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Showing metabocard for 3-Mercapto-2-methylpentanal (HMDB0035176)

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Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2012-09-11 20:07:31 UTC
Update Date2022-03-07 02:54:23 UTC
HMDB IDHMDB0035176
Secondary Accession Numbers
  • HMDB35176
Metabolite Identification
Common Name3-Mercapto-2-methylpentanal
Description3-Mercapto-2-methylpentanal, also known as 2-methyl-3-sulphanylpentanal, belongs to the class of organic compounds known as alkylthiols. These are organic compounds containing the thiol functional group linked to an alkyl chain. 3-Mercapto-2-methylpentanal is an onion and sulfurous tasting compound. 3-Mercapto-2-methylpentanal has been detected, but not quantified in, several different foods, such as green onion, garden onions (Allium cepa), onion-family vegetables, red onion, and welsh onions (Allium fistulosum). This could make 3-mercapto-2-methylpentanal a potential biomarker for the consumption of these foods. Based on a literature review very few articles have been published on 3-Mercapto-2-methylpentanal.
Structure
Data?1563862678
MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0035176 (3-Mercapto-2-methylpentanal)


  Mrv0541 05061308172D          

  8  7  0  0  0  0            999 V2000
   -1.4289    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    1.2375    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
    1.4289    0.0000    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
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -0.8250    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
  3  1  1  0  0  0  0
  5  2  1  0  0  0  0
  5  4  1  0  0  0  0
  6  3  1  0  0  0  0
  6  5  1  0  0  0  0
  7  4  2  0  0  0  0
  8  6  1  0  0  0  0
M  END
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3D MOL for HMDB0035176 (3-Mercapto-2-methylpentanal)

HMDB0035176
     RDKit          3D
3-Mercapto-2-methylpentanal
 20 19  0  0  0  0  0  0  0  0999 V2000
    2.6093   -0.3729   -0.6257 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1490   -0.5027   -0.9251 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2798    0.4098   -0.0941 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6617    2.1475   -0.3270 S   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1589    0.1915   -0.5772 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4703   -1.2633   -0.3463 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0924    1.0519    0.2249 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4384    0.5793    1.3141 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1269   -1.2483   -1.0765 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7829   -0.3994    0.4898 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0126    0.5733   -1.0566 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9925   -0.3508   -2.0073 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8442   -1.5461   -0.6859 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2930    0.1508    0.9739 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2479    2.8926    0.4478 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2208    0.5006   -1.6256 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8433   -1.7127    0.4639 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3042   -1.7924   -1.3000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5314   -1.3194   -0.0005 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4443    2.0108   -0.1073 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
  3  5  1  0
  5  6  1  0
  5  7  1  0
  7  8  2  0
  1  9  1  0
  1 10  1  0
  1 11  1  0
  2 12  1  0
  2 13  1  0
  3 14  1  0
  4 15  1  0
  5 16  1  0
  6 17  1  0
  6 18  1  0
  6 19  1  0
  7 20  1  0
M  END
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3D SDF for HMDB0035176 (3-Mercapto-2-methylpentanal)


  Mrv0541 05061308172D          

  8  7  0  0  0  0            999 V2000
   -1.4289    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    1.2375    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
    1.4289    0.0000    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
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -0.8250    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
  3  1  1  0  0  0  0
  5  2  1  0  0  0  0
  5  4  1  0  0  0  0
  6  3  1  0  0  0  0
  6  5  1  0  0  0  0
  7  4  2  0  0  0  0
  8  6  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0035176

> <DATABASE_NAME>
hmdb

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

> <INCHI_IDENTIFIER>
InChI=1S/C6H12OS/c1-3-6(8)5(2)4-7/h4-6,8H,3H2,1-2H3

> <INCHI_KEY>
FSAGSGCELJTQFN-UHFFFAOYSA-N

> <FORMULA>
C6H12OS

> <MOLECULAR_WEIGHT>
132.224

> <EXACT_MASS>
132.060885696

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_AVERAGE_POLARIZABILITY>
14.83083473478515

