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Showing metabocard for 3-(Methylthio)-1-propene (HMDB0031653)

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Record Information
Version5.0
StatusDetected but not Quantified
Creation Date2012-09-11 17:44:40 UTC
Update Date2023-02-21 17:21:07 UTC
HMDB IDHMDB0031653
Secondary Accession Numbers
  • HMDB31653
Metabolite Identification
Common Name3-(Methylthio)-1-propene
Description3-(Methylthio)-1-propene, also known as allylmethylsulfide or methyl propenyl sulfide, belongs to the class of organic compounds known as allyl sulfur compounds. Allyl sulfur compounds are compounds containing an allylsulfur group, with the general structure H2C(=CH2)CS. 3-(Methylthio)-1-propene is an alliaceous, garlic, and onion tasting compound. 3-(Methylthio)-1-propene has been detected, but not quantified in, several different foods, such as garlics (Allium sativum), gingers (Zingiber officinale), green onion, red onion, and soft-necked garlics (Allium sativum L. var. sativum). This could make 3-(methylthio)-1-propene a potential biomarker for the consumption of these foods. Based on a literature review very few articles have been published on 3-(Methylthio)-1-propene.
Structure
Data?1677000067
MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0031653 (3-(Methylthio)-1-propene)


  Mrv1652312031722562D          

  5  4  0  0  0  0            999 V2000
    3.7932    0.2063    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.0787   -0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3643    0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5076   -0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6498   -0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  4  1  0  0  0  0
  2  3  1  0  0  0  0
  3  5  2  0  0  0  0
M  END
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3D MOL for HMDB0031653 (3-(Methylthio)-1-propene)

HMDB0031653
     RDKit          3D
3-(Methylthio)-1-propene
 13 12  0  0  0  0  0  0  0  0999 V2000
    2.6249   -0.0093   -0.0655 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5309   -0.5515    0.4248 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1979   -0.4354   -0.2517 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9142    0.3931    0.9005 S   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5669    0.6193    0.2546 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6270    0.5448   -0.9736 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5531   -0.1340    0.4777 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5345   -1.1159    1.3517 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3544    0.1394   -1.1929 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1126   -1.4453   -0.5218 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7428    1.7095    0.1299 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7739    0.0418   -0.6704 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3122    0.2437    1.0154 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  3
  2  3  1  0
  3  4  1  0
  4  5  1  0
  1  6  1  0
  1  7  1  0
  2  8  1  0
  3  9  1  0
  3 10  1  0
  5 11  1  0
  5 12  1  0
  5 13  1  0
M  END
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3D SDF for HMDB0031653 (3-(Methylthio)-1-propene)


  Mrv1652312031722562D          

  5  4  0  0  0  0            999 V2000
    3.7932    0.2063    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.0787   -0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3643    0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5076   -0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6498   -0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  4  1  0  0  0  0
  2  3  1  0  0  0  0
  3  5  2  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0031653

> <DATABASE_NAME>
hmdb

> <SMILES>
CSCC=C

> <INCHI_IDENTIFIER>
InChI=1S/C4H8S/c1-3-4-5-2/h3H,1,4H2,2H3

> <INCHI_KEY>
NVLPQIPTCCLBEU-UHFFFAOYSA-N

> <FORMULA>
C4H8S

> <MOLECULAR_WEIGHT>
88.171

> <EXACT_MASS>
88.034670946

> <JCHEM_ACCEPTOR_COUNT>
0

> <JCHEM_ATOM_COUNT>
13

> <JCHEM_AVERAGE_POLARIZABILITY>
10.370670278117627

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
3-(methylsulfanyl)prop-1-ene

> <ALOGPS_LOGP>
1.46

> <JCHEM_LOGP>
1.8510513606666665

> <ALOGPS_LOGS>
-1.98

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_POLAR_SURFACE_AREA>
0.0

> <JCHEM_REFRACTIVITY>
28.1036

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
9.16e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
allyl methyl sulfide

> <JCHEM_VEBER_RULE>
1

$$$$
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3D-SDF for HMDB0031653 (3-(Methylthio)-1-propene)

HMDB0031653
     RDKit          3D
3-(Methylthio)-1-propene
 13 12  0  0  0  0  0  0  0  0999 V2000
    2.6249   -0.0093   -0.0655 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5309   -0.5515    0.4248 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1979   -0.4354   -0.2517 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9142    0.3931    0.9005 S   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5669    0.6193    0.2546 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6270    0.5448   -0.9736 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5531   -0.1340    0.4777 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5345   -1.1159    1.3517 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3544    0.1394   -1.1929 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1126   -1.4453   -0.5218 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7428    1.7095    0.1299 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7739    0.0418   -0.6704 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3122    0.2437    1.0154 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  3
  2  3  1  0
  3  4  1  0
  4  5  1  0
  1  6  1  0
  1  7  1  0
  2  8  1  0
  3  9  1  0
  3 10  1  0
  5 11  1  0
  5 12  1  0
  5 13  1  0
M  END
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PDB for HMDB0031653 (3-(Methylthio)-1-propene)

