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Showing metabocard for 3-mercapto-4-methyl-2-pentanone (HMDB0303839)

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Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2021-09-24 05:02:20 UTC
Update Date2021-09-24 05:02:20 UTC
HMDB IDHMDB0303839
Secondary Accession NumbersNone
Metabolite Identification
Common Name3-mercapto-4-methyl-2-pentanone
Description4-methyl-3-sulfanylpentan-2-one 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. Based on a literature review very few articles have been published on 4-methyl-3-sulfanylpentan-2-one.
Structure
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MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0303839 (3-mercapto-4-methyl-2-pentanone)


  Mrv1533007131513572D          

  8  7  0  0  0  0            999 V2000
    0.8250   -1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0625   -0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8250    1.4289    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
    1.2375    0.7145    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
    2.0625    0.7145    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
  4  1  1  0  0  0  0
  4  2  1  0  0  0  0
  5  3  1  0  0  0  0
  6  4  1  0  0  0  0
  6  5  1  0  0  0  0
  7  5  2  0  0  0  0
  8  6  1  0  0  0  0
M  END
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3D MOL for HMDB0303839 (3-mercapto-4-methyl-2-pentanone)

HMDB0303839
     RDKit          3D
3-mercapto-4-methyl-2-pentanone
 20 19  0  0  0  0  0  0  0  0999 V2000
    2.7989    0.2560   -0.3808 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4011   -0.1093   -0.6766 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1242   -0.6700   -1.7065 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3344    0.2117    0.2908 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7553   -0.5225    1.8790 S   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0299   -0.2336   -0.1741 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4407    0.4018   -1.4613 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0429   -0.0504    0.9345 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4343   -0.6701   -0.2803 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2640    0.8442   -1.1913 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9170    0.7897    0.5809 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2541    1.3239    0.4612 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8448   -1.9286    1.7455 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9625   -1.3447   -0.3550 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6371   -0.3506   -2.2641 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7435    1.1764   -1.8279 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4341    0.9030   -1.2773 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9238   -0.7095    0.8207 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5388   -0.3281    1.8904 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3749    1.0104    0.9998 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  2  4  1  0
  4  5  1  0
  4  6  1  0
  6  7  1  0
  6  8  1  0
  1  9  1  0
  1 10  1  0
  1 11  1  0
  4 12  1  0
  5 13  1  0
  6 14  1  0
  7 15  1  0
  7 16  1  0
  7 17  1  0
  8 18  1  0
  8 19  1  0
  8 20  1  0
M  END
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3D SDF for HMDB0303839 (3-mercapto-4-methyl-2-pentanone)


  Mrv1533007131513572D          

  8  7  0  0  0  0            999 V2000
    0.8250   -1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0625   -0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8250    1.4289    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
    1.2375    0.7145    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
    2.0625    0.7145    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
  4  1  1  0  0  0  0
  4  2  1  0  0  0  0
  5  3  1  0  0  0  0
  6  4  1  0  0  0  0
  6  5  1  0  0  0  0
  7  5  2  0  0  0  0
  8  6  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0303839

> <DATABASE_NAME>
hmdb

> <SMILES>
CC(C)C(S)C(C)=O

> <INCHI_IDENTIFIER>
InChI=1S/C6H12OS/c1-4(2)6(8)5(3)7/h4,6,8H,1-3H3

> <INCHI_KEY>
GVDXJPHOFKMDJV-UHFFFAOYSA-N

> <FORMULA>
C6H12OS

> <MOLECULAR_WEIGHT>
132.22

> <EXACT_MASS>
132.06088618

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_ATOM_COUNT>
20

> <JCHEM_AVERAGE_POLARIZABILITY>
14.821709246561724

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
4-methyl-3-sulfanylpentan-2-one

> <ALOGPS_LOGP>
1.76

> <JCHEM_LOGP>
1.7891046933333334

> <ALOGPS_LOGS>
-1.95

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
19.14304541970085

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.447803587017965

> <JCHEM_PKA_STRONGEST_BASIC>
-7.550312469809475

> <JCHEM_POLAR_SURFACE_AREA>
17.07

> <JCHEM_REFRACTIVITY>
37.51350000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.47e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
4-methyl-3-sulfanylpentan-2-one

> <JCHEM_VEBER_RULE>
1

$$$$
Download

3D-SDF for HMDB0303839 (3-mercapto-4-methyl-2-pentanone)

