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Showing metabocard for 3-Hexenal (HMDB0031497)

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Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2012-09-11 17:43:40 UTC
Update Date2022-03-07 02:53:00 UTC
HMDB IDHMDB0031497
Secondary Accession Numbers
  • HMDB31497
Metabolite Identification
Common Name3-Hexenal
Description3-Hexenal belongs to the class of organic compounds known as medium-chain aldehydes. These are an aldehyde with a chain length containing between 6 and 12 carbon atoms. 3-Hexenal is an apple, green, and leafy tasting compound. 3-Hexenal is a primary metabolite. Primary metabolites are metabolically or physiologically essential metabolites. They are directly involved in an organism’s growth, development or reproduction. Based on a literature review very few articles have been published on 3-Hexenal.
Structure
Data?1563862133
MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0031497 (3-Hexenal)

  Mrv0541 02241216592D          

  7  6  0  0  0  0            999 V2000
   -0.3299    0.8254    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3299    1.2383    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0731    0.8254    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0516    1.2251    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7586    0.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4803    1.1997    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7841    1.2438    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  3  0  0  0
  2  3  1  0  0  0  0
  1  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  3  7  1  0  0  0  0
M  END
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3D MOL for HMDB0031497 (3-Hexenal)

HMDB0031497
     RDKit          3D
3-Hexenal
 17 16  0  0  0  0  0  0  0  0999 V2000
    2.4828    0.8688    0.3939 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7742   -0.3355   -0.1460 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4113   -0.5101    0.4197 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6842   -0.4974   -0.3099 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0507   -0.6668    0.2082 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8818    0.5225   -0.0701 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5141    1.6248    0.2597 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9045    1.3688    1.1910 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7996    1.5897   -0.4165 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4529    0.5269    0.8499 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3356   -1.2965    0.0459 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6441   -0.2155   -1.2554 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3201   -0.6522    1.4884 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5640   -0.3458   -1.3827 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5428   -1.5900   -0.1855 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0426   -0.8123    1.3174 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8449    0.4205   -0.5786 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  3
  4  5  1  0
  5  6  1  0
  6  7  2  0
  1  8  1  0
  1  9  1  0
  1 10  1  0
  2 11  1  0
  2 12  1  0
  3 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 HMDB0031497 (3-Hexenal)

  Mrv0541 02241216592D          

  7  6  0  0  0  0            999 V2000
   -0.3299    0.8254    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3299    1.2383    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0731    0.8254    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0516    1.2251    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7586    0.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4803    1.1997    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7841    1.2438    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  3  0  0  0
  2  3  1  0  0  0  0
  1  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  3  7  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0031497

> <DATABASE_NAME>
hmdb

> <SMILES>
CCC=CCC=O

> <INCHI_IDENTIFIER>
InChI=1S/C6H10O/c1-2-3-4-5-6-7/h3-4,6H,2,5H2,1H3

> <INCHI_KEY>
GXANMBISFKBPEX-UHFFFAOYSA-N

> <FORMULA>
C6H10O

> <MOLECULAR_WEIGHT>
98.143

> <EXACT_MASS>
98.073164942

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_AVERAGE_POLARIZABILITY>
11.562347102683669

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
hex-3-enal

> <ALOGPS_LOGP>
1.61

> <JCHEM_LOGP>
1.2903582186666664

> <ALOGPS_LOGS>
-1.34

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
16.164264196820685

> <JCHEM_PKA_STRONGEST_BASIC>
-7.03601977213107

> <JCHEM_POLAR_SURFACE_AREA>
17.07

> <JCHEM_REFRACTIVITY>
31.2648

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.44e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
3-hexenal

> <JCHEM_VEBER_RULE>
1

$$$$
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3D-SDF for HMDB0031497 (3-Hexenal)

HMDB0031497
     RDKit          3D
3-Hexenal
 17 16  0  0  0  0  0  0  0  0999 V2000
    2.4828    0.8688    0.3939 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7742   -0.3355   -0.1460 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4113   -0.5101    0.4197 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6842   -0.4974   -0.3099 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0507   -0.6668    0.2082 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8818    0.5225   -0.0701 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5141    1.6248    0.2597 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9045    1.3688    1.1910 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7996    1.5897   -0.4165 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4529    0.5269    0.8499 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3356   -1.2965    0.0459 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6441   -0.2155   -1.2554 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3201   -0.6522    1.4884 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5640   -0.3458   -1.3827 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5428   -1.5900   -0.1855 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0426   -0.8123    1.3174 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8449    0.4205   -0.5786 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  3
  4  5  1  0
  5  6  1  0
  6  7  2  0
  1  8  1  0
  1  9  1  0
  1 10  1  0
  2 11  1  0
  2 12  1  0
  3 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 HMDB0031497 (3-Hexenal)

