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Showing metabocard for 3-(Methylthio)butanal (HMDB0041491)

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Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2012-09-12 03:10:54 UTC
Update Date2023-02-21 17:28:45 UTC
HMDB IDHMDB0041491
Secondary Accession Numbers
  • HMDB41491
Metabolite Identification
Common Name3-(Methylthio)butanal
Description3-(Methylthio)butanal belongs to the class of organic compounds known as alpha-hydrogen aldehydes. These are aldehydes with the general formula HC(H)(R)C(=O)H, where R is an organyl group. 3-(Methylthio)butanal is a buchu, chip, and green tasting compound. Based on a literature review very few articles have been published on 3-(Methylthio)butanal.
Structure
Data?1677000525
MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0041491 (3-(Methylthio)butanal)


  Mrv0541 05061312422D          

  7  6  0  0  0  0            999 V2000
    1.9520    1.9520    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
    1.2375    0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5230    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
   -0.1914    0.7145    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  1  1  0  0  0  0
  5  3  1  0  0  0  0
  6  4  2  0  0  0  0
  7  2  1  0  0  0  0
  7  5  1  0  0  0  0
M  END
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3D MOL for HMDB0041491 (3-(Methylthio)butanal)

HMDB0041491
     RDKit          3D
3-(Methylthio)butanal
 17 16  0  0  0  0  0  0  0  0999 V2000
   -2.7882    0.3525   -0.5427 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1333    0.5114   -1.1711 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.1349    0.3142    0.1192 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0496   -1.1347    0.6016 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5166    0.4274   -0.5486 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5945    0.2765    0.4472 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6367    1.0412    1.3797 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4232    1.1937   -0.9429 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8684    0.4100    0.5783 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3240   -0.5775   -0.8931 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0267    0.9616    0.9734 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3588   -1.7803   -0.2434 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9810   -1.3988    0.8532 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7731   -1.2885    1.4569 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5114    1.4617   -1.0153 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5878   -0.2730   -1.4006 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3280   -0.4973    0.3481 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
  6  7  2  0
  1  8  1  0
  1  9  1  0
  1 10  1  0
  3 11  1  0
  4 12  1  0
  4 13  1  0
  4 14  1  0
  5 15  1  0
  5 16  1  0
  6 17  1  0
M  END
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3D SDF for HMDB0041491 (3-(Methylthio)butanal)


  Mrv0541 05061312422D          

  7  6  0  0  0  0            999 V2000
    1.9520    1.9520    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
    1.2375    0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5230    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
   -0.1914    0.7145    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  1  1  0  0  0  0
  5  3  1  0  0  0  0
  6  4  2  0  0  0  0
  7  2  1  0  0  0  0
  7  5  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0041491

> <DATABASE_NAME>
hmdb

> <SMILES>
CSC(C)CC=O

> <INCHI_IDENTIFIER>
InChI=1S/C5H10OS/c1-5(7-2)3-4-6/h4-5H,3H2,1-2H3

> <INCHI_KEY>
NCBDFIPMWRKPDU-UHFFFAOYSA-N

> <FORMULA>
C5H10OS

> <MOLECULAR_WEIGHT>
118.197

> <EXACT_MASS>
118.045235632

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_AVERAGE_POLARIZABILITY>
12.867803727719917

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
3-(methylsulfanyl)butanal

> <ALOGPS_LOGP>
1.45

> <JCHEM_LOGP>
0.9889783899999999

> <ALOGPS_LOGS>
-1.48

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
14.731332493038927

> <JCHEM_PKA_STRONGEST_BASIC>
-6.968908207680957

> <JCHEM_POLAR_SURFACE_AREA>
17.07

> <JCHEM_REFRACTIVITY>
33.2675

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.92e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
3-(methylsulfanyl)butanal

> <JCHEM_VEBER_RULE>
1

$$$$
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3D-SDF for HMDB0041491 (3-(Methylthio)butanal)

