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Showing metabocard for 2-Octenal (HMDB0030961)

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Record Information
Version5.0
StatusDetected and Quantified
Creation Date2012-09-11 17:40:04 UTC
Update Date2023-02-21 17:19:48 UTC
HMDB IDHMDB0030961
Secondary Accession Numbers
  • HMDB30961
Metabolite Identification
Common Name2-Octenal
Description2-Octenal 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. 2-Octenal is a fatty and green tasting compound. 2-Octenal has been detected, but not quantified in, a few different foods, such as asparagus (Asparagus officinalis), cabbages (Brassica oleracea var. capitata), and cauliflowers (Brassica oleracea var. botrytis). This could make 2-octenal a potential biomarker for the consumption of these foods. Based on a literature review very few articles have been published on 2-Octenal.
Structure
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MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0030961 (2-Octenal)

  Mrv1652303202019002D          

  9  8  0  0  0  0            999 V2000
   -0.1914   -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
    1.2375   -0.7145    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
    2.6664   -0.7145    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
    4.0954   -0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0954    0.1105    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8099    0.5230    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  3  2  1  0  0  0  0
  4  3  1  0  0  0  0
  5  4  1  0  0  0  0
  6  5  1  0  0  0  0
  7  6  2  0  0  0  0
  8  7  1  0  0  0  0
  9  8  2  0  0  0  0
M  END
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3D MOL for HMDB0030961 (2-Octenal)

HMDB0030961
     RDKit          3D
2-Octenal
 23 22  0  0  0  0  0  0  0  0999 V2000
   -3.2077   -0.5934    0.3143 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9607    0.2444    0.6282 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2076    0.5413   -0.6529 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0197    1.3692   -0.3976 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0045    0.6714    0.5417 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3949   -0.5916   -0.0868 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6343   -0.8622   -0.3942 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7184    0.0412   -0.1488 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8886   -0.3030   -0.4781 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8951   -1.6062    0.0335 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7270   -0.1515   -0.5506 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8116   -0.5819    1.2445 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3186   -0.3906    1.2707 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3036    1.1723    1.1264 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9300    1.0864   -1.3207 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9421   -0.3754   -1.1897 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2310    2.3846   -0.0081 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5048    1.5420   -1.3797 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8106    1.3497    0.8086 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4902    0.4471    1.5240 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6113   -1.3484   -0.3100 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8327   -1.8542   -0.8714 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6249    0.9995    0.2967 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  2  0
  7  8  1  0
  8  9  2  0
  1 10  1  0
  1 11  1  0
  1 12  1  0
  2 13  1  0
  2 14  1  0
  3 15  1  0
  3 16  1  0
  4 17  1  0
  4 18  1  0
  5 19  1  0
  5 20  1  0
  6 21  1  0
  7 22  1  0
  8 23  1  0
M  END
Download

3D SDF for HMDB0030961 (2-Octenal)

  Mrv1652303202019002D          

  9  8  0  0  0  0            999 V2000
   -0.1914   -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
    1.2375   -0.7145    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
    2.6664   -0.7145    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
    4.0954   -0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0954    0.1105    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8099    0.5230    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  3  2  1  0  0  0  0
  4  3  1  0  0  0  0
  5  4  1  0  0  0  0
  6  5  1  0  0  0  0
  7  6  2  0  0  0  0
  8  7  1  0  0  0  0
  9  8  2  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0030961

> <DATABASE_NAME>
hmdb

> <SMILES>
CCCCC\C=C/C=O

> <INCHI_IDENTIFIER>
InChI=1S/C8H14O/c1-2-3-4-5-6-7-8-9/h6-8H,2-5H2,1H3/b7-6-

> <INCHI_KEY>
LVBXEMGDVWVTGY-SREVYHEPSA-N

> <FORMULA>
C8H14O

> <MOLECULAR_WEIGHT>
126.1962

> <EXACT_MASS>
126.10446507

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_ATOM_COUNT>
23

> <JCHEM_AVERAGE_POLARIZABILITY>
15.417033150089637

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

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

> <ALOGPS_LOGP>
2.92

> <JCHEM_LOGP>
2.539240695

> <ALOGPS_LOGS>
-2.55

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-4.203791739384459

> <JCHEM_POLAR_SURFACE_AREA>
17.07

> <JCHEM_REFRACTIVITY>
40.44349999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.57e-01 g/l

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

> <JCHEM_VEBER_RULE>
1

$$$$
Download

3D-SDF for HMDB0030961 (2-Octenal)

