Hmdb loader

Showing metabocard for Non-2-enal (HMDB0255708)

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Record Information
Version5.0
StatusDetected but not Quantified
Creation Date2021-09-11 15:31:09 UTC
Update Date2021-09-26 23:10:46 UTC
HMDB IDHMDB0255708
Secondary Accession NumbersNone
Metabolite Identification
Common NameNon-2-enal
Descriptionnon-2-enal, also known as 3-hexyl-acrolein or 2-nonen-1-al, 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. Based on a literature review a small amount of articles have been published on non-2-enal. This compound has been identified in human blood as reported by (PMID: 31557052 ). Non-2-enal is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically Non-2-enal is part of the human exposome. The exposome can be defined as the collection of all the exposures of an individual in a lifetime and how those exposures relate to health. An individual's exposure begins before birth and includes insults from environmental and occupational sources.
Structure
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MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0255708 (Non-2-enal)

  Mrv1533005011519232D          

 10  9  0  0  0  0            999 V2000
    1.7605    1.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4750    1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1895    1.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9039    1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6184    1.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3329    1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0474    1.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7618    1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4763    1.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4763    2.6664    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  7  6  1  4  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
M  END
Download

3D MOL for HMDB0255708 (Non-2-enal)

HMDB0255708
     RDKit          3D
Non-2-enal
 26 25  0  0  0  0  0  0  0  0999 V2000
   -3.3578    1.1441    0.3513 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1531   -0.3224    0.6215 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6864   -0.7015    0.6170 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1091   -0.3764   -0.7362 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3366   -0.7065   -0.8647 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2066    0.0331    0.1260 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6334   -0.3283   -0.0414 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5084    0.6209   -0.3397 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9188    0.3583   -0.5211 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3552   -0.8028   -0.3968 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7641    1.2820   -0.6853 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1668    1.5242    1.0299 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4572    1.7474    0.5110 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6992   -0.9141   -0.1706 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6450   -0.6061    1.5753 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1945   -0.0581    1.3928 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5997   -1.7514    0.8933 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3088    0.6815   -0.9471 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6613   -0.9647   -1.4973 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5375   -1.7836   -0.7665 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6692   -0.3917   -1.8753 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9258   -0.2490    1.1715 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0197    1.1043   -0.0007 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9515   -1.3503    0.0786 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1569    1.6534   -0.4561 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5838    1.1578   -0.7608 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  1  0
  7  8  2  3
  8  9  1  0
  9 10  2  0
  1 11  1  0
  1 12  1  0
  1 13  1  0
  2 14  1  0
  2 15  1  0
  3 16  1  0
  3 17  1  0
  4 18  1  0
  4 19  1  0
  5 20  1  0
  5 21  1  0
  6 22  1  0
  6 23  1  0
  7 24  1  0
  8 25  1  0
  9 26  1  0
M  END
Download

3D SDF for HMDB0255708 (Non-2-enal)

  Mrv1533005011519232D          

 10  9  0  0  0  0            999 V2000
    1.7605    1.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4750    1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1895    1.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9039    1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6184    1.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3329    1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0474    1.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7618    1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4763    1.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4763    2.6664    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  7  6  1  4  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0255708

> <DATABASE_NAME>
hmdb

> <SMILES>
CCCCCCC=CC=O

> <INCHI_IDENTIFIER>
InChI=1S/C9H16O/c1-2-3-4-5-6-7-8-9-10/h7-9H,2-6H2,1H3

> <INCHI_KEY>
BSAIUMLZVGUGKX-UHFFFAOYSA-N

> <FORMULA>
C9H16O

> <MOLECULAR_WEIGHT>
140.226

> <EXACT_MASS>
140.120115135

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_ATOM_COUNT>
26

> <JCHEM_AVERAGE_POLARIZABILITY>
17.721748118816578

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
non-2-enal

> <ALOGPS_LOGP>
3.56

> <JCHEM_LOGP>
2.9838093600000004

> <ALOGPS_LOGS>
-3.18

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-4.20379293601586

> <JCHEM_POLAR_SURFACE_AREA>
17.07

> <JCHEM_REFRACTIVITY>
45.0445

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
9.28e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-nonenal

> <JCHEM_VEBER_RULE>
1

$$$$
Download

3D-SDF for HMDB0255708 (Non-2-enal)

HMDB0255708
     RDKit          3D
Non-2-enal
 26 25  0  0  0  0  0  0  0  0999 V2000
   -3.3578    1.1441    0.3513 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1531   -0.3224    0.6215 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6864   -0.7015    0.6170 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1091   -0.3764   -0.7362 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3366   -0.7065   -0.8647 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2066    0.0331    0.1260 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6334   -0.3283   -0.0414 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5084    0.6209   -0.3397 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9188    0.3583   -0.5211 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3552   -0.8028   -0.3968 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7641    1.2820   -0.6853 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1668    1.5242    1.0299 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4572    1.7474    0.5110 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6992   -0.9141   -0.1706 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6450   -0.6061    1.5753 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1945   -0.0581    1.3928 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5997   -1.7514    0.8933 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3088    0.6815   -0.9471 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6613   -0.9647   -1.4973 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5375   -1.7836   -0.7665 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6692   -0.3917   -1.8753 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9258   -0.2490    1.1715 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0197    1.1043   -0.0007 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9515   -1.3503    0.0786 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1569    1.6534   -0.4561 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5838    1.1578   -0.7608 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  1  0
  7  8  2  3
  8  9  1  0
  9 10  2  0
  1 11  1  0
  1 12  1  0
  1 13  1  0
  2 14  1  0
  2 15  1  0
  3 16  1  0
  3 17  1  0
  4 18  1  0
  4 19  1  0
  5 20  1  0
  5 21  1  0
  6 22  1  0
  6 23  1  0
  7 24  1  0
  8 25  1  0
  9 26  1  0
M  END
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PDB for HMDB0255708 (Non-2-enal)