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-methyl-3-sulfanylpentanal

> <ALOGPS_LOGP>
2.29

> <JCHEM_LOGP>
1.6674778533333332

> <ALOGPS_LOGS>
-2.16

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
15.705891125071336

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.980094782583532

> <JCHEM_PKA_STRONGEST_BASIC>
-7.038980706486868

> <JCHEM_POLAR_SURFACE_AREA>
17.07

> <JCHEM_REFRACTIVITY>
37.715

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
9.25e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-methyl-3-sulfanylpentanal

> <JCHEM_VEBER_RULE>
1

$$$$
Download

3D-SDF for HMDB0035176 (3-Mercapto-2-methylpentanal)

HMDB0035176
     RDKit          3D
3-Mercapto-2-methylpentanal
 20 19  0  0  0  0  0  0  0  0999 V2000
    2.6093   -0.3729   -0.6257 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1490   -0.5027   -0.9251 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2798    0.4098   -0.0941 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6617    2.1475   -0.3270 S   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1589    0.1915   -0.5772 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4703   -1.2633   -0.3463 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0924    1.0519    0.2249 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4384    0.5793    1.3141 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1269   -1.2483   -1.0765 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7829   -0.3994    0.4898 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0126    0.5733   -1.0566 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9925   -0.3508   -2.0073 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8442   -1.5461   -0.6859 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2930    0.1508    0.9739 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2479    2.8926    0.4478 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2208    0.5006   -1.6256 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8433   -1.7127    0.4639 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3042   -1.7924   -1.3000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5314   -1.3194   -0.0005 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4443    2.0108   -0.1073 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
  3  5  1  0
  5  6  1  0
  5  7  1  0
  7  8  2  0
  1  9  1  0
  1 10  1  0
  1 11  1  0
  2 12  1  0
  2 13  1  0
  3 14  1  0
  4 15  1  0
  5 16  1  0
  6 17  1  0
  6 18  1  0
  6 19  1  0
  7 20  1  0
M  END
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PDB for HMDB0035176 (3-Mercapto-2-methylpentanal)

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      -2.667   0.000   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       1.334   2.310   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -1.334   0.770   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       2.667   0.000   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  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM    7  O   UNK     0       4.001   0.770   0.000  0.00  0.00           O+0
HETATM    8  S   UNK     0       0.000  -1.540   0.000  0.00  0.00           S+0
CONECT    1    3                                                            
CONECT    2    5                                                            
CONECT    3    1    6                                                       
CONECT    4    5    7                                                       
CONECT    5    2    4    6                                                  
CONECT    6    3    5    8                                                  
CONECT    7    4                                                            
CONECT    8    6                                                            
MASTER        0    0    0    0    0    0    0    0    8    0   14    0
END
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3D PDB for HMDB0035176 (3-Mercapto-2-methylpentanal)