HMDB0030961
     RDKit          3D
2-Octenal
 23 22  0  0  0  0  0  0  0  0999 V2000
   -3.2077   -0.5934    0.3143 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9607    0.2444    0.6282 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2076    0.5413   -0.6529 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0197    1.3692   -0.3976 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0045    0.6714    0.5417 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3949   -0.5916   -0.0868 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6343   -0.8622   -0.3942 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7184    0.0412   -0.1488 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8886   -0.3030   -0.4781 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8951   -1.6062    0.0335 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7270   -0.1515   -0.5506 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8116   -0.5819    1.2445 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3186   -0.3906    1.2707 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3036    1.1723    1.1264 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9300    1.0864   -1.3207 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9421   -0.3754   -1.1897 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2310    2.3846   -0.0081 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5048    1.5420   -1.3797 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8106    1.3497    0.8086 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4902    0.4471    1.5240 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6113   -1.3484   -0.3100 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8327   -1.8542   -0.8714 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6249    0.9995    0.2967 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  2  0
  7  8  1  0
  8  9  2  0
  1 10  1  0
  1 11  1  0
  1 12  1  0
  2 13  1  0
  2 14  1  0
  3 15  1  0
  3 16  1  0
  4 17  1  0
  4 18  1  0
  5 19  1  0
  5 20  1  0
  6 21  1  0
  7 22  1  0
  8 23  1  0
M  END
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PDB for HMDB0030961 (2-Octenal)

HEADER    PROTEIN                                 20-MAR-20   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   20-MAR-20         0                                  
HETATM    1  C   UNK     0      -0.357  -1.334   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       0.976  -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       3.644  -2.104   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       4.977  -1.334   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       6.311  -2.104   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       7.645  -1.334   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       7.645   0.206   0.000  0.00  0.00           C+0
HETATM    9  O   UNK     0       8.978   0.976   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4                                                       
CONECT    4    3    5                                                       
CONECT    5    4    6                                                       
CONECT    6    5    7                                                       
CONECT    7    6    8                                                       
CONECT    8    7    9                                                       
CONECT    9    8                                                            
MASTER        0    0    0    0    0    0    0    0    9    0   16    0
END
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3D PDB for HMDB0030961 (2-Octenal)

COMPND    HMDB0030961
HETATM    1  C1  UNL     1      -3.208  -0.593   0.314  1.00  0.00           C  
HETATM    2  C2  UNL     1      -1.961   0.244   0.628  1.00  0.00           C  
HETATM    3  C3  UNL     1      -1.208   0.541  -0.653  1.00  0.00           C  
HETATM    4  C4  UNL     1       0.020   1.369  -0.398  1.00  0.00           C  
HETATM    5  C5  UNL     1       1.004   0.671   0.542  1.00  0.00           C  
HETATM    6  C6  UNL     1       1.395  -0.592  -0.087  1.00  0.00           C  
HETATM    7  C7  UNL     1       2.634  -0.862  -0.394  1.00  0.00           C  
HETATM    8  C8  UNL     1       3.718   0.041  -0.149  1.00  0.00           C  
HETATM    9  O1  UNL     1       4.889  -0.303  -0.478  1.00  0.00           O  
HETATM   10  H1  UNL     1      -2.895  -1.606   0.034  1.00  0.00           H  
HETATM   11  H2  UNL     1      -3.727  -0.152  -0.551  1.00  0.00           H  
HETATM   12  H3  UNL     1      -3.812  -0.582   1.244  1.00  0.00           H  
HETATM   13  H4  UNL     1      -1.319  -0.391   1.271  1.00  0.00           H  
HETATM   14  H5  UNL     1      -2.304   1.172   1.126  1.00  0.00           H  
HETATM   15  H6  UNL     1      -1.930   1.086  -1.321  1.00  0.00           H  
HETATM   16  H7  UNL     1      -0.942  -0.375  -1.190  1.00  0.00           H  
HETATM   17  H8  UNL     1      -0.231   2.385  -0.008  1.00  0.00           H  
HETATM   18  H9  UNL     1       0.505   1.542  -1.380  1.00  0.00           H  
HETATM   19  H10 UNL     1       1.811   1.350   0.809  1.00  0.00           H  
HETATM   20  H11 UNL     1       0.490   0.447   1.524  1.00  0.00           H  
HETATM   21  H12 UNL     1       0.611  -1.348  -0.310  1.00  0.00           H  
HETATM   22  H13 UNL     1       2.833  -1.854  -0.871  1.00  0.00           H  
HETATM   23  H14 UNL     1       3.625   0.999   0.297  1.00  0.00           H  
CONECT    1    2   10   11   12
CONECT    2    3   13   14
CONECT    3    4   15   16
CONECT    4    5   17   18
CONECT    5    6   19   20
CONECT    6    7    7   21
CONECT    7    8   22
CONECT    8    9    9   23
END
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SMILES for HMDB0030961 (2-Octenal)