HEADER    PROTEIN                                 03-DEC-17   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   03-DEC-17         0                                  
HETATM    1  S   UNK     0       7.081   0.385   0.000  0.00  0.00           S+0
HETATM    2  C   UNK     0       5.747  -0.385   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       4.413   0.385   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       8.414  -0.385   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       3.080  -0.385   0.000  0.00  0.00           C+0
CONECT    1    2    4                                                       
CONECT    2    1    3                                                       
CONECT    3    2    5                                                       
CONECT    4    1                                                            
CONECT    5    3                                                            
MASTER        0    0    0    0    0    0    0    0    5    0    8    0
END
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3D PDB for HMDB0031653 (3-(Methylthio)-1-propene)

COMPND    HMDB0031653
HETATM    1  C1  UNL     1       2.625  -0.009  -0.065  1.00  0.00           C  
HETATM    2  C2  UNL     1       1.531  -0.551   0.425  1.00  0.00           C  
HETATM    3  C3  UNL     1       0.198  -0.435  -0.252  1.00  0.00           C  
HETATM    4  S1  UNL     1      -0.914   0.393   0.900  1.00  0.00           S  
HETATM    5  C4  UNL     1      -2.567   0.619   0.255  1.00  0.00           C  
HETATM    6  H1  UNL     1       2.627   0.545  -0.974  1.00  0.00           H  
HETATM    7  H2  UNL     1       3.553  -0.134   0.478  1.00  0.00           H  
HETATM    8  H3  UNL     1       1.535  -1.116   1.352  1.00  0.00           H  
HETATM    9  H4  UNL     1       0.354   0.139  -1.193  1.00  0.00           H  
HETATM   10  H5  UNL     1      -0.113  -1.445  -0.522  1.00  0.00           H  
HETATM   11  H6  UNL     1      -2.743   1.709   0.130  1.00  0.00           H  
HETATM   12  H7  UNL     1      -2.774   0.042  -0.670  1.00  0.00           H  
HETATM   13  H8  UNL     1      -3.312   0.244   1.015  1.00  0.00           H  
CONECT    1    2    2    6    7
CONECT    2    3    8
CONECT    3    4    9   10
CONECT    4    5
CONECT    5   11   12   13
END
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SMILES for HMDB0031653 (3-(Methylthio)-1-propene)

CSCC=C
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INCHI for HMDB0031653 (3-(Methylthio)-1-propene)

InChI=1S/C4H8S/c1-3-4-5-2/h3H,1,4H2,2H3
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View in JSmolView NMR AssignmentsView Stereo Labels
Synonyms
ValueSource
3-Methylthio-1-propeneMeSH
AllylmethylsulfideMeSH
Methyl propenyl sulfideMeSH
3-(Methylsulfanyl)-1-propeneHMDB
3-(methylthio)PropeneHMDB
Allyl methyl sulfideHMDB
Allyl methyl sulfide, 8ciHMDB
Allyl methyl sulphideHMDB
CH3Sch2CH=ch2HMDB
Methyl 2-propenyl sulfideHMDB
Methyl allyl sulfideHMDB
Methylallyl sulphideHMDB
Sulfide, allyl methylHMDB
3-(Methylsulphanyl)prop-1-eneGenerator
Chemical FormulaC4H8S
Average Molecular Weight88.171
Monoisotopic Molecular Weight88.034670946
IUPAC Name3-(methylsulfanyl)prop-1-ene
Traditional Nameallyl methyl sulfide
CAS Registry Number10152-76-8
SMILES
CSCC=C
InChI Identifier
InChI=1S/C4H8S/c1-3-4-5-2/h3H,1,4H2,2H3
InChI KeyNVLPQIPTCCLBEU-UHFFFAOYSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as allyl sulfur compounds. Allyl sulfur compounds are compounds containing an allylsulfur group, with the general structure H2C(=CH2)CS.
KingdomOrganic compounds
Super ClassOrganosulfur compounds
ClassAllyl sulfur compounds
Sub ClassNot Available
Direct ParentAllyl sulfur compounds
Alternative Parents
Substituents
  • Allyl sulfur compound
  • Dialkylthioether
  • Sulfenyl compound
  • Thioether
  • Hydrocarbon derivative
  • Aliphatic acyclic compound
Molecular FrameworkAliphatic acyclic compounds
External DescriptorsNot Available
Ontology
Physiological effect
Organoleptic effect
Disposition
Biological locationRoute of exposureSource
Process
Naturally occurring process
Role
Biological role
Physical Properties
StateNot Available
Experimental Molecular Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling Point92.00 to 93.00 °C. @ 760.00 mm HgThe Good Scents Company Information System
Water Solubility3910 mg/L @ 25 °C (est)The Good Scents Company Information System
LogP1.530 (est)The Good Scents Company Information System
Experimental Chromatographic PropertiesNot Available
Predicted Molecular Properties
PropertyValueSource
Water Solubility0.92 g/LALOGPS
logP1.46ALOGPS
logP1.85ChemAxon
logS-2ALOGPS
Physiological Charge0ChemAxon
Hydrogen Acceptor Count0ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area0 ŲChemAxon
Rotatable Bond Count2ChemAxon
Refractivity28.1 m³·mol⁻¹ChemAxon
Polarizability10.37 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]+116.69931661259
DarkChem[M-H]-109.21831661259
DeepCCS[M+H]+122.37130932474
DeepCCS[M-H]-120.48830932474
DeepCCS[M-2H]-155.8430932474
DeepCCS[M+Na]+129.82930932474
AllCCS[M+H]+119.732859911
AllCCS[M+H-H2O]+115.332859911
AllCCS[M+NH4]+123.932859911
AllCCS[M+Na]+125.032859911
AllCCS[M-H]-139.132859911
AllCCS[M+Na-2H]-144.732859911
AllCCS[M+HCOO]-150.732859911

