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Showing metabocard for 4-(Methylthio)-2-butanone (HMDB0031316)

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Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2012-09-11 17:42:17 UTC
Update Date2023-02-21 17:20:21 UTC
HMDB IDHMDB0031316
Secondary Accession Numbers
  • HMDB31316
Metabolite Identification
Common Name4-(Methylthio)-2-butanone
Description4-(Methylthio)-2-butanone belongs to the class of organic compounds known as ketones. These are organic compounds in which a carbonyl group is bonded to two carbon atoms R2C=O (neither R may be a hydrogen atom). Ketones that have one or more alpha-hydrogen atoms undergo keto-enol tautomerization, the tautomer being an enol. 4-(Methylthio)-2-butanone is a sweet, earthy, and fruit tasting compound. Based on a literature review very few articles have been published on 4-(Methylthio)-2-butanone.
Structure
Data?1677000021
MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0031316 (4-(Methylthio)-2-butanone)


  Mrv1652304272018212D          

  7  6  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4290    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1435    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8580    0.0000    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
  1  5  1  0  0  0  0
  2  7  1  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  4  7  1  0  0  0  0
  5  6  2  0  0  0  0
M  END
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3D MOL for HMDB0031316 (4-(Methylthio)-2-butanone)

HMDB0031316
     RDKit          3D
4-(Methylthio)-2-butanone
 17 16  0  0  0  0  0  0  0  0999 V2000
    3.1367   -0.2370    0.1677 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1356    1.0622   -0.5505 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.4898    1.1886    0.1427 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3696   -0.0125   -0.1624 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7107    0.1688    0.4469 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7914   -0.8404    0.3093 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9605    1.1747    1.0888 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1910    0.1344    0.3166 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7651   -0.6267    1.1274 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2311   -1.0669   -0.5863 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0080    2.0807   -0.3414 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4589    1.3949    1.2241 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0657   -0.9256    0.3416 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4587   -0.2213   -1.2348 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1138   -1.1966    1.3027 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6876   -0.4190   -0.2092 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3895   -1.6584   -0.3267 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  2  0
  1  8  1  0
  1  9  1  0
  1 10  1  0
  3 11  1  0
  3 12  1  0
  4 13  1  0
  4 14  1  0
  6 15  1  0
  6 16  1  0
  6 17  1  0
M  END
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3D SDF for HMDB0031316 (4-(Methylthio)-2-butanone)


  Mrv1652304272018212D          

  7  6  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4290    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1435    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8580    0.0000    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
  1  5  1  0  0  0  0
  2  7  1  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  4  7  1  0  0  0  0
  5  6  2  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0031316

> <DATABASE_NAME>
hmdb

> <SMILES>
CSCCC(C)=O

> <INCHI_IDENTIFIER>
InChI=1S/C5H10OS/c1-5(6)3-4-7-2/h3-4H2,1-2H3

> <INCHI_KEY>
DRGHCRKOWMAZAO-UHFFFAOYSA-N

> <FORMULA>
C5H10OS

> <MOLECULAR_WEIGHT>
118.197

> <EXACT_MASS>
118.045235632

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_ATOM_COUNT>
17

> <JCHEM_AVERAGE_POLARIZABILITY>
13.293902661812258

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
4-(methylsulfanyl)butan-2-one

> <ALOGPS_LOGP>
1.33

> <JCHEM_LOGP>
1.1644231046666667

> <ALOGPS_LOGS>
-1.26

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
19.22592212900243

> <JCHEM_PKA_STRONGEST_BASIC>
-7.289404571470424

> <JCHEM_POLAR_SURFACE_AREA>
17.07

> <JCHEM_REFRACTIVITY>
33.275999999999996

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
6.44e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
4-(methylsulfanyl)butan-2-one

> <JCHEM_VEBER_RULE>
1

$$$$
Download

3D-SDF for HMDB0031316 (4-(Methylthio)-2-butanone)

HMDB0031316
     RDKit          3D
4-(Methylthio)-2-butanone
 17 16  0  0  0  0  0  0  0  0999 V2000
    3.1367   -0.2370    0.1677 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1356    1.0622   -0.5505 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.4898    1.1886    0.1427 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3696   -0.0125   -0.1624 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7107    0.1688    0.4469 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7914   -0.8404    0.3093 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9605    1.1747    1.0888 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1910    0.1344    0.3166 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7651   -0.6267    1.1274 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2311   -1.0669   -0.5863 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0080    2.0807   -0.3414 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4589    1.3949    1.2241 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0657   -0.9256    0.3416 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4587   -0.2213   -1.2348 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1138   -1.1966    1.3027 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6876   -0.4190   -0.2092 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3895   -1.6584   -0.3267 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  2  0
  1  8  1  0
  1  9  1  0
  1 10  1  0
  3 11  1  0
  3 12  1  0
  4 13  1  0
  4 14  1  0
  6 15  1  0
  6 16  1  0
  6 17  1  0
M  END
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PDB for HMDB0031316 (4-(Methylthio)-2-butanone)

