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Showing metabocard for Tiglic aldehyde (HMDB0031512)

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Record Information
Version5.0
StatusDetected but not Quantified
Creation Date2012-09-11 17:43:45 UTC
Update Date2023-02-21 17:20:43 UTC
HMDB IDHMDB0031512
Secondary Accession Numbers
  • HMDB31512
Metabolite Identification
Common NameTiglic aldehyde
DescriptionTiglic aldehyde is found in animal foods. Tiglic aldehyde is isolated from chives (Allium schoenoprasum). Also present in onion, tomato, cheeses, Scotch, spearmint oil, tangerine peel oil, cooked chicken and other foods. Tiglic aldehyde is a flavour ingredient trans-2-Methyl-2-butenal is an organic compound with the formula CH3CH=C(CH3)CHO. This colorless liquid is a building block in organic synthesis. It is an , -unsaturated aldehyde related to the better known crotonaldehyde
Structure
Data?1677000043
MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0031512 (Tiglic aldehyde)


  Mrv0541 05061305582D          

  6  5  0  0  0  0            999 V2000
    1.2375   -0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4125    0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8250    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4125   -0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.4289    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  3  1  1  0  0  0  0
  5  2  1  0  0  0  0
  5  3  2  0  0  0  0
  5  4  1  0  0  0  0
  6  4  2  0  0  0  0
M  END
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3D MOL for HMDB0031512 (Tiglic aldehyde)

HMDB0031512
     RDKit          3D
Tiglic aldehyde
 14 13  0  0  0  0  0  0  0  0999 V2000
   -1.9136   -0.1797    0.0517 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5531   -0.7336    0.1575 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4985    0.0627   -0.0161 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8620   -0.5572    0.1034 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3064    1.4619   -0.3064 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2830    2.2192   -0.4713 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1354    0.5567    0.8508 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6553   -1.0218    0.1369 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1048    0.2971   -0.9291 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3851   -1.7629    0.3708 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0613   -1.1215   -0.8301 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8147   -1.3017    0.9319 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6004    0.2113    0.3344 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6790    1.8693   -0.3843 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  3  5  1  0
  5  6  2  0
  1  7  1  0
  1  8  1  0
  1  9  1  0
  2 10  1  0
  4 11  1  0
  4 12  1  0
  4 13  1  0
  5 14  1  0
M  END
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3D SDF for HMDB0031512 (Tiglic aldehyde)


  Mrv0541 05061305582D          

  6  5  0  0  0  0            999 V2000
    1.2375   -0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4125    0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8250    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4125   -0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.4289    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  3  1  1  0  0  0  0
  5  2  1  0  0  0  0
  5  3  2  0  0  0  0
  5  4  1  0  0  0  0
  6  4  2  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0031512

> <DATABASE_NAME>
hmdb

> <SMILES>
C\C=C(\C)C=O

> <INCHI_IDENTIFIER>
InChI=1S/C5H8O/c1-3-5(2)4-6/h3-4H,1-2H3/b5-3-

> <INCHI_KEY>
ACWQBUSCFPJUPN-HYXAFXHYSA-N

> <FORMULA>
C5H8O

> <MOLECULAR_WEIGHT>
84.1164

> <EXACT_MASS>
84.057514878

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_AVERAGE_POLARIZABILITY>
9.490325892730096

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2Z)-2-methylbut-2-enal

> <ALOGPS_LOGP>
0.93

> <JCHEM_LOGP>
1.1565165243333333

> <ALOGPS_LOGS>
-0.32

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-4.030678207334185

> <JCHEM_POLAR_SURFACE_AREA>
17.07

> <JCHEM_REFRACTIVITY>
26.3966

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.06e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2Z)-2-methylbut-2-enal

> <JCHEM_VEBER_RULE>
1

$$$$
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3D-SDF for HMDB0031512 (Tiglic aldehyde)