HMDB0041491
     RDKit          3D
3-(Methylthio)butanal
 17 16  0  0  0  0  0  0  0  0999 V2000
   -2.7882    0.3525   -0.5427 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1333    0.5114   -1.1711 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.1349    0.3142    0.1192 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0496   -1.1347    0.6016 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5166    0.4274   -0.5486 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5945    0.2765    0.4472 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6367    1.0412    1.3797 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4232    1.1937   -0.9429 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8684    0.4100    0.5783 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3240   -0.5775   -0.8931 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0267    0.9616    0.9734 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3588   -1.7803   -0.2434 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9810   -1.3988    0.8532 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7731   -1.2885    1.4569 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5114    1.4617   -1.0153 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5878   -0.2730   -1.4006 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3280   -0.4973    0.3481 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
  6  7  2  0
  1  8  1  0
  1  9  1  0
  1 10  1  0
  3 11  1  0
  4 12  1  0
  4 13  1  0
  4 14  1  0
  5 15  1  0
  5 16  1  0
  6 17  1  0
M  END
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PDB for HMDB0041491 (3-(Methylthio)butanal)

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       3.644   3.644   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       2.310   1.334   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       0.976   2.104   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       3.644   2.104   0.000  0.00  0.00           C+0
HETATM    6  O   UNK     0      -0.357   1.334   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    5                                                            
CONECT    2    7                                                            
CONECT    3    4    5                                                       
CONECT    4    3    6                                                       
CONECT    5    1    3    7                                                  
CONECT    6    4                                                            
CONECT    7    2    5                                                       
MASTER        0    0    0    0    0    0    0    0    7    0   12    0
END
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3D PDB for HMDB0041491 (3-(Methylthio)butanal)

COMPND    HMDB0041491
HETATM    1  C1  UNL     1      -2.788   0.353  -0.543  1.00  0.00           C  
HETATM    2  S1  UNL     1      -1.133   0.511  -1.171  1.00  0.00           S  
HETATM    3  C2  UNL     1       0.135   0.314   0.119  1.00  0.00           C  
HETATM    4  C3  UNL     1       0.050  -1.135   0.602  1.00  0.00           C  
HETATM    5  C4  UNL     1       1.517   0.427  -0.549  1.00  0.00           C  
HETATM    6  C5  UNL     1       2.594   0.277   0.447  1.00  0.00           C  
HETATM    7  O1  UNL     1       2.637   1.041   1.380  1.00  0.00           O  
HETATM    8  H1  UNL     1      -3.423   1.194  -0.943  1.00  0.00           H  
HETATM    9  H2  UNL     1      -2.868   0.410   0.578  1.00  0.00           H  
HETATM   10  H3  UNL     1      -3.324  -0.578  -0.893  1.00  0.00           H  
HETATM   11  H4  UNL     1       0.027   0.962   0.973  1.00  0.00           H  
HETATM   12  H5  UNL     1       0.359  -1.780  -0.243  1.00  0.00           H  
HETATM   13  H6  UNL     1      -0.981  -1.399   0.853  1.00  0.00           H  
HETATM   14  H7  UNL     1       0.773  -1.288   1.457  1.00  0.00           H  
HETATM   15  H8  UNL     1       1.511   1.462  -1.015  1.00  0.00           H  
HETATM   16  H9  UNL     1       1.588  -0.273  -1.401  1.00  0.00           H  
HETATM   17  H10 UNL     1       3.328  -0.497   0.348  1.00  0.00           H  
CONECT    1    2    8    9   10
CONECT    2    3
CONECT    3    4    5   11
CONECT    4   12   13   14
CONECT    5    6   15   16
CONECT    6    7    7   17
END
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SMILES for HMDB0041491 (3-(Methylthio)butanal)

CSC(C)CC=O
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INCHI for HMDB0041491 (3-(Methylthio)butanal)