HMDB0303839
     RDKit          3D
3-mercapto-4-methyl-2-pentanone
 20 19  0  0  0  0  0  0  0  0999 V2000
    2.7989    0.2560   -0.3808 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4011   -0.1093   -0.6766 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1242   -0.6700   -1.7065 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3344    0.2117    0.2908 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7553   -0.5225    1.8790 S   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0299   -0.2336   -0.1741 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4407    0.4018   -1.4613 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0429   -0.0504    0.9345 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4343   -0.6701   -0.2803 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2640    0.8442   -1.1913 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9170    0.7897    0.5809 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2541    1.3239    0.4612 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8448   -1.9286    1.7455 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9625   -1.3447   -0.3550 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6371   -0.3506   -2.2641 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7435    1.1764   -1.8279 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4341    0.9030   -1.2773 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9238   -0.7095    0.8207 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5388   -0.3281    1.8904 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3749    1.0104    0.9998 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  2  4  1  0
  4  5  1  0
  4  6  1  0
  6  7  1  0
  6  8  1  0
  1  9  1  0
  1 10  1  0
  1 11  1  0
  4 12  1  0
  5 13  1  0
  6 14  1  0
  7 15  1  0
  7 16  1  0
  7 17  1  0
  8 18  1  0
  8 19  1  0
  8 20  1  0
M  END
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PDB for HMDB0303839 (3-mercapto-4-methyl-2-pentanone)

HEADER    PROTEIN                                 13-JUL-15   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   13-JUL-15         0                                  
HETATM    1  C   UNK     0       1.540  -2.667   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       3.850  -1.334   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       1.540   2.667   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       2.310  -1.334   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       2.310   1.334   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       3.850   1.334   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    4                                                            
CONECT    2    4                                                            
CONECT    3    5                                                            
CONECT    4    1    2    6                                                  
CONECT    5    3    6    7                                                  
CONECT    6    4    5    8                                                  
CONECT    7    5                                                            
CONECT    8    6                                                            
MASTER        0    0    0    0    0    0    0    0    8    0   14    0
END
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3D PDB for HMDB0303839 (3-mercapto-4-methyl-2-pentanone)

COMPND    HMDB0303839
HETATM    1  C1  UNL     1       2.799   0.256  -0.381  1.00  0.00           C  
HETATM    2  C2  UNL     1       1.401  -0.109  -0.677  1.00  0.00           C  
HETATM    3  O1  UNL     1       1.124  -0.670  -1.706  1.00  0.00           O  
HETATM    4  C3  UNL     1       0.334   0.212   0.291  1.00  0.00           C  
HETATM    5  S1  UNL     1       0.755  -0.522   1.879  1.00  0.00           S  
HETATM    6  C4  UNL     1      -1.030  -0.234  -0.174  1.00  0.00           C  
HETATM    7  C5  UNL     1      -1.441   0.402  -1.461  1.00  0.00           C  
HETATM    8  C6  UNL     1      -2.043  -0.050   0.935  1.00  0.00           C  
HETATM    9  H1  UNL     1       3.434  -0.670  -0.280  1.00  0.00           H  
HETATM   10  H2  UNL     1       3.264   0.844  -1.191  1.00  0.00           H  
HETATM   11  H3  UNL     1       2.917   0.790   0.581  1.00  0.00           H  
HETATM   12  H4  UNL     1       0.254   1.324   0.461  1.00  0.00           H  
HETATM   13  H5  UNL     1       0.845  -1.929   1.745  1.00  0.00           H  
HETATM   14  H6  UNL     1      -0.962  -1.345  -0.355  1.00  0.00           H  
HETATM   15  H7  UNL     1      -1.637  -0.351  -2.264  1.00  0.00           H  
HETATM   16  H8  UNL     1      -0.743   1.176  -1.828  1.00  0.00           H  
HETATM   17  H9  UNL     1      -2.434   0.903  -1.277  1.00  0.00           H  
HETATM   18  H10 UNL     1      -2.924  -0.710   0.821  1.00  0.00           H  
HETATM   19  H11 UNL     1      -1.539  -0.328   1.890  1.00  0.00           H  
HETATM   20  H12 UNL     1      -2.375   1.010   1.000  1.00  0.00           H  
CONECT    1    2    9   10   11
CONECT    2    3    3    4
CONECT    4    5    6   12
CONECT    5   13
CONECT    6    7    8   14
CONECT    7   15   16   17
CONECT    8   18   19   20
END
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SMILES for HMDB0303839 (3-mercapto-4-methyl-2-pentanone)