HMDB0031512
     RDKit          3D
Tiglic aldehyde
 14 13  0  0  0  0  0  0  0  0999 V2000
   -1.9136   -0.1797    0.0517 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5531   -0.7336    0.1575 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4985    0.0627   -0.0161 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8620   -0.5572    0.1034 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3064    1.4619   -0.3064 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2830    2.2192   -0.4713 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1354    0.5567    0.8508 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6553   -1.0218    0.1369 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1048    0.2971   -0.9291 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3851   -1.7629    0.3708 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0613   -1.1215   -0.8301 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8147   -1.3017    0.9319 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6004    0.2113    0.3344 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6790    1.8693   -0.3843 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  3  5  1  0
  5  6  2  0
  1  7  1  0
  1  8  1  0
  1  9  1  0
  2 10  1  0
  4 11  1  0
  4 12  1  0
  4 13  1  0
  5 14  1  0
M  END
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PDB for HMDB0031512 (Tiglic aldehyde)

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       2.310  -1.334   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -0.770   1.334   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       1.540   0.000   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -0.770  -1.334   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM    6  O   UNK     0       0.000  -2.667   0.000  0.00  0.00           O+0
CONECT    1    3                                                            
CONECT    2    5                                                            
CONECT    3    1    5                                                       
CONECT    4    5    6                                                       
CONECT    5    2    3    4                                                  
CONECT    6    4                                                            
MASTER        0    0    0    0    0    0    0    0    6    0   10    0
END
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3D PDB for HMDB0031512 (Tiglic aldehyde)

COMPND    HMDB0031512
HETATM    1  C1  UNL     1      -1.914  -0.180   0.052  1.00  0.00           C  
HETATM    2  C2  UNL     1      -0.553  -0.734   0.157  1.00  0.00           C  
HETATM    3  C3  UNL     1       0.498   0.063  -0.016  1.00  0.00           C  
HETATM    4  C4  UNL     1       1.862  -0.557   0.103  1.00  0.00           C  
HETATM    5  C5  UNL     1       0.306   1.462  -0.306  1.00  0.00           C  
HETATM    6  O1  UNL     1       1.283   2.219  -0.471  1.00  0.00           O  
HETATM    7  H1  UNL     1      -2.135   0.557   0.851  1.00  0.00           H  
HETATM    8  H2  UNL     1      -2.655  -1.022   0.137  1.00  0.00           H  
HETATM    9  H3  UNL     1      -2.105   0.297  -0.929  1.00  0.00           H  
HETATM   10  H4  UNL     1      -0.385  -1.763   0.371  1.00  0.00           H  
HETATM   11  H5  UNL     1       2.061  -1.121  -0.830  1.00  0.00           H  
HETATM   12  H6  UNL     1       1.815  -1.302   0.932  1.00  0.00           H  
HETATM   13  H7  UNL     1       2.600   0.211   0.334  1.00  0.00           H  
HETATM   14  H8  UNL     1      -0.679   1.869  -0.384  1.00  0.00           H  
CONECT    1    2    7    8    9
CONECT    2    3    3   10
CONECT    3    4    5
CONECT    4   11   12   13
CONECT    5    6    6   14
END
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SMILES for HMDB0031512 (Tiglic aldehyde)

C\C=C(\C)C=O
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INCHI for HMDB0031512 (Tiglic aldehyde)

