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Showing metabocard for Methyl 2-(methylthio)acetate (HMDB0035646)

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Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2012-09-11 20:39:24 UTC
Update Date2023-02-21 17:24:51 UTC
HMDB IDHMDB0035646
Secondary Accession Numbers
  • HMDB35646
Metabolite Identification
Common NameMethyl 2-(methylthio)acetate
DescriptionMethyl 2-(methylthio)acetate belongs to the class of organic compounds known as methyl esters. These are organic compounds containing a carboxyl group that is esterified with a methyl group. They have the general structure RC(=O)OR', where R=H or organyl group and R'=methyl group. Methyl 2-(methylthio)acetate is a cooked, cooked potato, and fruity tasting compound. Based on a literature review a significant number of articles have been published on Methyl 2-(methylthio)acetate.
Structure
Data?1677000291
MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0035646 (Methyl 2-(methylthio)acetate)


  Mrv0541 05061308372D          

  7  6  0  0  0  0            999 V2000
   -0.1914    0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3809    1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9520    1.1270    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   -0.1105    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5230    1.1270    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6664    0.7145    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
  4  3  1  0  0  0  0
  5  4  2  0  0  0  0
  6  1  1  0  0  0  0
  6  4  1  0  0  0  0
  7  2  1  0  0  0  0
  7  3  1  0  0  0  0
M  END
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3D MOL for HMDB0035646 (Methyl 2-(methylthio)acetate)

HMDB0035646
     RDKit          3D
Methyl 2-(methylthio)acetate
 15 14  0  0  0  0  0  0  0  0999 V2000
   -2.3436    0.6802    0.3653 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9820    0.5806   -0.0185 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5653   -0.4735   -0.7894 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4256   -1.3259   -1.1313 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8195   -0.6959   -1.2572 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9668    0.5665   -0.7201 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.1717    0.5217    1.0817 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6729   -0.1874    0.9794 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5287    1.5815    0.9844 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0251    0.7573   -0.5081 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8470   -0.7282   -2.3797 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1133   -1.7169   -0.9307 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0189   -0.1591    1.3671 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2168    0.1678    1.5292 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3892    1.5673    1.4278 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  3  5  1  0
  5  6  1  0
  6  7  1  0
  1  8  1  0
  1  9  1  0
  1 10  1  0
  5 11  1  0
  5 12  1  0
  7 13  1  0
  7 14  1  0
  7 15  1  0
M  END
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3D SDF for HMDB0035646 (Methyl 2-(methylthio)acetate)


  Mrv0541 05061308372D          

  7  6  0  0  0  0            999 V2000
   -0.1914    0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3809    1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9520    1.1270    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   -0.1105    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5230    1.1270    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6664    0.7145    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
  4  3  1  0  0  0  0
  5  4  2  0  0  0  0
  6  1  1  0  0  0  0
  6  4  1  0  0  0  0
  7  2  1  0  0  0  0
  7  3  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0035646

> <DATABASE_NAME>
hmdb

> <SMILES>
COC(=O)CSC

> <INCHI_IDENTIFIER>
InChI=1S/C4H8O2S/c1-6-4(5)3-7-2/h3H2,1-2H3

> <INCHI_KEY>
HZYCAKGEXXKCDM-UHFFFAOYSA-N

> <FORMULA>
C4H8O2S

> <MOLECULAR_WEIGHT>
120.17

> <EXACT_MASS>
120.02450019

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_AVERAGE_POLARIZABILITY>
12.282055776400455

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
methyl 2-(methylsulfanyl)acetate

> <ALOGPS_LOGP>
0.38

> <JCHEM_LOGP>
0.5361229730000001

> <ALOGPS_LOGS>
-0.71

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-7.146944298885595

> <JCHEM_POLAR_SURFACE_AREA>
26.3

> <JCHEM_REFRACTIVITY>
29.893

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.33e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
methyl 2-(methylsulfanyl)acetate

> <JCHEM_VEBER_RULE>
1

$$$$
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3D-SDF for HMDB0035646 (Methyl 2-(methylthio)acetate)