HEADER    PROTEIN                                 24-FEB-12   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   24-FEB-12         0                                  
HETATM    1  C   UNK     0      -0.616   1.541   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       0.616   2.311   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       2.003   1.541   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -1.963   2.287   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -3.283   1.493   0.000  0.00  0.00           C+0
HETATM    6  O   UNK     0      -4.630   2.239   0.000  0.00  0.00           O+0
HETATM    7  C   UNK     0       3.330   2.322   0.000  0.00  0.00           C+0
CONECT    1    2    4                                                       
CONECT    2    1    3                                                       
CONECT    3    2    7                                                       
CONECT    4    1    5                                                       
CONECT    5    4    6                                                       
CONECT    6    5                                                            
CONECT    7    3                                                            
MASTER        0    0    0    0    0    0    0    0    7    0   12    0
END
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3D PDB for HMDB0031497 (3-Hexenal)

COMPND    HMDB0031497
HETATM    1  C1  UNL     1       2.483   0.869   0.394  1.00  0.00           C  
HETATM    2  C2  UNL     1       1.774  -0.336  -0.146  1.00  0.00           C  
HETATM    3  C3  UNL     1       0.411  -0.510   0.420  1.00  0.00           C  
HETATM    4  C4  UNL     1      -0.684  -0.497  -0.310  1.00  0.00           C  
HETATM    5  C5  UNL     1      -2.051  -0.667   0.208  1.00  0.00           C  
HETATM    6  C6  UNL     1      -2.882   0.523  -0.070  1.00  0.00           C  
HETATM    7  O1  UNL     1      -2.514   1.625   0.260  1.00  0.00           O  
HETATM    8  H1  UNL     1       1.904   1.369   1.191  1.00  0.00           H  
HETATM    9  H2  UNL     1       2.800   1.590  -0.416  1.00  0.00           H  
HETATM   10  H3  UNL     1       3.453   0.527   0.850  1.00  0.00           H  
HETATM   11  H4  UNL     1       2.336  -1.296   0.046  1.00  0.00           H  
HETATM   12  H5  UNL     1       1.644  -0.216  -1.255  1.00  0.00           H  
HETATM   13  H6  UNL     1       0.320  -0.652   1.488  1.00  0.00           H  
HETATM   14  H7  UNL     1      -0.564  -0.346  -1.383  1.00  0.00           H  
HETATM   15  H8  UNL     1      -2.543  -1.590  -0.186  1.00  0.00           H  
HETATM   16  H9  UNL     1      -2.043  -0.812   1.317  1.00  0.00           H  
HETATM   17  H10 UNL     1      -3.845   0.421  -0.579  1.00  0.00           H  
CONECT    1    2    8    9   10
CONECT    2    3   11   12
CONECT    3    4    4   13
CONECT    4    5   14
CONECT    5    6   15   16
CONECT    6    7    7   17
END
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SMILES for HMDB0031497 (3-Hexenal)

CCC=CCC=O
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INCHI for HMDB0031497 (3-Hexenal)

InChI=1S/C6H10O/c1-2-3-4-5-6-7/h3-4,6H,2,5H2,1H3
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View in JSmolView NMR AssignmentsView Stereo Labels
Synonyms
ValueSource
FEMA 3923HMDB
Hex-3-enalHMDB
Chemical FormulaC6H10O
Average Molecular Weight98.143
Monoisotopic Molecular Weight98.073164942
IUPAC Namehex-3-enal
Traditional Name3-hexenal
CAS Registry Number4440-65-7
SMILES
CCC=CCC=O
InChI Identifier
InChI=1S/C6H10O/c1-2-3-4-5-6-7/h3-4,6H,2,5H2,1H3
InChI KeyGXANMBISFKBPEX-UHFFFAOYSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as medium-chain aldehydes. These are an aldehyde with a chain length containing between 6 and 12 carbon atoms.
KingdomOrganic compounds
Super ClassOrganic oxygen compounds
ClassOrganooxygen compounds
Sub ClassCarbonyl compounds
Direct ParentMedium-chain aldehydes
Alternative Parents
Substituents
  • Medium-chain aldehyde
  • Alpha-hydrogen aldehyde
  • Organic oxide
  • Hydrocarbon derivative
  • 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
StateSolid
Experimental Molecular Properties
PropertyValueReference
Melting Point126 °CNot Available
Boiling Point57.00 °C. @ 28.00 mm HgThe Good Scents Company Information System
Water Solubility5261 mg/L @ 25 °C (est)The Good Scents Company Information System
LogP1.432 (est)The Good Scents Company Information System
Experimental Chromatographic PropertiesNot Available
Predicted Molecular Properties
Predicted Chromatographic Properties
Spectra
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 IDFDB008083
KNApSAcK IDC00000352
Chemspider ID21737
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkCis-3-Hexenal
METLIN IDNot Available
PubChem Compound643139
PDB IDNot Available
ChEBI ID20030
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB IDNot Available
Good Scents IDrw1051871
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.. .