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Showing metabocard for 3-(Methylthio)propyl acetate (HMDB0031717)

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Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2012-09-11 17:45:00 UTC
Update Date2023-02-21 17:21:15 UTC
HMDB IDHMDB0031717
Secondary Accession Numbers
  • HMDB31717
Metabolite Identification
Common Name3-(Methylthio)propyl acetate
Description3-(Methylthio)propyl acetate belongs to the class of organic compounds known as carboxylic acid esters. These are carboxylic acid derivatives in which the carbon atom from the carbonyl group is attached to an alkyl or an aryl moiety through an oxygen atom (forming an ester group). 3-(Methylthio)propyl acetate is an ester and fatty tasting compound. 3-(Methylthio)propyl acetate has been detected, but not quantified in, several different foods, such as alcoholic beverages, asian pears (Pyrus pyrifolia), fruits, and pomes. This could make 3-(methylthio)propyl acetate a potential biomarker for the consumption of these foods. 3-(Methylthio)propyl acetate is a secondary metabolite. Secondary metabolites are metabolically or physiologically non-essential metabolites that may serve a role as defense or signalling molecules. In some cases they are simply molecules that arise from the incomplete metabolism of other secondary metabolites. Based on a literature review very few articles have been published on 3-(Methylthio)propyl acetate.
Structure
Data?1677000075
MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0031717 (3-(Methylthio)propyl acetate)


  Mrv0541 05061306052D          

  9  8  0  0  0  0            999 V2000
    1.0461    1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0474    1.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9039    1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1895    1.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6184    1.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7605    1.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7605    2.6664    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4750    1.4289    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3329    1.4289    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
  4  3  1  0  0  0  0
  5  3  1  0  0  0  0
  6  1  1  0  0  0  0
  7  6  2  0  0  0  0
  8  4  1  0  0  0  0
  8  6  1  0  0  0  0
  9  2  1  0  0  0  0
  9  5  1  0  0  0  0
M  END
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3D MOL for HMDB0031717 (3-(Methylthio)propyl acetate)

HMDB0031717
     RDKit          3D
3-(Methylthio)propyl acetate
 21 20  0  0  0  0  0  0  0  0999 V2000
   -3.9724    0.5430   -0.6247 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1408    0.5101   -0.6782 S   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6249   -0.9112    0.3270 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1124   -0.9799    0.3128 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3901    0.3248    0.9019 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7780    0.4105    0.9554 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6231    0.3465   -0.1198 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0962    0.4496    0.0528 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1514    0.2000   -1.2561 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2315    0.7557    0.4501 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2912   -0.4959   -0.9011 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3874    1.2957   -1.2979 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0962   -1.8491    0.0084 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9655   -0.6854    1.3749 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2711   -1.8653    0.8228 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1924   -0.9833   -0.7529 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0063    0.3749    1.9449 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0960    1.1350    0.3286 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6142   -0.5111   -0.1868 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3591    0.6668    1.1197 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4362    1.2687   -0.6198 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
  7  9  2  0
  1 10  1  0
  1 11  1  0
  1 12  1  0
  3 13  1  0
  3 14  1  0
  4 15  1  0
  4 16  1  0
  5 17  1  0
  5 18  1  0
  8 19  1  0
  8 20  1  0
  8 21  1  0
M  END
Download

3D SDF for HMDB0031717 (3-(Methylthio)propyl acetate)


  Mrv0541 05061306052D          

  9  8  0  0  0  0            999 V2000
    1.0461    1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0474    1.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9039    1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1895    1.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6184    1.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7605    1.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7605    2.6664    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4750    1.4289    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3329    1.4289    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
  4  3  1  0  0  0  0
  5  3  1  0  0  0  0
  6  1  1  0  0  0  0
  7  6  2  0  0  0  0
  8  4  1  0  0  0  0
  8  6  1  0  0  0  0
  9  2  1  0  0  0  0
  9  5  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0031717

> <DATABASE_NAME>
hmdb

> <SMILES>
CSCCCOC(C)=O

> <INCHI_IDENTIFIER>
InChI=1S/C6H12O2S/c1-6(7)8-4-3-5-9-2/h3-5H2,1-2H3

> <INCHI_KEY>
LPZQTNIAYMRVMF-UHFFFAOYSA-N

> <FORMULA>
C6H12O2S

> <MOLECULAR_WEIGHT>
148.223

> <EXACT_MASS>
148.055800318

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_AVERAGE_POLARIZABILITY>
16.524737524522493