HMDB0035646
     RDKit          3D
Methyl 2-(methylthio)acetate
 15 14  0  0  0  0  0  0  0  0999 V2000
   -2.3436    0.6802    0.3653 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9820    0.5806   -0.0185 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5653   -0.4735   -0.7894 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4256   -1.3259   -1.1313 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8195   -0.6959   -1.2572 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9668    0.5665   -0.7201 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.1717    0.5217    1.0817 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6729   -0.1874    0.9794 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5287    1.5815    0.9844 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0251    0.7573   -0.5081 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8470   -0.7282   -2.3797 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1133   -1.7169   -0.9307 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0189   -0.1591    1.3671 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2168    0.1678    1.5292 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3892    1.5673    1.4278 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  3  5  1  0
  5  6  1  0
  6  7  1  0
  1  8  1  0
  1  9  1  0
  1 10  1  0
  5 11  1  0
  5 12  1  0
  7 13  1  0
  7 14  1  0
  7 15  1  0
M  END
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PDB for HMDB0035646 (Methyl 2-(methylthio)acetate)

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      -0.357   1.334   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       6.311   2.104   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       3.644   2.104   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  O   UNK     0       2.310  -0.206   0.000  0.00  0.00           O+0
HETATM    6  O   UNK     0       0.976   2.104   0.000  0.00  0.00           O+0
HETATM    7  S   UNK     0       4.977   1.334   0.000  0.00  0.00           S+0
CONECT    1    6                                                            
CONECT    2    7                                                            
CONECT    3    4    7                                                       
CONECT    4    3    5    6                                                  
CONECT    5    4                                                            
CONECT    6    1    4                                                       
CONECT    7    2    3                                                       
MASTER        0    0    0    0    0    0    0    0    7    0   12    0
END
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3D PDB for HMDB0035646 (Methyl 2-(methylthio)acetate)

COMPND    HMDB0035646
HETATM    1  C1  UNL     1      -2.344   0.680   0.365  1.00  0.00           C  
HETATM    2  O1  UNL     1      -0.982   0.581  -0.018  1.00  0.00           O  
HETATM    3  C2  UNL     1      -0.565  -0.474  -0.789  1.00  0.00           C  
HETATM    4  O2  UNL     1      -1.426  -1.326  -1.131  1.00  0.00           O  
HETATM    5  C3  UNL     1       0.820  -0.696  -1.257  1.00  0.00           C  
HETATM    6  S1  UNL     1       1.967   0.566  -0.720  1.00  0.00           S  
HETATM    7  C4  UNL     1       2.172   0.522   1.082  1.00  0.00           C  
HETATM    8  H1  UNL     1      -2.673  -0.187   0.979  1.00  0.00           H  
HETATM    9  H2  UNL     1      -2.529   1.581   0.984  1.00  0.00           H  
HETATM   10  H3  UNL     1      -3.025   0.757  -0.508  1.00  0.00           H  
HETATM   11  H4  UNL     1       0.847  -0.728  -2.380  1.00  0.00           H  
HETATM   12  H5  UNL     1       1.113  -1.717  -0.931  1.00  0.00           H  
HETATM   13  H6  UNL     1       3.019  -0.159   1.367  1.00  0.00           H  
HETATM   14  H7  UNL     1       1.217   0.168   1.529  1.00  0.00           H  
HETATM   15  H8  UNL     1       2.389   1.567   1.428  1.00  0.00           H  
CONECT    1    2    8    9   10
CONECT    2    3
CONECT    3    4    4    5
CONECT    5    6   11   12
CONECT    6    7
CONECT    7   13   14   15
END
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SMILES for HMDB0035646 (Methyl 2-(methylthio)acetate)

COC(=O)CSC
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INCHI for HMDB0035646 (Methyl 2-(methylthio)acetate)