CC(C)C(S)C(C)=O
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INCHI for HMDB0303839 (3-mercapto-4-methyl-2-pentanone)

InChI=1S/C6H12OS/c1-4(2)6(8)5(3)7/h4,6,8H,1-3H3
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View in JSmolView Stereo Labels
Synonyms
ValueSource
4-Methyl-3-sulphanylpentan-2-oneGenerator
Chemical FormulaC6H12OS
Average Molecular Weight132.22
Monoisotopic Molecular Weight132.06088618
IUPAC Name4-methyl-3-sulfanylpentan-2-one
Traditional Name4-methyl-3-sulfanylpentan-2-one
CAS Registry NumberNot Available
SMILES
CC(C)C(S)C(C)=O
InChI Identifier
InChI=1S/C6H12OS/c1-4(2)6(8)5(3)7/h4,6,8H,1-3H3
InChI KeyGVDXJPHOFKMDJV-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
  • Alkylthiol
  • Organic oxide
  • Hydrocarbon derivative
  • Organosulfur compound
  • Aliphatic acyclic compound
Molecular FrameworkAliphatic acyclic compounds
External DescriptorsNot Available
Ontology
Physiological effect
Organoleptic effect
Disposition
Source
ProcessNot Available
RoleNot Available
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
logP1.76ALOGPS
logP1.79ChemAxon
logS-2ALOGPS
pKa (Strongest Acidic)9.45ChemAxon
pKa (Strongest Basic)-7.6ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count1ChemAxon
Hydrogen Donor Count1ChemAxon
Polar Surface Area17.07 ŲChemAxon
Rotatable Bond Count2ChemAxon
Refractivity37.51 m³·mol⁻¹ChemAxon
Polarizability14.82 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
AllCCS[M+H]+130.08932859911
AllCCS[M+H-H2O]+126.04632859911
AllCCS[M+Na]+134.94232859911
AllCCS[M+NH4]+133.85632859911
AllCCS[M-H]-133.47732859911
AllCCS[M+Na-2H]-136.89532859911
AllCCS[M+HCOO]-140.68532859911
DeepCCS[M+H]+132.22730932474
DeepCCS[M-H]-129.97430932474
DeepCCS[M-2H]-166.21630932474
DeepCCS[M+Na]+140.86930932474

Predicted Retention Times

Underivatized

Chromatographic MethodRetention TimeReference
Predicted by Siyang on May 30, 202214.5731 minutes33406817
Predicted by Siyang using ReTip algorithm on June 8, 20222.91 minutes32390414
Fem_Long = Waters ACQUITY UPLC HSS T3 C18 with Water:MeOH and 0.1% Formic Acid1987.2 seconds40023050
Fem_Lipids = Ascentis Express C18 with (60:40 water:ACN):(90:10 IPA:ACN) and 10mM NH4COOH + 0.1% Formic Acid553.9 seconds40023050
Life_Old = Waters ACQUITY UPLC BEH C18 with Water:(20:80 acetone:ACN) and 0.1% Formic Acid188.3 seconds40023050
Life_New = RP Waters ACQUITY UPLC HSS T3 C18 with Water:(30:70 MeOH:ACN) and 0.1% Formic Acid346.3 seconds40023050
RIKEN = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid112.6 seconds40023050
Eawag_XBridgeC18 = XBridge C18 3.5u 2.1x50 mm with Water:MeOH and 0.1% Formic Acid547.2 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 Acid649.3 seconds40023050
HILIC_BDD_2 = Merck SeQuant ZIC-HILIC with ACN(0.1% formic acid):water(16 mM ammonium formate)314.5 seconds40023050
UniToyama_Atlantis = RP Waters Atlantis T3 (2.1 x 150 mm, 5 um) with ACN:Water and 0.1% Formic Acid1054.9 seconds40023050
BDD_C18 = Hypersil Gold 1.9µm C18 with Water:ACN and 0.1% Formic Acid401.1 seconds40023050
UFZ_Phenomenex = Kinetex Core-Shell C18 2.6 um, 3.0 x 100 mm, Phenomenex with Water:MeOH and 0.1% Formic Acid1301.0 seconds40023050
SNU_RIKEN_POS = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid379.2 seconds40023050
RPMMFDA = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid341.8 seconds40023050
MTBLS87 = Merck SeQuant ZIC-pHILIC column with ACN:Water and :ammonium carbonate540.6 seconds40023050
KI_GIAR_zic_HILIC_pH2_7 = Merck SeQuant ZIC-HILIC with ACN:Water and 0.1% FA511.8 seconds40023050
Meister zic-pHILIC pH9.3 = Merck SeQuant ZIC-pHILIC column with ACN:Water 5mM NH4Ac pH9.3 and 5mM ammonium acetate in water72.2 seconds40023050

