Hmdb loader

Showing metabocard for Methyl pentyl disulfide (HMDB0031161)

Jump To Section:
IdentificationTaxonomyOntologyPhysical propertiesSpectraBiological propertiesConcentrationsLinksReferencesXML
Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2012-09-11 17:41:22 UTC
Update Date2023-02-21 17:19:56 UTC
HMDB IDHMDB0031161
Secondary Accession Numbers
  • HMDB31161
Metabolite Identification
Common NameMethyl pentyl disulfide
DescriptionMethyl pentyl disulfide belongs to the class of organic compounds known as dialkyldisulfides. These are organic compounds containing a disulfide group R-SS-R' where R and R' are both alkyl groups. Methyl pentyl disulfide is an onion and sulfurous tasting compound. Methyl pentyl disulfide has been detected, but not quantified in, several different foods, such as chives (Allium schoenoprasum), welsh onions (Allium fistulosum), onion-family vegetables, garden onions (Allium cepa), and garden onion (var.). This could make methyl pentyl disulfide a potential biomarker for the consumption of these foods. Based on a literature review a significant number of articles have been published on Methyl pentyl disulfide.
Structure
Data?1676999996
MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0031161 (Methyl pentyl disulfide)


  Mrv0541 05061305462D          

  8  7  0  0  0  0            999 V2000
   -3.0789   -1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9224   -1.0164    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3645   -1.0164    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6500   -1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9355   -1.0164    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2211   -1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2079   -1.4289    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.4934   -1.0164    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  2  1  0  0  0  0
  8  6  1  0  0  0  0
  8  7  1  0  0  0  0
M  END
Download

3D MOL for HMDB0031161 (Methyl pentyl disulfide)

HMDB0031161
     RDKit          3D
Methyl pentyl disulfide
 22 21  0  0  0  0  0  0  0  0999 V2000
   -3.6781    0.8928    0.7326 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7455   -0.2484    0.3746 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4067    0.3948    0.0203 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4585   -0.7456   -0.3422 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8666   -0.0997   -0.6923 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0781   -1.3619   -1.1419 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.9232   -0.3988   -1.6248 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.9653   -0.2205   -0.1504 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4196    1.7406    0.0389 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4010    1.2264    1.7416 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7452    0.6184    0.6346 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5896   -0.9373    1.2198 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1202   -0.7826   -0.5300 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0220    0.9722    0.8675 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5447    1.0807   -0.8376 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3122   -1.3852    0.5444 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8200   -1.3221   -1.1976 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7154    0.6407   -1.5130 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1798    0.4684    0.2213 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0322    0.8641    0.0899 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9961   -0.6043   -0.3150 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5066   -0.7927    0.6827 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  1  0
  7  8  1  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
  3 15  1  0
  4 16  1  0
  4 17  1  0
  5 18  1  0
  5 19  1  0
  8 20  1  0
  8 21  1  0
  8 22  1  0
M  END
Download

3D SDF for HMDB0031161 (Methyl pentyl disulfide)


  Mrv0541 05061305462D          

  8  7  0  0  0  0            999 V2000
   -3.0789   -1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9224   -1.0164    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3645   -1.0164    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6500   -1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9355   -1.0164    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2211   -1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2079   -1.4289    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.4934   -1.0164    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  2  1  0  0  0  0
  8  6  1  0  0  0  0
  8  7  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0031161

> <DATABASE_NAME>
hmdb

> <SMILES>
CCCCCSSC

> <INCHI_IDENTIFIER>
InChI=1S/C6H14S2/c1-3-4-5-6-8-7-2/h3-6H2,1-2H3

> <INCHI_KEY>
VDJXDNLYBDHPHP-UHFFFAOYSA-N

> <FORMULA>
C6H14S2

> <MOLECULAR_WEIGHT>
150.305

> <EXACT_MASS>
150.053691828

> <JCHEM_ACCEPTOR_COUNT>
0

> <JCHEM_AVERAGE_POLARIZABILITY>
18.076338289945323

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
1-(methyldisulfanyl)pentane

> <ALOGPS_LOGP>
3.40

> <JCHEM_LOGP>
3.092899110666667

> <ALOGPS_LOGS>
-3.06

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_POLAR_SURFACE_AREA>
0

> <JCHEM_REFRACTIVITY>
45.594

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.32e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
1-(methyldisulfanyl)pentane

> <JCHEM_VEBER_RULE>
1

$$$$
Download

3D-SDF for HMDB0031161 (Methyl pentyl disulfide)