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
3-(methylsulfanyl)propyl acetate

> <ALOGPS_LOGP>
1.27

> <JCHEM_LOGP>
0.9307846746666668

> <ALOGPS_LOGS>
-1.64

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-6.993870862311307

> <JCHEM_POLAR_SURFACE_AREA>
26.3

> <JCHEM_REFRACTIVITY>
39.2501

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.44e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
3-(methylsulfanyl)propyl acetate

> <JCHEM_VEBER_RULE>
1

$$$$
Download

3D-SDF for HMDB0031717 (3-(Methylthio)propyl acetate)

HMDB0031717
     RDKit          3D
3-(Methylthio)propyl acetate
 21 20  0  0  0  0  0  0  0  0999 V2000
   -3.9724    0.5430   -0.6247 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1408    0.5101   -0.6782 S   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6249   -0.9112    0.3270 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1124   -0.9799    0.3128 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3901    0.3248    0.9019 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7780    0.4105    0.9554 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6231    0.3465   -0.1198 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0962    0.4496    0.0528 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1514    0.2000   -1.2561 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2315    0.7557    0.4501 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2912   -0.4959   -0.9011 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3874    1.2957   -1.2979 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0962   -1.8491    0.0084 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9655   -0.6854    1.3749 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2711   -1.8653    0.8228 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1924   -0.9833   -0.7529 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0063    0.3749    1.9449 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0960    1.1350    0.3286 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6142   -0.5111   -0.1868 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3591    0.6668    1.1197 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4362    1.2687   -0.6198 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
  7  9  2  0
  1 10  1  0
  1 11  1  0
  1 12  1  0
  3 13  1  0
  3 14  1  0
  4 15  1  0
  4 16  1  0
  5 17  1  0
  5 18  1  0
  8 19  1  0
  8 20  1  0
  8 21  1  0
M  END
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PDB for HMDB0031717 (3-(Methylthio)propyl 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       1.953   2.667   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      11.288   3.437   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       7.287   2.667   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       5.954   3.437   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       8.621   3.437   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       3.286   3.437   0.000  0.00  0.00           C+0
HETATM    7  O   UNK     0       3.286   4.977   0.000  0.00  0.00           O+0
HETATM    8  O   UNK     0       4.620   2.667   0.000  0.00  0.00           O+0
HETATM    9  S   UNK     0       9.955   2.667   0.000  0.00  0.00           S+0
CONECT    1    6                                                            
CONECT    2    9                                                            
CONECT    3    4    5                                                       
CONECT    4    3    8                                                       
CONECT    5    3    9                                                       
CONECT    6    1    7    8                                                  
CONECT    7    6                                                            
CONECT    8    4    6                                                       
CONECT    9    2    5                                                       
MASTER        0    0    0    0    0    0    0    0    9    0   16    0
END
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3D PDB for HMDB0031717 (3-(Methylthio)propyl acetate)