HEADER    PROTEIN                                 27-APR-20   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   27-APR-20         0                                  
HETATM    1  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       6.669   0.770   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       2.667   0.000   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       4.001   0.770   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       1.334   0.770   0.000  0.00  0.00           C+0
HETATM    6  O   UNK     0       1.334   2.310   0.000  0.00  0.00           O+0
HETATM    7  S   UNK     0       5.335   0.000   0.000  0.00  0.00           S+0
CONECT    1    5                                                            
CONECT    2    7                                                            
CONECT    3    4    5                                                       
CONECT    4    3    7                                                       
CONECT    5    1    3    6                                                  
CONECT    6    5                                                            
CONECT    7    2    4                                                       
MASTER        0    0    0    0    0    0    0    0    7    0   12    0
END
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3D PDB for HMDB0031316 (4-(Methylthio)-2-butanone)

COMPND    HMDB0031316
HETATM    1  C1  UNL     1       3.137  -0.237   0.168  1.00  0.00           C  
HETATM    2  S1  UNL     1       2.136   1.062  -0.550  1.00  0.00           S  
HETATM    3  C2  UNL     1       0.490   1.189   0.143  1.00  0.00           C  
HETATM    4  C3  UNL     1      -0.370  -0.012  -0.162  1.00  0.00           C  
HETATM    5  C4  UNL     1      -1.711   0.169   0.447  1.00  0.00           C  
HETATM    6  C5  UNL     1      -2.791  -0.840   0.309  1.00  0.00           C  
HETATM    7  O1  UNL     1      -1.961   1.175   1.089  1.00  0.00           O  
HETATM    8  H1  UNL     1       4.191   0.134   0.317  1.00  0.00           H  
HETATM    9  H2  UNL     1       2.765  -0.627   1.127  1.00  0.00           H  
HETATM   10  H3  UNL     1       3.231  -1.067  -0.586  1.00  0.00           H  
HETATM   11  H4  UNL     1       0.008   2.081  -0.341  1.00  0.00           H  
HETATM   12  H5  UNL     1       0.459   1.395   1.224  1.00  0.00           H  
HETATM   13  H6  UNL     1       0.066  -0.926   0.342  1.00  0.00           H  
HETATM   14  H7  UNL     1      -0.459  -0.221  -1.235  1.00  0.00           H  
HETATM   15  H8  UNL     1      -3.114  -1.197   1.303  1.00  0.00           H  
HETATM   16  H9  UNL     1      -3.688  -0.419  -0.209  1.00  0.00           H  
HETATM   17  H10 UNL     1      -2.390  -1.658  -0.327  1.00  0.00           H  
CONECT    1    2    8    9   10
CONECT    2    3
CONECT    3    4   11   12
CONECT    4    5   13   14
CONECT    5    6    7    7
CONECT    6   15   16   17
END
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SMILES for HMDB0031316 (4-(Methylthio)-2-butanone)

CSCCC(C)=O
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INCHI for HMDB0031316 (4-(Methylthio)-2-butanone)

