-Methoxy-2-methyl-2-butanethiol 40V, Negative-QTOFsplash10-016r-9500000000-ed19dc2d54d2074a63b52021-09-25Wishart 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+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 IDFDB015049
KNApSAcK IDNot Available
Chemspider ID458729
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkCat pheromone
METLIN IDNot Available
PubChem Compound526195
PDB IDNot Available
ChEBI IDNot Available
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB IDNot Available
Good Scents IDrw1038351
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.. .