COMPND    HMDB0035176
HETATM    1  C1  UNL     1       2.609  -0.373  -0.626  1.00  0.00           C  
HETATM    2  C2  UNL     1       1.149  -0.503  -0.925  1.00  0.00           C  
HETATM    3  C3  UNL     1       0.280   0.410  -0.094  1.00  0.00           C  
HETATM    4  S1  UNL     1       0.662   2.148  -0.327  1.00  0.00           S  
HETATM    5  C4  UNL     1      -1.159   0.192  -0.577  1.00  0.00           C  
HETATM    6  C5  UNL     1      -1.470  -1.263  -0.346  1.00  0.00           C  
HETATM    7  C6  UNL     1      -2.092   1.052   0.225  1.00  0.00           C  
HETATM    8  O1  UNL     1      -2.438   0.579   1.314  1.00  0.00           O  
HETATM    9  H1  UNL     1       3.127  -1.248  -1.076  1.00  0.00           H  
HETATM   10  H2  UNL     1       2.783  -0.399   0.490  1.00  0.00           H  
HETATM   11  H3  UNL     1       3.013   0.573  -1.057  1.00  0.00           H  
HETATM   12  H4  UNL     1       0.992  -0.351  -2.007  1.00  0.00           H  
HETATM   13  H5  UNL     1       0.844  -1.546  -0.686  1.00  0.00           H  
HETATM   14  H6  UNL     1       0.293   0.151   0.974  1.00  0.00           H  
HETATM   15  H7  UNL     1      -0.248   2.893   0.448  1.00  0.00           H  
HETATM   16  H8  UNL     1      -1.221   0.501  -1.626  1.00  0.00           H  
HETATM   17  H9  UNL     1      -0.843  -1.713   0.464  1.00  0.00           H  
HETATM   18  H10 UNL     1      -1.304  -1.792  -1.300  1.00  0.00           H  
HETATM   19  H11 UNL     1      -2.531  -1.319  -0.000  1.00  0.00           H  
HETATM   20  H12 UNL     1      -2.444   2.011  -0.107  1.00  0.00           H  
CONECT    1    2    9   10   11
CONECT    2    3   12   13
CONECT    3    4    5   14
CONECT    4   15
CONECT    5    6    7   16
CONECT    6   17   18   19
CONECT    7    8    8   20
END
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SMILES for HMDB0035176 (3-Mercapto-2-methylpentanal)

CCC(S)C(C)C=O
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INCHI for HMDB0035176 (3-Mercapto-2-methylpentanal)

InChI=1S/C6H12OS/c1-3-6(8)5(2)4-7/h4-6,8H,3H2,1-2H3
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Synonyms
ValueSource
2-Methyl-3-sulphanylpentanalHMDB
Chemical FormulaC6H12OS
Average Molecular Weight132.224
Monoisotopic Molecular Weight132.060885696
IUPAC Name2-methyl-3-sulfanylpentanal
Traditional Name2-methyl-3-sulfanylpentanal
CAS Registry Number227456-28-2
SMILES
CCC(S)C(C)C=O
InChI Identifier
InChI=1S/C6H12OS/c1-3-6(8)5(2)4-7/h4-6,8H,3H2,1-2H3
InChI KeyFSAGSGCELJTQFN-UHFFFAOYSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as alkylthiols. These are organic compounds containing the thiol functional group linked to an alkyl chain.
KingdomOrganic compounds
Super ClassOrganosulfur compounds
ClassThiols
Sub ClassAlkylthiols
Direct ParentAlkylthiols
Alternative Parents
Substituents
  • Alkylthiol
  • Organic oxygen compound
  • Organic oxide
  • Hydrocarbon derivative
  • Organooxygen compound
  • Carbonyl group
  • Aldehyde
  • 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 Point98.00 to 100.00 °C. @ 10.00 mm HgThe Good Scents Company Information System
Water Solubility3912 mg/L @ 25 °C (est)The Good Scents Company Information System
LogP1.673 (est)The Good Scents Company Information System
Experimental Chromatographic PropertiesNot Available
Predicted Molecular Properties
PropertyValueSource
Water Solubility0.92 g/LALOGPS
logP2.29ALOGPS
logP1.67ChemAxon
logS-2.2ALOGPS
pKa (Strongest Acidic)9.98ChemAxon
pKa (Strongest Basic)-7ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count1ChemAxon
Hydrogen Donor Count1ChemAxon
Polar Surface Area17.07 ŲChemAxon
Rotatable Bond Count3ChemAxon
Refractivity37.72 m³·mol⁻¹ChemAxon
Polarizability14.83 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]+129.47931661259
DarkChem[M-H]-123.52931661259
DeepCCS[M+H]+132.81430932474
DeepCCS[M-H]-130.46130932474
DeepCCS[M-2H]-166.76830932474
DeepCCS[M+Na]+141.48130932474
AllCCS[M+H]+131.332859911
AllCCS[M+H-H2O]+127.232859911
AllCCS[M+NH4]+135.132859911
AllCCS[M+Na]+136.232859911
AllCCS[M-H]-134.632859911
AllCCS[M+Na-2H]-138.032859911
AllCCS[M+HCOO]-141.832859911

