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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
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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
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
Predicted Chromatographic Properties
Spectra
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.. .