InChI=1S/C5H10OS/c1-5(7-2)3-4-6/h4-5H,3H2,1-2H3
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View in JSmolView NMR AssignmentsView Stereo Labels
Synonyms
ValueSource
FEMA 3374HMDB
3-(Methylsulphanyl)butanalGenerator
Chemical FormulaC5H10OS
Average Molecular Weight118.197
Monoisotopic Molecular Weight118.045235632
IUPAC Name3-(methylsulfanyl)butanal
Traditional Name3-(methylsulfanyl)butanal
CAS Registry Number16630-52-7
SMILES
CSC(C)CC=O
InChI Identifier
InChI=1S/C5H10OS/c1-5(7-2)3-4-6/h4-5H,3H2,1-2H3
InChI KeyNCBDFIPMWRKPDU-UHFFFAOYSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as alpha-hydrogen aldehydes. These are aldehydes with the general formula HC(H)(R)C(=O)H, where R is an organyl group.
KingdomOrganic compounds
Super ClassOrganic oxygen compounds
ClassOrganooxygen compounds
Sub ClassCarbonyl compounds
Direct ParentAlpha-hydrogen aldehydes
Alternative Parents
Substituents
  • Alpha-hydrogen aldehyde
  • Dialkylthioether
  • Sulfenyl compound
  • Thioether
  • Organic oxide
  • Hydrocarbon derivative
  • Organosulfur compound
  • Aliphatic acyclic compound
Molecular FrameworkAliphatic acyclic compounds
External DescriptorsNot Available
Ontology
Physiological effect
Organoleptic effect
Disposition
Biological locationSource
ProcessNot Available
Role
Industrial applicationBiological role
Physical Properties
StateNot Available
Experimental Molecular Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling Point63.00 to 65.00 °C. @ 10.00 mm HgThe Good Scents Company Information System
Water Solubility19940 mg/L @ 25 °C (est)The Good Scents Company Information System
LogP0.789 (est)The Good Scents Company Information System
Experimental Chromatographic PropertiesNot Available
Predicted Molecular Properties
PropertyValueSource
Water Solubility3.92 g/LALOGPS
logP1.45ALOGPS
logP0.99ChemAxon
logS-1.5ALOGPS
pKa (Strongest Acidic)14.73ChemAxon
pKa (Strongest Basic)-7ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count1ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area17.07 ŲChemAxon
Rotatable Bond Count3ChemAxon
Refractivity33.27 m³·mol⁻¹ChemAxon
Polarizability12.87 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]+124.09331661259
DarkChem[M-H]-119.41931661259
DeepCCS[M+H]+132.85230932474
DeepCCS[M-H]-130.55230932474
DeepCCS[M-2H]-166.51630932474
DeepCCS[M+Na]+141.00830932474
AllCCS[M+H]+127.332859911
AllCCS[M+H-H2O]+123.232859911
AllCCS[M+NH4]+131.132859911
AllCCS[M+Na]+132.232859911
AllCCS[M-H]-135.332859911
AllCCS[M+Na-2H]-139.232859911
AllCCS[M+HCOO]-143.532859911

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, 202212.0582 minutes33406817
Predicted by Siyang using ReTip algorithm on June 8, 20222.03 minutes32390414
AjsUoB = Accucore 150 Amide HILIC with 10mM Ammonium Formate, 0.1% Formic Acid38.6 seconds40023050
Fem_Long = Waters ACQUITY UPLC HSS T3 C18 with Water:MeOH and 0.1% Formic Acid1554.6 seconds40023050
Fem_Lipids = Ascentis Express C18 with (60:40 water:ACN):(90:10 IPA:ACN) and 10mM NH4COOH + 0.1% Formic Acid423.8 seconds40023050
Life_Old = Waters ACQUITY UPLC BEH C18 with Water:(20:80 acetone:ACN) and 0.1% Formic Acid156.7 seconds40023050
Life_New = RP Waters ACQUITY UPLC HSS T3 C18 with Water:(30:70 MeOH:ACN) and 0.1% Formic Acid285.8 seconds40023050
RIKEN = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid100.4 seconds40023050
Eawag_XBridgeC18 = XBridge C18 3.5u 2.1x50 mm with Water:MeOH and 0.1% Formic Acid435.1 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 Acid577.0 seconds40023050
HILIC_BDD_2 = Merck SeQuant ZIC-HILIC with ACN(0.1% formic acid):water(16 mM ammonium formate)150.2 seconds40023050
UniToyama_Atlantis = RP Waters Atlantis T3 (2.1 x 150 mm, 5 um) with ACN:Water and 0.1% Formic Acid924.8 seconds40023050
BDD_C18 = Hypersil Gold 1.9µm C18 with Water:ACN and 0.1% Formic Acid380.4 seconds40023050
UFZ_Phenomenex = Kinetex Core-Shell C18 2.6 um, 3.0 x 100 mm, Phenomenex with Water:MeOH and 0.1% Formic Acid1106.0 seconds40023050
SNU_RIKEN_POS = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid338.9 seconds40023050
RPMMFDA = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid290.8 seconds40023050
MTBLS87 = Merck SeQuant ZIC-pHILIC column with ACN:Water and :ammonium carbonate512.8 seconds40023050
KI_GIAR_zic_HILIC_pH2_7 = Merck SeQuant ZIC-HILIC with ACN:Water and 0.1% FA453.2 seconds40023050
Meister zic-pHILIC pH9.3 = Merck SeQuant ZIC-pHILIC column with ACN:Water 5mM NH4Ac pH9.3 and 5mM ammonium acetate in water77.9 seconds40023050