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, 2022.3.57 minutes32390414
Predicted by Siyang on May 30, 202214.4618 minutes33406817
Predicted by Siyang using ReTip algorithm on June 8, 20222.25 minutes32390414
AjsUoB = Accucore 150 Amide HILIC with 10mM Ammonium Formate, 0.1% Formic Acid35.9 seconds40023050
Fem_Long = Waters ACQUITY UPLC HSS T3 C18 with Water:MeOH and 0.1% Formic Acid2020.2 seconds40023050
Fem_Lipids = Ascentis Express C18 with (60:40 water:ACN):(90:10 IPA:ACN) and 10mM NH4COOH + 0.1% Formic Acid538.8 seconds40023050
Life_Old = Waters ACQUITY UPLC BEH C18 with Water:(20:80 acetone:ACN) and 0.1% Formic Acid193.5 seconds40023050
Life_New = RP Waters ACQUITY UPLC HSS T3 C18 with Water:(30:70 MeOH:ACN) and 0.1% Formic Acid344.2 seconds40023050
RIKEN = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid138.2 seconds40023050
Eawag_XBridgeC18 = XBridge C18 3.5u 2.1x50 mm with Water:MeOH and 0.1% Formic Acid561.5 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 Acid705.0 seconds40023050
HILIC_BDD_2 = Merck SeQuant ZIC-HILIC with ACN(0.1% formic acid):water(16 mM ammonium formate)394.6 seconds40023050
UniToyama_Atlantis = RP Waters Atlantis T3 (2.1 x 150 mm, 5 um) with ACN:Water and 0.1% Formic Acid1083.5 seconds40023050
BDD_C18 = Hypersil Gold 1.9µm C18 with Water:ACN and 0.1% Formic Acid418.9 seconds40023050
UFZ_Phenomenex = Kinetex Core-Shell C18 2.6 um, 3.0 x 100 mm, Phenomenex with Water:MeOH and 0.1% Formic Acid1341.5 seconds40023050
SNU_RIKEN_POS = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid389.4 seconds40023050
RPMMFDA = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid318.0 seconds40023050
MTBLS87 = Merck SeQuant ZIC-pHILIC column with ACN:Water and :ammonium carbonate580.6 seconds40023050
KI_GIAR_zic_HILIC_pH2_7 = Merck SeQuant ZIC-HILIC with ACN:Water and 0.1% FA559.0 seconds40023050
Meister zic-pHILIC pH9.3 = Merck SeQuant ZIC-pHILIC column with ACN:Water 5mM NH4Ac pH9.3 and 5mM ammonium acetate in water84.6 seconds40023050

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
3-Mercapto-2-methylpentanalCCC(S)C(C)C=O1547.9Standard polar33892256
3-Mercapto-2-methylpentanalCCC(S)C(C)C=O983.0Standard non polar33892256
3-Mercapto-2-methylpentanalCCC(S)C(C)C=O1000.5Semi standard non polar33892256