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, 2022.3.32 minutes32390414
Predicted by Siyang on May 30, 202213.6406 minutes33406817
Predicted by Siyang using ReTip algorithm on June 8, 20223.46 minutes32390414
AjsUoB = Accucore 150 Amide HILIC with 10mM Ammonium Formate, 0.1% Formic Acid143.2 seconds40023050
Fem_Long = Waters ACQUITY UPLC HSS T3 C18 with Water:MeOH and 0.1% Formic Acid1600.4 seconds40023050
Fem_Lipids = Ascentis Express C18 with (60:40 water:ACN):(90:10 IPA:ACN) and 10mM NH4COOH + 0.1% Formic Acid534.9 seconds40023050
Life_Old = Waters ACQUITY UPLC BEH C18 with Water:(20:80 acetone:ACN) and 0.1% Formic Acid191.0 seconds40023050
Life_New = RP Waters ACQUITY UPLC HSS T3 C18 with Water:(30:70 MeOH:ACN) and 0.1% Formic Acid386.9 seconds40023050
RIKEN = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid249.7 seconds40023050
Eawag_XBridgeC18 = XBridge C18 3.5u 2.1x50 mm with Water:MeOH and 0.1% Formic Acid453.5 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 Acid599.5 seconds40023050
HILIC_BDD_2 = Merck SeQuant ZIC-HILIC with ACN(0.1% formic acid):water(16 mM ammonium formate)326.1 seconds40023050
UniToyama_Atlantis = RP Waters Atlantis T3 (2.1 x 150 mm, 5 um) with ACN:Water and 0.1% Formic Acid1125.9 seconds40023050
BDD_C18 = Hypersil Gold 1.9µm C18 with Water:ACN and 0.1% Formic Acid415.5 seconds40023050
UFZ_Phenomenex = Kinetex Core-Shell C18 2.6 um, 3.0 x 100 mm, Phenomenex with Water:MeOH and 0.1% Formic Acid1096.7 seconds40023050
SNU_RIKEN_POS = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid392.1 seconds40023050
RPMMFDA = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid350.7 seconds40023050
MTBLS87 = Merck SeQuant ZIC-pHILIC column with ACN:Water and :ammonium carbonate501.5 seconds40023050
KI_GIAR_zic_HILIC_pH2_7 = Merck SeQuant ZIC-HILIC with ACN:Water and 0.1% FA372.5 seconds40023050
Meister zic-pHILIC pH9.3 = Merck SeQuant ZIC-pHILIC column with ACN:Water 5mM NH4Ac pH9.3 and 5mM ammonium acetate in water125.1 seconds40023050