InChI=1S/C5H8O/c1-3-5(2)4-6/h3-4H,1-2H3/b5-3-
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View in JSmolView NMR AssignmentsView Stereo Labels
Synonyms
ValueSource
(2E)-2-Methyl-2-butenalHMDB
(e)-2-Methyl-2-butenalHMDB, MeSH
(e)-2-Methylbut-2-en-1-alHMDB
(e)-2-Methylbut-2-enalHMDB
(e)-2-MethylcrotonaldehydeHMDB
2-Methyl-(2E)-2-butenalHMDB
2-Methyl-(e)-2-butenalHMDB
2-Methyl-(e)-crotonaldehydeHMDB
2-Methyl-2(e)-butenalHMDB
2-Methyl-2-butenalHMDB, MeSH
2-Methyl-2-butenal, (e)HMDB
2-Methyl-2-butenal, transHMDB
2-Methyl-crotonaldehydeHMDB
2-Methylbut-(e)-2-enalHMDB
CH3CH=C(CH3)choHMDB
Crotonaldehyde, 2-methyl-, (e)- (8ci)HMDB
e-2-Methyl-2-butenalHMDB
FEMA 3407HMDB
TiglaldehydeHMDB
Tiglaldehyde (2-methyl-2-butenal)HMDB
Tiglic acid aldehydeHMDB
TiglinaldehydeHMDB
trans-2,3-DimethylacroleinHMDB
trans-2-Methyl-2-butenalHMDB
trans-2-MethylcrotonaldehydeHMDB
trans-TigaldehydeHMDB
trans-TiglaldehydeHMDB
2-Methylbut-2-enalMeSH
Chemical FormulaC5H8O
Average Molecular Weight84.1164
Monoisotopic Molecular Weight84.057514878
IUPAC Name(2Z)-2-methylbut-2-enal
Traditional Name(2Z)-2-methylbut-2-enal
CAS Registry Number497-03-0
SMILES
C\C=C(\C)C=O
InChI Identifier
InChI=1S/C5H8O/c1-3-5(2)4-6/h3-4H,1-2H3/b5-3-
InChI KeyACWQBUSCFPJUPN-HYXAFXHYSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as enals. These are an alpha,beta-unsaturated aldehyde of general formula RC=C-CH=O in which the aldehydic C=O function is conjugated to a C=C triple bond at the alpha,beta position.
KingdomOrganic compounds
Super ClassOrganic oxygen compounds
ClassOrganooxygen compounds
Sub ClassCarbonyl compounds
Direct ParentEnals
Alternative Parents
Substituents
  • Enal
  • Organic oxide
  • Hydrocarbon derivative
  • Short-chain aldehyde
  • Aldehyde
  • 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 roleIndustrial application
Physical Properties
StateNot Available
Experimental Molecular Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling Point117.00 to 118.00 °C. @ 760.00 mm HgThe Good Scents Company Information System
Water Solubility25 mg/mLNot Available
LogP1.065 (est)The Good Scents Company Information System
Experimental Chromatographic PropertiesNot Available
Predicted Molecular Properties
PropertyValueSource
Water Solubility40.6 g/LALOGPS
logP0.93ALOGPS
logP1.16ChemAxon
logS-0.32ALOGPS
pKa (Strongest Basic)-4ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count1ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area17.07 ŲChemAxon
Rotatable Bond Count1ChemAxon
Refractivity26.4 m³·mol⁻¹ChemAxon
Polarizability9.49 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]+118.55631661259
DarkChem[M-H]-112.54331661259
DeepCCS[M+H]+121.77430932474
DeepCCS[M-H]-119.87830932474
DeepCCS[M-2H]-155.36730932474
DeepCCS[M+Na]+129.90730932474
AllCCS[M+H]+121.432859911
AllCCS[M+H-H2O]+116.932859911
AllCCS[M+NH4]+125.632859911
AllCCS[M+Na]+126.832859911
AllCCS[M-H]-125.432859911
AllCCS[M+Na-2H]-130.132859911
AllCCS[M+HCOO]-135.232859911

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, 2022.3.48 minutes32390414
Predicted by Siyang on May 30, 202210.2686 minutes33406817
Predicted by Siyang using ReTip algorithm on June 8, 20223.07 minutes32390414
Fem_Long = Waters ACQUITY UPLC HSS T3 C18 with Water:MeOH and 0.1% Formic Acid1308.4 seconds40023050
Fem_Lipids = Ascentis Express C18 with (60:40 water:ACN):(90:10 IPA:ACN) and 10mM NH4COOH + 0.1% Formic Acid370.3 seconds40023050
Life_Old = Waters ACQUITY UPLC BEH C18 with Water:(20:80 acetone:ACN) and 0.1% Formic Acid131.1 seconds40023050
Life_New = RP Waters ACQUITY UPLC HSS T3 C18 with Water:(30:70 MeOH:ACN) and 0.1% Formic Acid246.9 seconds40023050
RIKEN = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid57.6 seconds40023050
Eawag_XBridgeC18 = XBridge C18 3.5u 2.1x50 mm with Water:MeOH and 0.1% Formic Acid343.6 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 Acid378.7 seconds40023050
HILIC_BDD_2 = Merck SeQuant ZIC-HILIC with ACN(0.1% formic acid):water(16 mM ammonium formate)105.4 seconds40023050
UniToyama_Atlantis = RP Waters Atlantis T3 (2.1 x 150 mm, 5 um) with ACN:Water and 0.1% Formic Acid748.5 seconds40023050
BDD_C18 = Hypersil Gold 1.9µm C18 with Water:ACN and 0.1% Formic Acid312.4 seconds40023050
UFZ_Phenomenex = Kinetex Core-Shell C18 2.6 um, 3.0 x 100 mm, Phenomenex with Water:MeOH and 0.1% Formic Acid827.1 seconds40023050
SNU_RIKEN_POS = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid266.8 seconds40023050
RPMMFDA = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid267.9 seconds40023050
MTBLS87 = Merck SeQuant ZIC-pHILIC column with ACN:Water and :ammonium carbonate463.9 seconds40023050
KI_GIAR_zic_HILIC_pH2_7 = Merck SeQuant ZIC-HILIC with ACN:Water and 0.1% FA341.4 seconds40023050
Meister zic-pHILIC pH9.3 = Merck SeQuant ZIC-pHILIC column with ACN:Water 5mM NH4Ac pH9.3 and 5mM ammonium acetate in water91.4 seconds40023050