Derivatized

Derivative Name / StructureSMILESKovats RI ValueColumn TypeReference
3-Mercapto-2-methylpentanal,1TMS,isomer #1CCC(S[Si](C)(C)C)C(C)C=O1215.7Semi standard non polar33892256
3-Mercapto-2-methylpentanal,1TMS,isomer #1CCC(S[Si](C)(C)C)C(C)C=O1200.2Standard non polar33892256
3-Mercapto-2-methylpentanal,1TMS,isomer #2CCC(S)C(C)=CO[Si](C)(C)C1219.1Semi standard non polar33892256
3-Mercapto-2-methylpentanal,1TMS,isomer #2CCC(S)C(C)=CO[Si](C)(C)C1143.9Standard non polar33892256
3-Mercapto-2-methylpentanal,2TMS,isomer #1CCC(S[Si](C)(C)C)C(C)=CO[Si](C)(C)C1384.6Semi standard non polar33892256
3-Mercapto-2-methylpentanal,2TMS,isomer #1CCC(S[Si](C)(C)C)C(C)=CO[Si](C)(C)C1367.5Standard non polar33892256
3-Mercapto-2-methylpentanal,1TBDMS,isomer #1CCC(S[Si](C)(C)C(C)(C)C)C(C)C=O1441.4Semi standard non polar33892256
3-Mercapto-2-methylpentanal,1TBDMS,isomer #1CCC(S[Si](C)(C)C(C)(C)C)C(C)C=O1452.7Standard non polar33892256
3-Mercapto-2-methylpentanal,1TBDMS,isomer #2CCC(S)C(C)=CO[Si](C)(C)C(C)(C)C1436.3Semi standard non polar33892256
3-Mercapto-2-methylpentanal,1TBDMS,isomer #2CCC(S)C(C)=CO[Si](C)(C)C(C)(C)C1385.5Standard non polar33892256
3-Mercapto-2-methylpentanal,2TBDMS,isomer #1CCC(S[Si](C)(C)C(C)(C)C)C(C)=CO[Si](C)(C)C(C)(C)C1812.3Semi standard non polar33892256
3-Mercapto-2-methylpentanal,2TBDMS,isomer #1CCC(S[Si](C)(C)C(C)(C)C)C(C)=CO[Si](C)(C)C(C)(C)C1808.9Standard non polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted GC-MSPredicted GC-MS Spectrum - 3-Mercapto-2-methylpentanal GC-MS (Non-derivatized) - 70eV, Positivesplash10-056r-9300000000-760fb299538fc8ad571b2017-09-01Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 3-Mercapto-2-methylpentanal 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-Mercapto-2-methylpentanal 10V, Positive-QTOFsplash10-001i-5900000000-e06c94d331678356644a2016-08-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 3-Mercapto-2-methylpentanal 20V, Positive-QTOFsplash10-003r-9500000000-0402a01bd7916775ef792016-08-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 3-Mercapto-2-methylpentanal 40V, Positive-QTOFsplash10-00fu-9000000000-e4989857df44fee7152e2016-08-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 3-Mercapto-2-methylpentanal 10V, Negative-QTOFsplash10-001j-9800000000-008efcde2f8efe30869a2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 3-Mercapto-2-methylpentanal 20V, Negative-QTOFsplash10-001j-9700000000-0387c5c19293a179e3aa2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 3-Mercapto-2-methylpentanal 40V, Negative-QTOFsplash10-0a5c-9000000000-1d0982d912380488b9622016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 3-Mercapto-2-methylpentanal 10V, Positive-QTOFsplash10-0zmi-9700000000-8c4c4a66b1e72c493aa12021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 3-Mercapto-2-methylpentanal 20V, Positive-QTOFsplash10-004i-9100000000-8fc6813e40a4aeea9ba22021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 3-Mercapto-2-methylpentanal 40V, Positive-QTOFsplash10-0006-9000000000-0919682d94cfca5ea3ba2021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 3-Mercapto-2-methylpentanal 10V, Negative-QTOFsplash10-001i-3900000000-8b6688d71dcb4b902bb02021-09-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 3-Mercapto-2-methylpentanal 20V, Negative-QTOFsplash10-0089-9000000000-21b50ec39403f6b0359b2021-09-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 3-Mercapto-2-methylpentanal 40V, Negative-QTOFsplash10-001i-9000000000-9f164fc99e4cea87e08e2021-09-23Wishart 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 IDFDB013816
KNApSAcK IDNot Available
Chemspider ID459682
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound527435
PDB IDNot Available
ChEBI IDNot Available
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB IDNot Available
Good Scents IDrw1352731
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.. .