COMPND    HMDB0031717
HETATM    1  C1  UNL     1      -3.972   0.543  -0.625  1.00  0.00           C  
HETATM    2  S1  UNL     1      -2.141   0.510  -0.678  1.00  0.00           S  
HETATM    3  C2  UNL     1      -1.625  -0.911   0.327  1.00  0.00           C  
HETATM    4  C3  UNL     1      -0.112  -0.980   0.313  1.00  0.00           C  
HETATM    5  C4  UNL     1       0.390   0.325   0.902  1.00  0.00           C  
HETATM    6  O1  UNL     1       1.778   0.411   0.955  1.00  0.00           O  
HETATM    7  C5  UNL     1       2.623   0.346  -0.120  1.00  0.00           C  
HETATM    8  C6  UNL     1       4.096   0.450   0.053  1.00  0.00           C  
HETATM    9  O2  UNL     1       2.151   0.200  -1.256  1.00  0.00           O  
HETATM   10  H1  UNL     1      -4.231   0.756   0.450  1.00  0.00           H  
HETATM   11  H2  UNL     1      -4.291  -0.496  -0.901  1.00  0.00           H  
HETATM   12  H3  UNL     1      -4.387   1.296  -1.298  1.00  0.00           H  
HETATM   13  H4  UNL     1      -2.096  -1.849   0.008  1.00  0.00           H  
HETATM   14  H5  UNL     1      -1.966  -0.685   1.375  1.00  0.00           H  
HETATM   15  H6  UNL     1       0.271  -1.865   0.823  1.00  0.00           H  
HETATM   16  H7  UNL     1       0.192  -0.983  -0.753  1.00  0.00           H  
HETATM   17  H8  UNL     1       0.006   0.375   1.945  1.00  0.00           H  
HETATM   18  H9  UNL     1      -0.096   1.135   0.329  1.00  0.00           H  
HETATM   19  H10 UNL     1       4.614  -0.511  -0.187  1.00  0.00           H  
HETATM   20  H11 UNL     1       4.359   0.667   1.120  1.00  0.00           H  
HETATM   21  H12 UNL     1       4.436   1.269  -0.620  1.00  0.00           H  
CONECT    1    2   10   11   12
CONECT    2    3
CONECT    3    4   13   14
CONECT    4    5   15   16
CONECT    5    6   17   18
CONECT    6    7
CONECT    7    8    9    9
CONECT    8   19   20   21
END
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SMILES for HMDB0031717 (3-(Methylthio)propyl acetate)

CSCCCOC(C)=O
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INCHI for HMDB0031717 (3-(Methylthio)propyl acetate)

InChI=1S/C6H12O2S/c1-6(7)8-4-3-5-9-2/h3-5H2,1-2H3
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View in JSmolView NMR AssignmentsView Stereo Labels
Synonyms
ValueSource
3-(Methylthio)propyl acetic acidGenerator
1-Propanol, 3-(methylthio)-, acetateHMDB
FEMA 3883HMDB
Methionol acetateHMDB
3-Methylthiopropyl acetic acidGenerator
Chemical FormulaC6H12O2S
Average Molecular Weight148.223
Monoisotopic Molecular Weight148.055800318
IUPAC Name3-(methylsulfanyl)propyl acetate
Traditional Name3-(methylsulfanyl)propyl acetate
CAS Registry Number16630-55-0
SMILES
CSCCCOC(C)=O
InChI Identifier
InChI=1S/C6H12O2S/c1-6(7)8-4-3-5-9-2/h3-5H2,1-2H3
InChI KeyLPZQTNIAYMRVMF-UHFFFAOYSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as carboxylic acid esters. These are carboxylic acid derivatives in which the carbon atom from the carbonyl group is attached to an alkyl or an aryl moiety through an oxygen atom (forming an ester group).
KingdomOrganic compounds
Super ClassOrganic acids and derivatives
ClassCarboxylic acids and derivatives
Sub ClassCarboxylic acid derivatives
Direct ParentCarboxylic acid esters
Alternative Parents
Substituents
  • Carboxylic acid 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 Descriptors
Ontology
Physiological effect
Organoleptic effect
Disposition
Biological locationRoute of exposureSource
ProcessNot Available
Role
Industrial application
Physical Properties
StateNot Available
Experimental Molecular Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling Point201.00 to 202.00 °C. @ 760.00 mm HgThe Good Scents Company Information System
Water Solubility0 slightlyThe Good Scents Company Information System
LogP1.252 (est)The Good Scents Company Information System
Experimental Chromatographic PropertiesNot Available
Predicted Molecular Properties
PropertyValueSource
Water Solubility3.44 g/LALOGPS
logP1.27ALOGPS
logP0.93ChemAxon
logS-1.6ALOGPS
pKa (Strongest Basic)-7ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count1ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area26.3 ŲChemAxon
Rotatable Bond Count5ChemAxon
Refractivity39.25 m³·mol⁻¹ChemAxon
Polarizability16.52 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]+130.41731661259
DarkChem[M-H]-127.07831661259
DeepCCS[M+H]+135.95830932474
DeepCCS[M-H]-133.82130932474
DeepCCS[M-2H]-169.88730932474
DeepCCS[M+Na]+144.4630932474
AllCCS[M+H]+132.632859911
AllCCS[M+H-H2O]+128.732859911
AllCCS[M+NH4]+136.332859911
AllCCS[M+Na]+137.332859911
AllCCS[M-H]-137.032859911
AllCCS[M+Na-2H]-139.932859911
AllCCS[M+HCOO]-143.132859911