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
3-(Methylthio)butanalCSC(C)CC=O1432.0Standard polar33892256
3-(Methylthio)butanalCSC(C)CC=O889.5Standard non polar33892256
3-(Methylthio)butanalCSC(C)CC=O945.6Semi standard non polar33892256

Derivatized

Derivative Name / StructureSMILESKovats RI ValueColumn TypeReference
3-(Methylthio)butanal,1TMS,isomer #1CSC(C)C=CO[Si](C)(C)C1125.2Semi standard non polar33892256
3-(Methylthio)butanal,1TMS,isomer #1CSC(C)C=CO[Si](C)(C)C1073.6Standard non polar33892256
3-(Methylthio)butanal,1TBDMS,isomer #1CSC(C)C=CO[Si](C)(C)C(C)(C)C1365.8Semi standard non polar33892256
3-(Methylthio)butanal,1TBDMS,isomer #1CSC(C)C=CO[Si](C)(C)C(C)(C)C1309.7Standard non polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted GC-MSPredicted GC-MS Spectrum - 3-(Methylthio)butanal GC-MS (Non-derivatized) - 70eV, Positivesplash10-00ba-9100000000-42ffa1ffaf12461a5a722017-09-01Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 3-(Methylthio)butanal 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)butanal 10V, Positive-QTOFsplash10-014i-3900000000-17019a9e03f1c15a5ad22016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 3-(Methylthio)butanal 20V, Positive-QTOFsplash10-0gk9-9400000000-f37e3e9e34f516d641422016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 3-(Methylthio)butanal 40V, Positive-QTOFsplash10-022a-9000000000-05d557cec4b8774f50852016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 3-(Methylthio)butanal 10V, Negative-QTOFsplash10-014i-9700000000-54c30404d8bbc3f4e2212016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 3-(Methylthio)butanal 20V, Negative-QTOFsplash10-014j-9100000000-94726789965e07b303262016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 3-(Methylthio)butanal 40V, Negative-QTOFsplash10-0002-9000000000-a6ab4cf806fb31990c932016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 3-(Methylthio)butanal 10V, Negative-QTOFsplash10-0002-9100000000-953be6cb0dd8eac88bf62021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 3-(Methylthio)butanal 20V, Negative-QTOFsplash10-0002-9000000000-e1d92d2a30bee517d7542021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 3-(Methylthio)butanal 40V, Negative-QTOFsplash10-0002-9000000000-e1d92d2a30bee517d7542021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 3-(Methylthio)butanal 10V, Positive-QTOFsplash10-0fb9-9600000000-6274b55c84a206b072a82021-09-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 3-(Methylthio)butanal 20V, Positive-QTOFsplash10-052f-9000000000-87de9b1de91e5858d9582021-09-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 3-(Methylthio)butanal 40V, Positive-QTOFsplash10-0002-9000000000-45fa8b043a24bbbae3cf2021-09-23Wishart LabView Spectrum

NMR Spectra

Spectrum TypeDescriptionDeposition DateSourceView
Predicted 1D NMR13C NMR Spectrum (1D, 100 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 100 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 1000 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 1000 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 200 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 200 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 300 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 300 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 400 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 400 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 500 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 500 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 600 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 600 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 700 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 700 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 800 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 800 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 900 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 900 MHz, D2O, predicted)2021-09-24Wishart 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 IDFDB021461
KNApSAcK IDNot Available
Chemspider ID55717
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound61845
PDB IDNot Available
ChEBI IDNot Available
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB IDNot Available
Good Scents IDrw1036011
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.. .