CCCCC\C=C/C=O
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INCHI for HMDB0030961 (2-Octenal)

InChI=1S/C8H14O/c1-2-3-4-5-6-7-8-9/h6-8H,2-5H2,1H3/b7-6-
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View in JSmolView Stereo Labels
Synonyms
ValueSource
2-Octenal, (Z)-isomerMeSH
2-Octenal, (e)-isomerMeSH
FEMA 3215HMDB
Oct-2-enalHMDB
2-OctenalMeSH
Chemical FormulaC8H14O
Average Molecular Weight126.1962
Monoisotopic Molecular Weight126.10446507
IUPAC Name(2Z)-oct-2-enal
Traditional Name(2Z)-oct-2-enal
CAS Registry Number2363-89-5
SMILES
CCCCC\C=C/C=O
InChI Identifier
InChI=1S/C8H14O/c1-2-3-4-5-6-7-8-9/h6-8H,2-5H2,1H3/b7-6-
InChI KeyLVBXEMGDVWVTGY-SREVYHEPSA-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
  • Enal
  • Alpha,beta-unsaturated aldehyde
  • Organic oxide
  • Hydrocarbon derivative
  • Aliphatic acyclic compound
Molecular FrameworkAliphatic acyclic compounds
External DescriptorsNot Available
Ontology
Physiological effect
Health effectOrganoleptic effect
Disposition
Biological locationRoute of exposureSource
Process
Naturally occurring process
Role
Industrial application
Physical Properties
StateLiquid
Experimental Molecular Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling Point84.00 to 86.00 °C. @ 19.00 mm HgThe Good Scents Company Information System
Water Solubility612.7 mg/L @ 25 °C (est)The Good Scents Company Information System
LogP2.809 (est)The Good Scents Company Information System
Experimental Chromatographic PropertiesNot Available
Predicted Molecular Properties
Predicted Chromatographic Properties
Spectra
Biological Properties
Cellular Locations
  • Membrane
Biospecimen Locations
  • Blood
  • Breath
Tissue LocationsNot Available
Pathways
Normal Concentrations
BiospecimenStatusValueAgeSexConditionReferenceDetails
BloodDetected and Quantified0.21 +/- 0.13 uMAdult (>18 years old)BothNormal details
Abnormal Concentrations
BiospecimenStatusValueAgeSexConditionReferenceDetails
BloodDetected and Quantified0.26 +/- 0.17 uMAdult (>18 years old)Bothuremia details
BreathDetected but not QuantifiedNot QuantifiedChildren (1-13 years old)Not SpecifiedAsthma details
Associated Disorders and Diseases
Disease References
Uremia
  1. Duranton F, Cohen G, De Smet R, Rodriguez M, Jankowski J, Vanholder R, Argiles A: Normal and pathologic concentrations of uremic toxins. J Am Soc Nephrol. 2012 Jul;23(7):1258-70. doi: 10.1681/ASN.2011121175. Epub 2012 May 24. [PubMed:22626821 ]
Asthma
  1. Gahleitner F, Guallar-Hoyas C, Beardsmore CS, Pandya HC, Thomas CP: Metabolomics pilot study to identify volatile organic compound markers of childhood asthma in exhaled breath. Bioanalysis. 2013 Sep;5(18):2239-47. doi: 10.4155/bio.13.184. [PubMed:24053239 ]
Associated OMIM IDs
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FooDB IDFDB002940
KNApSAcK IDC00029316
Chemspider ID4932498
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound6427080
PDB IDNot Available
ChEBI IDNot Available
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB IDNot Available
Good Scents IDrw1452211
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Not Available
General References
  1. Duranton F, Cohen G, De Smet R, Rodriguez M, Jankowski J, Vanholder R, Argiles A: Normal and pathologic concentrations of uremic toxins. J Am Soc Nephrol. 2012 Jul;23(7):1258-70. doi: 10.1681/ASN.2011121175. Epub 2012 May 24. [PubMed:22626821 ]
  2. (). Yannai, Shmuel. (2004) Dictionary of food compounds with CD-ROM: Additives, flavors, and ingredients. Boca Raton: Chapman & Hall/CRC.. .