InChI=1S/C5H10OS/c1-5(6)3-4-7-2/h3-4H2,1-2H3
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View in JSmolView NMR AssignmentsView Stereo Labels
Synonyms
ValueSource
4-(methylthio)-2-Butanone, 8ciHMDB
4-(methylthio)Butan-2-oneHMDB
4-methylthio-2-ButanoneHMDB
FEMA 3375HMDB
4-(Methylsulphanyl)butan-2-oneGenerator
Chemical FormulaC5H10OS
Average Molecular Weight118.197
Monoisotopic Molecular Weight118.045235632
IUPAC Name4-(methylsulfanyl)butan-2-one
Traditional Name4-(methylsulfanyl)butan-2-one
CAS Registry Number34047-39-7
SMILES
CSCCC(C)=O
InChI Identifier
InChI=1S/C5H10OS/c1-5(6)3-4-7-2/h3-4H2,1-2H3
InChI KeyDRGHCRKOWMAZAO-UHFFFAOYSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as ketones. These are organic compounds in which a carbonyl group is bonded to two carbon atoms R2C=O (neither R may be a hydrogen atom). Ketones that have one or more alpha-hydrogen atoms undergo keto-enol tautomerization, the tautomer being an enol.
KingdomOrganic compounds
Super ClassOrganic oxygen compounds
ClassOrganooxygen compounds
Sub ClassCarbonyl compounds
Direct ParentKetones
Alternative Parents
Substituents
  • Ketone
  • 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 application
Physical Properties
StateNot Available
Experimental Molecular Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling Point105.00 to 107.00 °C. @ 55.00 mm HgThe Good Scents Company Information System
Water Solubility51940 mg/L @ 25 °C (est)The Good Scents Company Information System
LogP0.646 (est)The Good Scents Company Information System
Experimental Chromatographic PropertiesNot Available
Predicted Molecular Properties
PropertyValueSource
Water Solubility6.44 g/LALOGPS
logP1.33ALOGPS
logP1.16ChemAxon
logS-1.3ALOGPS
pKa (Strongest Acidic)19.23ChemAxon
pKa (Strongest Basic)-7.3ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count1ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area17.07 ŲChemAxon
Rotatable Bond Count3ChemAxon
Refractivity33.28 m³·mol⁻¹ChemAxon
Polarizability13.29 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]+123.38131661259
DarkChem[M-H]-118.55231661259
DeepCCS[M+H]+131.48530932474
DeepCCS[M-H]-129.58930932474
DeepCCS[M-2H]-165.12230932474
DeepCCS[M+Na]+139.54730932474
AllCCS[M+H]+125.832859911
AllCCS[M+H-H2O]+121.632859911
AllCCS[M+NH4]+129.732859911
AllCCS[M+Na]+130.832859911
AllCCS[M-H]-135.732859911
AllCCS[M+Na-2H]-139.632859911
AllCCS[M+HCOO]-143.932859911

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, 2022.3.61 minutes32390414
Predicted by Siyang on May 30, 202211.7446 minutes33406817
Predicted by Siyang using ReTip algorithm on June 8, 20222.2 minutes32390414
AjsUoB = Accucore 150 Amide HILIC with 10mM Ammonium Formate, 0.1% Formic Acid48.0 seconds40023050
Fem_Long = Waters ACQUITY UPLC HSS T3 C18 with Water:MeOH and 0.1% Formic Acid1575.3 seconds40023050
Fem_Lipids = Ascentis Express C18 with (60:40 water:ACN):(90:10 IPA:ACN) and 10mM NH4COOH + 0.1% Formic Acid421.8 seconds40023050
Life_Old = Waters ACQUITY UPLC BEH C18 with Water:(20:80 acetone:ACN) and 0.1% Formic Acid138.1 seconds40023050
Life_New = RP Waters ACQUITY UPLC HSS T3 C18 with Water:(30:70 MeOH:ACN) and 0.1% Formic Acid277.1 seconds40023050
RIKEN = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid143.6 seconds40023050
Eawag_XBridgeC18 = XBridge C18 3.5u 2.1x50 mm with Water:MeOH and 0.1% Formic Acid397.8 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 Acid512.4 seconds40023050
HILIC_BDD_2 = Merck SeQuant ZIC-HILIC with ACN(0.1% formic acid):water(16 mM ammonium formate)134.5 seconds40023050
UniToyama_Atlantis = RP Waters Atlantis T3 (2.1 x 150 mm, 5 um) with ACN:Water and 0.1% Formic Acid975.2 seconds40023050
BDD_C18 = Hypersil Gold 1.9µm C18 with Water:ACN and 0.1% Formic Acid318.9 seconds40023050
UFZ_Phenomenex = Kinetex Core-Shell C18 2.6 um, 3.0 x 100 mm, Phenomenex with Water:MeOH and 0.1% Formic Acid983.6 seconds40023050
SNU_RIKEN_POS = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid319.7 seconds40023050
RPMMFDA = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid319.5 seconds40023050
MTBLS87 = Merck SeQuant ZIC-pHILIC column with ACN:Water and :ammonium carbonate383.4 seconds40023050
KI_GIAR_zic_HILIC_pH2_7 = Merck SeQuant ZIC-HILIC with ACN:Water and 0.1% FA349.7 seconds40023050
Meister zic-pHILIC pH9.3 = Merck SeQuant ZIC-pHILIC column with ACN:Water 5mM NH4Ac pH9.3 and 5mM ammonium acetate in water50.3 seconds40023050

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
4-(Methylthio)-2-butanoneCSCCC(C)=O1529.2Standard polar33892256
4-(Methylthio)-2-butanoneCSCCC(C)=O942.0Standard non polar33892256
4-(Methylthio)-2-butanoneCSCCC(C)=O974.9Semi standard non polar33892256