HMDB0031161
     RDKit          3D
Methyl pentyl disulfide
 22 21  0  0  0  0  0  0  0  0999 V2000
   -3.6781    0.8928    0.7326 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7455   -0.2484    0.3746 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4067    0.3948    0.0203 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4585   -0.7456   -0.3422 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8666   -0.0997   -0.6923 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0781   -1.3619   -1.1419 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.9232   -0.3988   -1.6248 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.9653   -0.2205   -0.1504 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4196    1.7406    0.0389 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4010    1.2264    1.7416 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7452    0.6184    0.6346 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5896   -0.9373    1.2198 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1202   -0.7826   -0.5300 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0220    0.9722    0.8675 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5447    1.0807   -0.8376 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3122   -1.3852    0.5444 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8200   -1.3221   -1.1976 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7154    0.6407   -1.5130 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1798    0.4684    0.2213 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0322    0.8641    0.0899 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9961   -0.6043   -0.3150 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5066   -0.7927    0.6827 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  1  0
  7  8  1  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
  3 15  1  0
  4 16  1  0
  4 17  1  0
  5 18  1  0
  5 19  1  0
  8 20  1  0
  8 21  1  0
  8 22  1  0
M  END
Download

PDB for HMDB0031161 (Methyl pentyl disulfide)

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      -5.747  -2.667   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       3.588  -1.897   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -4.414  -1.897   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -3.080  -2.667   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -1.746  -1.897   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -0.413  -2.667   0.000  0.00  0.00           C+0
HETATM    7  S   UNK     0       2.255  -2.667   0.000  0.00  0.00           S+0
HETATM    8  S   UNK     0       0.921  -1.897   0.000  0.00  0.00           S+0
CONECT    1    3                                                            
CONECT    2    7                                                            
CONECT    3    1    4                                                       
CONECT    4    3    5                                                       
CONECT    5    4    6                                                       
CONECT    6    5    8                                                       
CONECT    7    2    8                                                       
CONECT    8    6    7                                                       
MASTER        0    0    0    0    0    0    0    0    8    0   14    0
END
Download

3D PDB for HMDB0031161 (Methyl pentyl disulfide)

COMPND    HMDB0031161
HETATM    1  C1  UNL     1      -3.678   0.893   0.733  1.00  0.00           C  
HETATM    2  C2  UNL     1      -2.745  -0.248   0.375  1.00  0.00           C  
HETATM    3  C3  UNL     1      -1.407   0.395   0.020  1.00  0.00           C  
HETATM    4  C4  UNL     1      -0.459  -0.746  -0.342  1.00  0.00           C  
HETATM    5  C5  UNL     1       0.867  -0.100  -0.692  1.00  0.00           C  
HETATM    6  S1  UNL     1       2.078  -1.362  -1.142  1.00  0.00           S  
HETATM    7  S2  UNL     1       3.923  -0.399  -1.625  1.00  0.00           S  
HETATM    8  C6  UNL     1       4.965  -0.221  -0.150  1.00  0.00           C  
HETATM    9  H1  UNL     1      -3.420   1.741   0.039  1.00  0.00           H  
HETATM   10  H2  UNL     1      -3.401   1.226   1.742  1.00  0.00           H  
HETATM   11  H3  UNL     1      -4.745   0.618   0.635  1.00  0.00           H  
HETATM   12  H4  UNL     1      -2.590  -0.937   1.220  1.00  0.00           H  
HETATM   13  H5  UNL     1      -3.120  -0.783  -0.530  1.00  0.00           H  
HETATM   14  H6  UNL     1      -1.022   0.972   0.868  1.00  0.00           H  
HETATM   15  H7  UNL     1      -1.545   1.081  -0.838  1.00  0.00           H  
HETATM   16  H8  UNL     1      -0.312  -1.385   0.544  1.00  0.00           H  
HETATM   17  H9  UNL     1      -0.820  -1.322  -1.198  1.00  0.00           H  
HETATM   18  H10 UNL     1       0.715   0.641  -1.513  1.00  0.00           H  
HETATM   19  H11 UNL     1       1.180   0.468   0.221  1.00  0.00           H  
HETATM   20  H12 UNL     1       5.032   0.864   0.090  1.00  0.00           H  
HETATM   21  H13 UNL     1       5.996  -0.604  -0.315  1.00  0.00           H  
HETATM   22  H14 UNL     1       4.507  -0.793   0.683  1.00  0.00           H  
CONECT    1    2    9   10   11
CONECT    2    3   12   13
CONECT    3    4   14   15
CONECT    4    5   16   17
CONECT    5    6   18   19
CONECT    6    7
CONECT    7    8
CONECT    8   20   21   22
END
Download