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
3-(Methylthio)-1-propeneCSCC=C905.6Standard polar33892256
3-(Methylthio)-1-propeneCSCC=C657.4Standard non polar33892256
3-(Methylthio)-1-propeneCSCC=C688.4Semi standard non polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Experimental GC-MSGC-MS Spectrum - 3-(Methylthio)-1-propene EI-B (Non-derivatized)splash10-000j-9000000000-cda664188b696a90957d2017-09-12HMDB team, MONA, MassBankView Spectrum
Experimental GC-MSGC-MS Spectrum - 3-(Methylthio)-1-propene EI-B (Non-derivatized)splash10-000j-9000000000-cda664188b696a90957d2018-05-18HMDB team, MONA, MassBankView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 3-(Methylthio)-1-propene GC-MS (Non-derivatized) - 70eV, Positivesplash10-0006-9000000000-8eede5374ce73085362f2017-09-01Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 3-(Methylthio)-1-propene GC-MS (Non-derivatized) - 70eV, PositiveNot Available2021-10-12Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 3-(Methylthio)-1-propene 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-(Methylthio)-1-propene 10V, Positive-QTOFsplash10-000i-9000000000-c61da1bdc5fec854f9cd2016-06-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 3-(Methylthio)-1-propene 20V, Positive-QTOFsplash10-0006-9000000000-19d9029abea911bc37062016-06-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 3-(Methylthio)-1-propene 40V, Positive-QTOFsplash10-006x-9000000000-3e5187fc43aa8913e0062016-06-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 3-(Methylthio)-1-propene 10V, Negative-QTOFsplash10-0002-9000000000-c16f1e63172646987a082016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 3-(Methylthio)-1-propene 20V, Negative-QTOFsplash10-0002-9000000000-383e8f6bd844fd2297332016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 3-(Methylthio)-1-propene 40V, Negative-QTOFsplash10-0002-9000000000-f775228c04200c31c12b2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 3-(Methylthio)-1-propene 10V, Negative-QTOFsplash10-0002-9000000000-e1d92d2a30bee517d7542021-09-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 3-(Methylthio)-1-propene 20V, Negative-QTOFsplash10-0002-9000000000-e1d92d2a30bee517d7542021-09-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 3-(Methylthio)-1-propene 40V, Negative-QTOFsplash10-0002-9000000000-e1d92d2a30bee517d7542021-09-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 3-(Methylthio)-1-propene 10V, Positive-QTOFsplash10-03di-9000000000-3a42bbf5948c489129022021-09-25Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 3-(Methylthio)-1-propene 20V, Positive-QTOFsplash10-0006-9000000000-b0f7eb67671fa7e48d182021-09-25Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 3-(Methylthio)-1-propene 40V, Positive-QTOFsplash10-0002-9000000000-0ca4eff1d26854becf472021-09-25Wishart 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]+)2023-02-04FELIX 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 Locations
  • Breast Milk
  • Breath
  • Feces
  • Saliva
  • Urine
Tissue LocationsNot Available
Pathways
Normal Concentrations
BiospecimenStatusValueAgeSexConditionReferenceDetails
Breast MilkDetected but not QuantifiedNot QuantifiedAdult (>18 years old)FemaleNormal details
FecesDetected but not QuantifiedNot QuantifiedAdult (>18 years old)Both
Normal		 details
SalivaDetected but not QuantifiedNot QuantifiedAdult (>18 years old)Not SpecifiedNormal details
UrineDetected but not QuantifiedNot QuantifiedAdult (>18 years old)Both
Normal		 details
Abnormal Concentrations
BiospecimenStatusValueAgeSexConditionReferenceDetails
BreathDetected but not QuantifiedNot QuantifiedAdult (>18 years old)BothAsthma details
FecesDetected but not QuantifiedNot QuantifiedAdult (>18 years old)Both
Nonalcoholic fatty liver disease (NAFLD)		 details
Associated Disorders and Diseases
Disease References
Asthma
  1. Ibrahim B, Basanta M, Cadden P, Singh D, Douce D, Woodcock A, Fowler SJ: Non-invasive phenotyping using exhaled volatile organic compounds in asthma. Thorax. 2011 Sep;66(9):804-9. doi: 10.1136/thx.2010.156695. Epub 2011 Jul 11. [PubMed:21749985 ]
Nonalcoholic fatty liver disease
  1. Raman M, Ahmed I, Gillevet PM, Probert CS, Ratcliffe NM, Smith S, Greenwood R, Sikaroodi M, Lam V, Crotty P, Bailey J, Myers RP, Rioux KP: Fecal microbiome and volatile organic compound metabolome in obese humans with nonalcoholic fatty liver disease. Clin Gastroenterol Hepatol. 2013 Jul;11(7):868-75.e1-3. doi: 10.1016/j.cgh.2013.02.015. Epub 2013 Feb 27. [PubMed:23454028 ]
Associated OMIM IDs
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FooDB IDFDB008313
KNApSAcK IDC00051548
Chemspider ID21159856
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound66282
PDB IDNot Available
ChEBI IDNot Available
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB IDNot Available
Good Scents IDrw1038781
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Download (PDF)
General References
  1. Tan AW, Lee PR, Seow YX, Ong PK, Liu SQ: Volatile sulphur compounds and pathways of L-methionine catabolism in Williopsis yeasts. Appl Microbiol Biotechnol. 2012 Aug;95(4):1011-20. doi: 10.1007/s00253-012-3963-x. Epub 2012 Feb 28. [PubMed:22370952 ]
  2. (). Yannai, Shmuel. (2004) Dictionary of food compounds with CD-ROM: Additives, flavors, and ingredients. Boca Raton: Chapman & Hall/CRC.. .