Predicted Kovats Retention Indices

Derivatized

Derivative Name / StructureSMILESKovats RI ValueColumn TypeReference
3-mercapto-4-methyl-2-pentanone,1TMS,isomer #1CC(=O)C(S[Si](C)(C)C)C(C)C1137.8Semi standard non polar33892256
3-mercapto-4-methyl-2-pentanone,1TMS,isomer #1CC(=O)C(S[Si](C)(C)C)C(C)C1141.2Standard non polar33892256
3-mercapto-4-methyl-2-pentanone,1TMS,isomer #1CC(=O)C(S[Si](C)(C)C)C(C)C1229.8Standard polar33892256
3-mercapto-4-methyl-2-pentanone,1TMS,isomer #2CC(O[Si](C)(C)C)=C(S)C(C)C1249.5Semi standard non polar33892256
3-mercapto-4-methyl-2-pentanone,1TMS,isomer #2CC(O[Si](C)(C)C)=C(S)C(C)C1158.1Standard non polar33892256
3-mercapto-4-methyl-2-pentanone,1TMS,isomer #2CC(O[Si](C)(C)C)=C(S)C(C)C1365.6Standard polar33892256
3-mercapto-4-methyl-2-pentanone,1TMS,isomer #3C=C(O[Si](C)(C)C)C(S)C(C)C1119.3Semi standard non polar33892256
3-mercapto-4-methyl-2-pentanone,1TMS,isomer #3C=C(O[Si](C)(C)C)C(S)C(C)C1132.4Standard non polar33892256
3-mercapto-4-methyl-2-pentanone,1TMS,isomer #3C=C(O[Si](C)(C)C)C(S)C(C)C1373.9Standard polar33892256
3-mercapto-4-methyl-2-pentanone,2TMS,isomer #1CC(O[Si](C)(C)C)=C(S[Si](C)(C)C)C(C)C1295.8Semi standard non polar33892256
3-mercapto-4-methyl-2-pentanone,2TMS,isomer #1CC(O[Si](C)(C)C)=C(S[Si](C)(C)C)C(C)C1300.6Standard non polar33892256
3-mercapto-4-methyl-2-pentanone,2TMS,isomer #1CC(O[Si](C)(C)C)=C(S[Si](C)(C)C)C(C)C1272.8Standard polar33892256
3-mercapto-4-methyl-2-pentanone,2TMS,isomer #2C=C(O[Si](C)(C)C)C(S[Si](C)(C)C)C(C)C1267.0Semi standard non polar33892256
3-mercapto-4-methyl-2-pentanone,2TMS,isomer #2C=C(O[Si](C)(C)C)C(S[Si](C)(C)C)C(C)C1303.8Standard non polar33892256
3-mercapto-4-methyl-2-pentanone,2TMS,isomer #2C=C(O[Si](C)(C)C)C(S[Si](C)(C)C)C(C)C1257.8Standard polar33892256
3-mercapto-4-methyl-2-pentanone,1TBDMS,isomer #1CC(=O)C(S[Si](C)(C)C(C)(C)C)C(C)C1373.3Semi standard non polar33892256
3-mercapto-4-methyl-2-pentanone,1TBDMS,isomer #1CC(=O)C(S[Si](C)(C)C(C)(C)C)C(C)C1392.9Standard non polar33892256
3-mercapto-4-methyl-2-pentanone,1TBDMS,isomer #1CC(=O)C(S[Si](C)(C)C(C)(C)C)C(C)C1391.4Standard polar33892256
3-mercapto-4-methyl-2-pentanone,1TBDMS,isomer #2CC(O[Si](C)(C)C(C)(C)C)=C(S)C(C)C1464.0Semi standard non polar33892256
3-mercapto-4-methyl-2-pentanone,1TBDMS,isomer #2CC(O[Si](C)(C)C(C)(C)C)=C(S)C(C)C1385.4Standard non polar33892256
3-mercapto-4-methyl-2-pentanone,1TBDMS,isomer #2CC(O[Si](C)(C)C(C)(C)C)=C(S)C(C)C1570.9Standard polar33892256
3-mercapto-4-methyl-2-pentanone,1TBDMS,isomer #3C=C(O[Si](C)(C)C(C)(C)C)C(S)C(C)C1343.7Semi standard non polar33892256
3-mercapto-4-methyl-2-pentanone,1TBDMS,isomer #3C=C(O[Si](C)(C)C(C)(C)C)C(S)C(C)C1342.0Standard non polar33892256
3-mercapto-4-methyl-2-pentanone,1TBDMS,isomer #3C=C(O[Si](C)(C)C(C)(C)C)C(S)C(C)C1567.2Standard polar33892256
3-mercapto-4-methyl-2-pentanone,2TBDMS,isomer #1CC(O[Si](C)(C)C(C)(C)C)=C(S[Si](C)(C)C(C)(C)C)C(C)C1767.9Semi standard non polar33892256
3-mercapto-4-methyl-2-pentanone,2TBDMS,isomer #1CC(O[Si](C)(C)C(C)(C)C)=C(S[Si](C)(C)C(C)(C)C)C(C)C1704.1Standard non polar33892256
3-mercapto-4-methyl-2-pentanone,2TBDMS,isomer #1CC(O[Si](C)(C)C(C)(C)C)=C(S[Si](C)(C)C(C)(C)C)C(C)C1589.4Standard polar33892256
3-mercapto-4-methyl-2-pentanone,2TBDMS,isomer #2C=C(O[Si](C)(C)C(C)(C)C)C(S[Si](C)(C)C(C)(C)C)C(C)C1699.7Semi standard non polar33892256
3-mercapto-4-methyl-2-pentanone,2TBDMS,isomer #2C=C(O[Si](C)(C)C(C)(C)C)C(S[Si](C)(C)C(C)(C)C)C(C)C1730.9Standard non polar33892256
3-mercapto-4-methyl-2-pentanone,2TBDMS,isomer #2C=C(O[Si](C)(C)C(C)(C)C)C(S[Si](C)(C)C(C)(C)C)C(C)C1579.3Standard polar33892256
Spectra