SMILES for HMDB0031161 (Methyl pentyl disulfide)

CCCCCSSC
Download

INCHI for HMDB0031161 (Methyl pentyl disulfide)

InChI=1S/C6H14S2/c1-3-4-5-6-8-7-2/h3-6H2,1-2H3
Download
View in JSmolView Stereo Labels
Synonyms
ValueSource
Methyl pentyl disulphideGenerator
1-(Methyldisulfanyl)pentaneHMDB
2,3-DithiaoctaneHMDB
Amyl methyl disulfideHMDB
Disulfide, methyl pentylHMDB
Methyl N-amyl disulfideHMDB
Methyl N-pentyl disulphideHMDB
Methyl pentyl disulfide, 9ciHMDB
1-(Methyldisulphanyl)pentaneGenerator
Chemical FormulaC6H14S2
Average Molecular Weight150.305
Monoisotopic Molecular Weight150.053691828
IUPAC Name1-(methyldisulfanyl)pentane
Traditional Name1-(methyldisulfanyl)pentane
CAS Registry Number72437-68-4
SMILES
CCCCCSSC
InChI Identifier
InChI=1S/C6H14S2/c1-3-4-5-6-8-7-2/h3-6H2,1-2H3
InChI KeyVDJXDNLYBDHPHP-UHFFFAOYSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as dialkyldisulfides. These are organic compounds containing a disulfide group R-SS-R' where R and R' are both alkyl groups.
KingdomOrganic compounds
Super ClassOrganosulfur compounds
ClassOrganic disulfides
Sub ClassDialkyldisulfides
Direct ParentDialkyldisulfides
Alternative Parents
Substituents
  • Dialkyldisulfide
  • Sulfenyl compound
  • Hydrocarbon derivative
  • Aliphatic acyclic compound
Molecular FrameworkAliphatic acyclic compounds
External DescriptorsNot Available
Ontology
Physiological effect
Organoleptic effect
Disposition
Biological locationRoute of exposureSource
ProcessNot Available
RoleNot Available
Physical Properties
StateLiquid
Experimental Molecular Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling Point198.00 to 202.00 °C. @ 760.00 mm HgThe Good Scents Company Information System
Water Solubility39.94 mg/L @ 25 °C (est)The Good Scents Company Information System
LogP4.188 (est)The Good Scents Company Information System
Experimental Chromatographic PropertiesNot Available
Predicted Molecular Properties
PropertyValueSource
Water Solubility0.13 g/LALOGPS
logP3.4ALOGPS
logP3.09ChemAxon
logS-3.1ALOGPS
Physiological Charge0ChemAxon
Hydrogen Acceptor Count0ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area0 ŲChemAxon
Rotatable Bond Count5ChemAxon
Refractivity45.59 m³·mol⁻¹ChemAxon
Polarizability18.08 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]+132.23831661259
DarkChem[M-H]-128.50631661259
DeepCCS[M+H]+140.50430932474
DeepCCS[M-H]-138.24630932474
DeepCCS[M-2H]-173.90230932474
DeepCCS[M+Na]+148.84130932474
AllCCS[M+H]+132.832859911
AllCCS[M+H-H2O]+128.932859911
AllCCS[M+NH4]+136.532859911
AllCCS[M+Na]+137.532859911
AllCCS[M-H]-145.332859911
AllCCS[M+Na-2H]-148.732859911
AllCCS[M+HCOO]-152.432859911