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
Tiglic aldehydeC\C=C(\C)C=O1070.0Standard polar33892256
Tiglic aldehydeC\C=C(\C)C=O708.7Standard non polar33892256
Tiglic aldehydeC\C=C(\C)C=O739.0Semi standard non polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted GC-MSPredicted GC-MS Spectrum - Tiglic aldehyde GC-MS (Non-derivatized) - 70eV, Positivesplash10-05q9-9000000000-c55d49861ee6b1113cf92017-09-01Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Tiglic aldehyde GC-MS (Non-derivatized) - 70eV, PositiveNot Available2021-10-12Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Tiglic aldehyde 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 - Tiglic aldehyde 10V, Positive-QTOFsplash10-000i-9000000000-1e63e408fa4731465f7d2017-09-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Tiglic aldehyde 20V, Positive-QTOFsplash10-000i-9000000000-840489df070350dbd21a2017-09-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Tiglic aldehyde 40V, Positive-QTOFsplash10-0pb9-9000000000-967f72345ff4e63b646f2017-09-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Tiglic aldehyde 10V, Negative-QTOFsplash10-001i-9000000000-07023e058e96a5079eca2017-09-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Tiglic aldehyde 20V, Negative-QTOFsplash10-0a59-9000000000-8c33b9aae6f9f2e3d24a2017-09-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Tiglic aldehyde 40V, Negative-QTOFsplash10-0a4i-9000000000-073297c5c61a3fcdc6fe2017-09-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Tiglic aldehyde 10V, Positive-QTOFsplash10-00kr-9000000000-27b60b169c7619ca20712021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Tiglic aldehyde 20V, Positive-QTOFsplash10-0aou-9000000000-7c06bdab5a64b26afeb32021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Tiglic aldehyde 40V, Positive-QTOFsplash10-052u-9000000000-9c99b9d9eaf8c956daec2021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Tiglic aldehyde 10V, Negative-QTOFsplash10-001i-9000000000-1fe8bbf8f6ab17ae0b2b2021-09-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Tiglic aldehyde 20V, Negative-QTOFsplash10-0f89-9000000000-a76c812630dace8290642021-09-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Tiglic aldehyde 40V, Negative-QTOFsplash10-014i-9000000000-2f7bb8956d818712b8762021-09-23Wishart 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
  • Membrane
Biospecimen Locations
  • Feces
  • Saliva
Tissue LocationsNot Available
Pathways
Normal Concentrations
BiospecimenStatusValueAgeSexConditionReferenceDetails
FecesDetected but not QuantifiedNot QuantifiedAdult (>18 years old)Both
Normal		 details
SalivaDetected but not QuantifiedNot QuantifiedAdult (>18 years old)Not SpecifiedNormal details
Abnormal Concentrations
BiospecimenStatusValueAgeSexConditionReferenceDetails
FecesDetected but not QuantifiedNot QuantifiedAdult (>18 years old)Both
Campylobacter jejuni infection		 details
FecesDetected but not QuantifiedNot QuantifiedAdult (>18 years old)Both
Clostridium difficile infection		 details
Associated Disorders and Diseases
Disease ReferencesNone
Associated OMIM IDsNone
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FooDB IDFDB008105
KNApSAcK IDC00058120
Chemspider ID4784283
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkTrans-2-Methyl-2-butenal
METLIN IDNot Available
PubChem Compound6028462
PDB IDNot Available
ChEBI ID88419
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB IDNot Available
Good Scents IDrw1551461
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.. .