InChI=1S/C4H8O2S/c1-6-4(5)3-7-2/h3H2,1-2H3
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View in JSmolView NMR AssignmentsView Stereo Labels
Synonyms
ValueSource
Methyl 2-(methylthio)acetic acidGenerator
(methylthio)Acetic acidHMDB
Acetic acid, (methylthio)-, methyl esterHMDB
Methyl (methylithio)acetateHMDB
Methyl (methylmercapto)acetateHMDB
Methyl (methylsulfanyl)acetateHMDB
Methyl (methylthio)acetateHMDB
Methyl methylthioacetateHMDB
Methyl S-methylthioglycolateHMDB
S-MethylthioglycolateHMDB
Methyl 2-(methylsulfanyl)acetic acidGenerator
Methyl 2-(methylsulphanyl)acetateGenerator
Methyl 2-(methylsulphanyl)acetic acidGenerator
Chemical FormulaC4H8O2S
Average Molecular Weight120.17
Monoisotopic Molecular Weight120.02450019
IUPAC Namemethyl 2-(methylsulfanyl)acetate
Traditional Namemethyl 2-(methylsulfanyl)acetate
CAS Registry Number16630-66-3
SMILES
COC(=O)CSC
InChI Identifier
InChI=1S/C4H8O2S/c1-6-4(5)3-7-2/h3H2,1-2H3
InChI KeyHZYCAKGEXXKCDM-UHFFFAOYSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as methyl esters. These are organic compounds containing a carboxyl group that is esterified with a methyl group. They have the general structure RC(=O)OR', where R=H or organyl group and R'=methyl group.
KingdomOrganic compounds
Super ClassOrganic acids and derivatives
ClassCarboxylic acids and derivatives
Sub ClassCarboxylic acid derivatives
Direct ParentMethyl esters
Alternative Parents
Substituents
  • Methyl ester
  • Dialkylthioether
  • Sulfenyl compound
  • Thioether
  • Monocarboxylic acid or derivatives
  • Organic oxygen compound
  • Organic oxide
  • Hydrocarbon derivative
  • Organosulfur compound
  • Organooxygen compound
  • Carbonyl group
  • Aliphatic acyclic compound
Molecular FrameworkAliphatic acyclic compounds
External DescriptorsNot Available
Ontology
Physiological effect
Organoleptic effect
Disposition
Biological locationSource
Process
Naturally occurring process
Role
Biological roleIndustrial application
Physical Properties
StateNot Available
Experimental Molecular Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling Point49.00 to 51.00 °C. @ 12.00 mm HgThe Good Scents Company Information System
Water Solubility40590 mg/L @ 25 °C (est)The Good Scents Company Information System
LogP0.554 (est)The Good Scents Company Information System
Experimental Chromatographic PropertiesNot Available
Predicted Molecular Properties
PropertyValueSource
Water Solubility23.3 g/LALOGPS
logP0.38ALOGPS
logP0.54ChemAxon
logS-0.71ALOGPS
pKa (Strongest Basic)-7.1ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count1ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area26.3 ŲChemAxon
Rotatable Bond Count3ChemAxon
Refractivity29.89 m³·mol⁻¹ChemAxon
Polarizability12.28 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]+122.79831661259
DarkChem[M-H]-117.54731661259
DeepCCS[M+H]+127.49530932474
DeepCCS[M-H]-125.46730932474
DeepCCS[M-2H]-160.97330932474
DeepCCS[M+Na]+135.27430932474
AllCCS[M+H]+127.632859911
AllCCS[M+H-H2O]+123.532859911
AllCCS[M+NH4]+131.432859911
AllCCS[M+Na]+132.532859911
AllCCS[M-H]-132.532859911
AllCCS[M+Na-2H]-136.532859911
AllCCS[M+HCOO]-140.932859911

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, 2022.3.32 minutes32390414
Predicted by Siyang on May 30, 202211.9031 minutes33406817
Predicted by Siyang using ReTip algorithm on June 8, 20222.18 minutes32390414
AjsUoB = Accucore 150 Amide HILIC with 10mM Ammonium Formate, 0.1% Formic Acid56.4 seconds40023050
Fem_Long = Waters ACQUITY UPLC HSS T3 C18 with Water:MeOH and 0.1% Formic Acid1588.5 seconds40023050
Fem_Lipids = Ascentis Express C18 with (60:40 water:ACN):(90:10 IPA:ACN) and 10mM NH4COOH + 0.1% Formic Acid422.9 seconds40023050
Life_Old = Waters ACQUITY UPLC BEH C18 with Water:(20:80 acetone:ACN) and 0.1% Formic Acid139.8 seconds40023050
Life_New = RP Waters ACQUITY UPLC HSS T3 C18 with Water:(30:70 MeOH:ACN) and 0.1% Formic Acid291.6 seconds40023050
RIKEN = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid85.8 seconds40023050
Eawag_XBridgeC18 = XBridge C18 3.5u 2.1x50 mm with Water:MeOH and 0.1% Formic Acid366.4 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 Acid537.8 seconds40023050
HILIC_BDD_2 = Merck SeQuant ZIC-HILIC with ACN(0.1% formic acid):water(16 mM ammonium formate)129.1 seconds40023050
UniToyama_Atlantis = RP Waters Atlantis T3 (2.1 x 150 mm, 5 um) with ACN:Water and 0.1% Formic Acid925.9 seconds40023050
BDD_C18 = Hypersil Gold 1.9µm C18 with Water:ACN and 0.1% Formic Acid333.1 seconds40023050
UFZ_Phenomenex = Kinetex Core-Shell C18 2.6 um, 3.0 x 100 mm, Phenomenex with Water:MeOH and 0.1% Formic Acid1021.3 seconds40023050
SNU_RIKEN_POS = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid270.4 seconds40023050
RPMMFDA = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid317.2 seconds40023050
MTBLS87 = Merck SeQuant ZIC-pHILIC column with ACN:Water and :ammonium carbonate439.0 seconds40023050
KI_GIAR_zic_HILIC_pH2_7 = Merck SeQuant ZIC-HILIC with ACN:Water and 0.1% FA341.6 seconds40023050
Meister zic-pHILIC pH9.3 = Merck SeQuant ZIC-pHILIC column with ACN:Water 5mM NH4Ac pH9.3 and 5mM ammonium acetate in water107.0 seconds40023050