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, 2022.5.1 minutes32390414
Predicted by Siyang on May 30, 202217.175 minutes33406817
Predicted by Siyang using ReTip algorithm on June 8, 20223.08 minutes32390414
AjsUoB = Accucore 150 Amide HILIC with 10mM Ammonium Formate, 0.1% Formic Acid57.3 seconds40023050
Fem_Long = Waters ACQUITY UPLC HSS T3 C18 with Water:MeOH and 0.1% Formic Acid2151.6 seconds40023050
Fem_Lipids = Ascentis Express C18 with (60:40 water:ACN):(90:10 IPA:ACN) and 10mM NH4COOH + 0.1% Formic Acid645.2 seconds40023050
Life_Old = Waters ACQUITY UPLC BEH C18 with Water:(20:80 acetone:ACN) and 0.1% Formic Acid239.3 seconds40023050
Life_New = RP Waters ACQUITY UPLC HSS T3 C18 with Water:(30:70 MeOH:ACN) and 0.1% Formic Acid439.2 seconds40023050
RIKEN = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid341.4 seconds40023050
Eawag_XBridgeC18 = XBridge C18 3.5u 2.1x50 mm with Water:MeOH and 0.1% Formic Acid672.1 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 Acid685.2 seconds40023050
HILIC_BDD_2 = Merck SeQuant ZIC-HILIC with ACN(0.1% formic acid):water(16 mM ammonium formate)296.7 seconds40023050
UniToyama_Atlantis = RP Waters Atlantis T3 (2.1 x 150 mm, 5 um) with ACN:Water and 0.1% Formic Acid1431.5 seconds40023050
BDD_C18 = Hypersil Gold 1.9µm C18 with Water:ACN and 0.1% Formic Acid521.9 seconds40023050
UFZ_Phenomenex = Kinetex Core-Shell C18 2.6 um, 3.0 x 100 mm, Phenomenex with Water:MeOH and 0.1% Formic Acid1463.0 seconds40023050
SNU_RIKEN_POS = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid527.1 seconds40023050
RPMMFDA = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid445.0 seconds40023050
MTBLS87 = Merck SeQuant ZIC-pHILIC column with ACN:Water and :ammonium carbonate614.7 seconds40023050
KI_GIAR_zic_HILIC_pH2_7 = Merck SeQuant ZIC-HILIC with ACN:Water and 0.1% FA608.1 seconds40023050
Meister zic-pHILIC pH9.3 = Merck SeQuant ZIC-pHILIC column with ACN:Water 5mM NH4Ac pH9.3 and 5mM ammonium acetate in water53.1 seconds40023050

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
Methyl pentyl disulfideCCCCCSSC1451.3Standard polar33892256
Methyl pentyl disulfideCCCCCSSC1135.0Standard non polar33892256
Methyl pentyl disulfideCCCCCSSC1145.6Semi standard non polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Experimental GC-MSGC-MS Spectrum - Methyl pentyl disulfide EI-B (Non-derivatized)splash10-007o-9400000000-793ea6fa0781fadaeedb2017-09-12HMDB team, MONA, MassBankView Spectrum
Experimental GC-MSGC-MS Spectrum - Methyl pentyl disulfide EI-B (Non-derivatized)splash10-007o-9400000000-793ea6fa0781fadaeedb2018-05-18HMDB team, MONA, MassBankView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Methyl pentyl disulfide GC-MS (Non-derivatized) - 70eV, Positivesplash10-0097-9100000000-4338c2d1f52d8353de7c2017-09-01Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Methyl pentyl disulfide 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 - Methyl pentyl disulfide 10V, Positive-QTOFsplash10-0udi-2900000000-1b34198f7a4f7d70098a2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Methyl pentyl disulfide 20V, Positive-QTOFsplash10-0fk9-9500000000-adaf08df739e1dad26472016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Methyl pentyl disulfide 40V, Positive-QTOFsplash10-0abd-9000000000-c1a6d2196bdf0b6886dc2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Methyl pentyl disulfide 10V, Negative-QTOFsplash10-0002-5900000000-c868a897b0259de9864d2016-08-04Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Methyl pentyl disulfide 20V, Negative-QTOFsplash10-0f6y-9400000000-297b09097df3148c99c12016-08-04Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Methyl pentyl disulfide 40V, Negative-QTOFsplash10-0f96-9100000000-4075127be81bfadeac002016-08-04Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Methyl pentyl disulfide 10V, Negative-QTOFsplash10-0ufv-8900000000-b26c5a6d6d62272d4e0e2021-09-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Methyl pentyl disulfide 20V, Negative-QTOFsplash10-0002-9000000000-15d2a4d96ff1be204b502021-09-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Methyl pentyl disulfide 40V, Negative-QTOFsplash10-004i-9000000000-1d58e6810a052e42af362021-09-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Methyl pentyl disulfide 10V, Positive-QTOFsplash10-0uk9-9700000000-eced5bf6754144042f312021-09-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Methyl pentyl disulfide 20V, Positive-QTOFsplash10-0006-9000000000-1aac9d740efb728b83c72021-09-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Methyl pentyl disulfide 40V, Positive-QTOFsplash10-0002-9000000000-2358937c062a8a4898522021-09-24Wishart 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
  • Membrane
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 IDFDB003176
KNApSAcK IDC00055985
Chemspider ID455742
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound522459
PDB IDNot Available
ChEBI IDNot Available
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB IDNot Available
Good Scents IDrw1581901
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.. .