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
3-(Methylthio)propyl acetateCSCCCOC(C)=O1735.2Standard polar33892256
3-(Methylthio)propyl acetateCSCCCOC(C)=O1151.6Standard non polar33892256
3-(Methylthio)propyl acetateCSCCCOC(C)=O1167.6Semi standard non polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted GC-MSPredicted GC-MS Spectrum - 3-(Methylthio)propyl acetate GC-MS (Non-derivatized) - 70eV, Positivesplash10-0006-9000000000-c1d4ea9ac3281db8fda42017-09-01Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 3-(Methylthio)propyl 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 - 3-(Methylthio)propyl acetate 10V, Positive-QTOFsplash10-0002-3900000000-7e9f296d81b75fec86782015-04-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 3-(Methylthio)propyl acetate 20V, Positive-QTOFsplash10-000i-9300000000-9f9d799f6168acfed5152015-04-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 3-(Methylthio)propyl acetate 40V, Positive-QTOFsplash10-0006-9000000000-93f74acc39f5131d0d9c2015-04-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 3-(Methylthio)propyl acetate 10V, Negative-QTOFsplash10-0002-9600000000-ca186abbff5395d179962015-04-25Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 3-(Methylthio)propyl acetate 20V, Negative-QTOFsplash10-052b-9100000000-2d16a91d1a783e6c69312015-04-25Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 3-(Methylthio)propyl acetate 40V, Negative-QTOFsplash10-052b-9000000000-deca69b37924ed335c392015-04-25Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 3-(Methylthio)propyl acetate 10V, Negative-QTOFsplash10-052b-4900000000-855fceb2c50d75b84ad02021-09-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 3-(Methylthio)propyl acetate 20V, Negative-QTOFsplash10-0002-9000000000-e1d92d2a30bee517d7542021-09-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 3-(Methylthio)propyl acetate 40V, Negative-QTOFsplash10-0002-9000000000-475821e8f47c2fd591ae2021-09-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 3-(Methylthio)propyl acetate 10V, Positive-QTOFsplash10-01pa-9500000000-23087f248e997acb5e9c2021-09-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 3-(Methylthio)propyl acetate 20V, Positive-QTOFsplash10-06r6-9000000000-f01b7091bd1541989e612021-09-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 3-(Methylthio)propyl acetate 40V, Positive-QTOFsplash10-01ox-9000000000-728c2c91d417920c6a132021-09-24Wishart LabView Spectrum

NMR Spectra

Spectrum TypeDescriptionDeposition DateSourceView
Predicted 1D NMR13C NMR Spectrum (1D, 100 MHz, D2O, predicted)2021-09-16Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 100 MHz, D2O, predicted)2021-09-16Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 200 MHz, D2O, predicted)2021-09-16Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 200 MHz, D2O, predicted)2021-09-16Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 300 MHz, D2O, predicted)2021-09-16Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 300 MHz, D2O, predicted)2021-09-16Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 400 MHz, D2O, predicted)2021-09-16Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 400 MHz, D2O, predicted)2021-09-16Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 500 MHz, D2O, predicted)2021-09-16Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 500 MHz, D2O, predicted)2021-09-16Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 600 MHz, D2O, predicted)2021-09-16Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 600 MHz, D2O, predicted)2021-09-16Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 700 MHz, D2O, predicted)2021-09-16Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 700 MHz, D2O, predicted)2021-09-16Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 800 MHz, D2O, predicted)2021-09-16Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 800 MHz, D2O, predicted)2021-09-16Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 900 MHz, D2O, predicted)2021-09-16Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 900 MHz, D2O, predicted)2021-09-16Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 1000 MHz, D2O, predicted)2021-09-16Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 1000 MHz, D2O, predicted)2021-09-16Wishart 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 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 IDFDB008380
KNApSAcK IDNot Available
Chemspider ID77128
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound85519
PDB IDNot Available
ChEBI ID87281
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB IDNot Available
Good Scents IDrw1047461
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.. .