Derivatized

Derivative Name / StructureSMILESKovats RI ValueColumn TypeReference
4-(Methylthio)-2-butanone,1TMS,isomer #1CSCC=C(C)O[Si](C)(C)C1179.0Semi standard non polar33892256
4-(Methylthio)-2-butanone,1TMS,isomer #1CSCC=C(C)O[Si](C)(C)C1140.5Standard non polar33892256
4-(Methylthio)-2-butanone,1TMS,isomer #2C=C(CCSC)O[Si](C)(C)C1164.7Semi standard non polar33892256
4-(Methylthio)-2-butanone,1TMS,isomer #2C=C(CCSC)O[Si](C)(C)C1153.5Standard non polar33892256
4-(Methylthio)-2-butanone,1TBDMS,isomer #1CSCC=C(C)O[Si](C)(C)C(C)(C)C1398.3Semi standard non polar33892256
4-(Methylthio)-2-butanone,1TBDMS,isomer #1CSCC=C(C)O[Si](C)(C)C(C)(C)C1363.1Standard non polar33892256
4-(Methylthio)-2-butanone,1TBDMS,isomer #2C=C(CCSC)O[Si](C)(C)C(C)(C)C1374.5Semi standard non polar33892256
4-(Methylthio)-2-butanone,1TBDMS,isomer #2C=C(CCSC)O[Si](C)(C)C(C)(C)C1366.5Standard non polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted GC-MSPredicted GC-MS Spectrum - 4-(Methylthio)-2-butanone GC-MS (Non-derivatized) - 70eV, Positivesplash10-0006-9100000000-3ad64d0e787d879ae8802017-09-01Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 4-(Methylthio)-2-butanone 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-(Methylthio)-2-butanone 10V, Positive-QTOFsplash10-0gb9-1900000000-671adb9e848b9dbcd1be2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 4-(Methylthio)-2-butanone 20V, Positive-QTOFsplash10-0uxr-6900000000-a14561617da80a5927482016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 4-(Methylthio)-2-butanone 40V, Positive-QTOFsplash10-0zfr-9100000000-e7fd7d96005979220cbf2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 4-(Methylthio)-2-butanone 10V, Negative-QTOFsplash10-014j-9700000000-832bdf56a362df6043332016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 4-(Methylthio)-2-butanone 20V, Negative-QTOFsplash10-0002-9100000000-1d5acd0a7e9bc05360b72016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 4-(Methylthio)-2-butanone 40V, Negative-QTOFsplash10-0002-9000000000-c96d0f478fbb7d63a11d2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 4-(Methylthio)-2-butanone 10V, Positive-QTOFsplash10-03di-9300000000-3865fbf1179f20c962e92021-09-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 4-(Methylthio)-2-butanone 20V, Positive-QTOFsplash10-01ox-9000000000-088fc1f621ae5ab61d912021-09-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 4-(Methylthio)-2-butanone 40V, Positive-QTOFsplash10-03dl-9000000000-ed3daf759d4f6511dfd92021-09-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 4-(Methylthio)-2-butanone 10V, Negative-QTOFsplash10-0002-9400000000-30dca07fa10e11e52c952021-09-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 4-(Methylthio)-2-butanone 20V, Negative-QTOFsplash10-0002-9000000000-e1d92d2a30bee517d7542021-09-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 4-(Methylthio)-2-butanone 40V, Negative-QTOFsplash10-0002-9000000000-e1d92d2a30bee517d7542021-09-24Wishart LabView Spectrum

NMR Spectra

Spectrum TypeDescriptionDeposition DateSourceView
Predicted 1D NMR13C NMR Spectrum (1D, 100 MHz, D2O, predicted)2021-09-30Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 100 MHz, D2O, predicted)2021-09-30Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 1000 MHz, D2O, predicted)2021-09-30Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 1000 MHz, D2O, predicted)2021-09-30Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 200 MHz, D2O, predicted)2021-09-30Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 200 MHz, D2O, predicted)2021-09-30Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 300 MHz, D2O, predicted)2021-09-30Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 300 MHz, D2O, predicted)2021-09-30Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 400 MHz, D2O, predicted)2021-09-30Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 400 MHz, D2O, predicted)2021-09-30Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 500 MHz, D2O, predicted)2021-09-30Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 500 MHz, D2O, predicted)2021-09-30Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 600 MHz, D2O, predicted)2021-09-30Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 600 MHz, D2O, predicted)2021-09-30Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 700 MHz, D2O, predicted)2021-09-30Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 700 MHz, D2O, predicted)2021-09-30Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 800 MHz, D2O, predicted)2021-09-30Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 800 MHz, D2O, predicted)2021-09-30Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 900 MHz, D2O, predicted)2021-09-30Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 900 MHz, D2O, predicted)2021-09-30Wishart 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
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 IDFDB003374
KNApSAcK IDNot Available
Chemspider ID55783
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound61922
PDB IDNot Available
ChEBI IDNot Available
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB IDNot Available
Good Scents IDrw1036021
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.. .