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
Methyl 2-(methylthio)acetateCOC(=O)CSC1321.7Standard polar33892256
Methyl 2-(methylthio)acetateCOC(=O)CSC882.9Standard non polar33892256
Methyl 2-(methylthio)acetateCOC(=O)CSC958.8Semi standard non polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted GC-MSPredicted GC-MS Spectrum - Methyl 2-(methylthio)acetate GC-MS (Non-derivatized) - 70eV, Positivesplash10-01vk-9100000000-67a8c3aad821bd0d47292017-09-01Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Methyl 2-(methylthio)acetate GC-MS (Non-derivatized) - 70eV, PositiveNot Available2021-10-12Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Methyl 2-(methylthio)acetate 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 2-(methylthio)acetate 10V, Positive-QTOFsplash10-00dr-5900000000-d27c31172cfaf24333772016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Methyl 2-(methylthio)acetate 20V, Positive-QTOFsplash10-0079-9700000000-09525c11b421c156f7c62016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Methyl 2-(methylthio)acetate 40V, Positive-QTOFsplash10-00dr-9000000000-76814fc95f00800d46392016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Methyl 2-(methylthio)acetate 10V, Negative-QTOFsplash10-014r-8900000000-735fb8745631ac6c79fb2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Methyl 2-(methylthio)acetate 20V, Negative-QTOFsplash10-014i-5900000000-43fb422595b3ab7f14142016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Methyl 2-(methylthio)acetate 40V, Negative-QTOFsplash10-0006-9000000000-e8b17dc52dd79173ec4b2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Methyl 2-(methylthio)acetate 10V, Negative-QTOFsplash10-0002-9000000000-e1d92d2a30bee517d7542021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Methyl 2-(methylthio)acetate 20V, Negative-QTOFsplash10-0002-9000000000-e1d92d2a30bee517d7542021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Methyl 2-(methylthio)acetate 40V, Negative-QTOFsplash10-0002-9000000000-e1d92d2a30bee517d7542021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Methyl 2-(methylthio)acetate 10V, Positive-QTOFsplash10-03dr-9100000000-e5c946f135c17080e0092021-09-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Methyl 2-(methylthio)acetate 20V, Positive-QTOFsplash10-03di-9000000000-c6662a5830a4c34577e72021-09-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Methyl 2-(methylthio)acetate 40V, Positive-QTOFsplash10-0002-9000000000-605912f4cde7880d52f12021-09-23Wishart LabView Spectrum

NMR Spectra

Spectrum TypeDescriptionDeposition DateSourceView
Predicted 1D NMR13C NMR Spectrum (1D, 100 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 100 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 1000 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 1000 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 200 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 200 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 300 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 300 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 400 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 400 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 500 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 500 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 600 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 600 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 700 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 700 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 800 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 800 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 900 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 900 MHz, D2O, predicted)2021-09-25Wishart 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
  • 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 IDFDB014356
KNApSAcK IDNot Available
Chemspider ID77131
KEGG Compound IDC03173
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound85522
PDB IDNot Available
ChEBI ID47870
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB IDNot Available
Good Scents IDrw1062271
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.. .