MS/MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 3-mercapto-4-methyl-2-pentanone 10V, Positive-QTOFsplash10-00lr-4900000000-c13ce8dd91bda8ecaa5f2019-02-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 3-mercapto-4-methyl-2-pentanone 20V, Positive-QTOFsplash10-001l-9800000000-7632151afbe6bf5edc922019-02-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 3-mercapto-4-methyl-2-pentanone 40V, Positive-QTOFsplash10-006y-9000000000-7dd51c0db7b4e3bada452019-02-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 3-mercapto-4-methyl-2-pentanone 10V, Negative-QTOFsplash10-001i-3900000000-5a7eb93999c1976ff8c52019-02-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 3-mercapto-4-methyl-2-pentanone 20V, Negative-QTOFsplash10-053i-9200000000-20da62e321129f9828202019-02-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 3-mercapto-4-methyl-2-pentanone 40V, Negative-QTOFsplash10-0019-9100000000-907cef80f501b5514cf72019-02-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 3-mercapto-4-methyl-2-pentanone 10V, Positive-QTOFsplash10-001j-9500000000-4f2f6ffa18cf079ef2f32021-10-21Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 3-mercapto-4-methyl-2-pentanone 20V, Positive-QTOFsplash10-0540-9000000000-677baaa1d9f32f9dc86c2021-10-21Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 3-mercapto-4-methyl-2-pentanone 40V, Positive-QTOFsplash10-008a-9000000000-5732a9f8151c00bbd1a02021-10-21Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 3-mercapto-4-methyl-2-pentanone 10V, Negative-QTOFsplash10-001i-0900000000-01cba39ccf1d3a0401ea2021-10-21Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 3-mercapto-4-methyl-2-pentanone 20V, Negative-QTOFsplash10-001j-9100000000-7835093062e641ca95b12021-10-21Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 3-mercapto-4-methyl-2-pentanone 40V, Negative-QTOFsplash10-001i-9000000000-942ac689538269d6ca7b2021-10-21Wishart LabView Spectrum
Biological Properties
Cellular LocationsNot Available
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 IDFDB029648
KNApSAcK IDNot Available
Chemspider ID14429424
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound19802217
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 ReferencesNot Available