HEADER    PROTEIN                                 01-MAY-15   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   01-MAY-15         0                                  
HETATM    1  C   UNK     0       3.286   3.437   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       4.620   2.667   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       5.954   3.437   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       7.287   2.667   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       8.621   3.437   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       9.955   2.667   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      11.288   3.437   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      12.622   2.667   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      13.956   3.437   0.000  0.00  0.00           C+0
HETATM   10  O   UNK     0      13.956   4.977   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   10                                                       
CONECT   10    9                                                            
MASTER        0    0    0    0    0    0    0    0   10    0   18    0
END
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3D PDB for HMDB0255708 (Non-2-enal)

COMPND    HMDB0255708
HETATM    1  C1  UNL     1      -3.358   1.144   0.351  1.00  0.00           C  
HETATM    2  C2  UNL     1      -3.153  -0.322   0.622  1.00  0.00           C  
HETATM    3  C3  UNL     1      -1.686  -0.701   0.617  1.00  0.00           C  
HETATM    4  C4  UNL     1      -1.109  -0.376  -0.736  1.00  0.00           C  
HETATM    5  C5  UNL     1       0.337  -0.706  -0.865  1.00  0.00           C  
HETATM    6  C6  UNL     1       1.207   0.033   0.126  1.00  0.00           C  
HETATM    7  C7  UNL     1       2.633  -0.328  -0.041  1.00  0.00           C  
HETATM    8  C8  UNL     1       3.508   0.621  -0.340  1.00  0.00           C  
HETATM    9  C9  UNL     1       4.919   0.358  -0.521  1.00  0.00           C  
HETATM   10  O1  UNL     1       5.355  -0.803  -0.397  1.00  0.00           O  
HETATM   11  H1  UNL     1      -3.764   1.282  -0.685  1.00  0.00           H  
HETATM   12  H2  UNL     1      -4.167   1.524   1.030  1.00  0.00           H  
HETATM   13  H3  UNL     1      -2.457   1.747   0.511  1.00  0.00           H  
HETATM   14  H4  UNL     1      -3.699  -0.914  -0.171  1.00  0.00           H  
HETATM   15  H5  UNL     1      -3.645  -0.606   1.575  1.00  0.00           H  
HETATM   16  H6  UNL     1      -1.195  -0.058   1.393  1.00  0.00           H  
HETATM   17  H7  UNL     1      -1.600  -1.751   0.893  1.00  0.00           H  
HETATM   18  H8  UNL     1      -1.309   0.681  -0.947  1.00  0.00           H  
HETATM   19  H9  UNL     1      -1.661  -0.965  -1.497  1.00  0.00           H  
HETATM   20  H10 UNL     1       0.537  -1.784  -0.766  1.00  0.00           H  
HETATM   21  H11 UNL     1       0.669  -0.392  -1.875  1.00  0.00           H  
HETATM   22  H12 UNL     1       0.926  -0.249   1.172  1.00  0.00           H  
HETATM   23  H13 UNL     1       1.020   1.104  -0.001  1.00  0.00           H  
HETATM   24  H14 UNL     1       2.951  -1.350   0.079  1.00  0.00           H  
HETATM   25  H15 UNL     1       3.157   1.653  -0.456  1.00  0.00           H  
HETATM   26  H16 UNL     1       5.584   1.158  -0.761  1.00  0.00           H  
CONECT    1    2   11   12   13
CONECT    2    3   14   15
CONECT    3    4   16   17
CONECT    4    5   18   19
CONECT    5    6   20   21
CONECT    6    7   22   23
CONECT    7    8    8   24
CONECT    8    9   25
CONECT    9   10   10   26
END
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SMILES for HMDB0255708 (Non-2-enal)

CCCCCCC=CC=O
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INCHI for HMDB0255708 (Non-2-enal)

InChI=1S/C9H16O/c1-2-3-4-5-6-7-8-9-10/h7-9H,2-6H2,1H3
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View in JSmolView Stereo Labels
Synonyms
Chemical FormulaC9H16O
Average Molecular Weight140.226
Monoisotopic Molecular Weight140.120115135
IUPAC Namenon-2-enal
Traditional Name2-nonenal
CAS Registry NumberNot Available
SMILES
CCCCCCC=CC=O
InChI Identifier
InChI=1S/C9H16O/c1-2-3-4-5-6-7-8-9-10/h7-9H,2-6H2,1H3
InChI KeyBSAIUMLZVGUGKX-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
  • Enal
  • Alpha,beta-unsaturated aldehyde
  • Organic oxide
  • Hydrocarbon derivative
  • Aliphatic acyclic compound
Molecular FrameworkAliphatic acyclic compounds
External Descriptors
Ontology
Physiological effectNot Available
Disposition
Biological locationSource
ProcessNot Available
RoleNot Available
Physical Properties
StateNot Available
Experimental Molecular Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogPNot AvailableNot Available
Experimental Chromatographic PropertiesNot Available
Predicted Molecular Properties
Predicted Chromatographic Properties
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted GC-MSPredicted GC-MS Spectrum - Non-2-enal GC-MS (Non-derivatized) - 70eV, Positivesplash10-0693-9100000000-fe986a33ebee50d94c742021-09-24Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Non-2-enal GC-MS (Non-derivatized) - 70eV, PositiveNot Available2021-10-12Wishart LabView Spectrum
Biological Properties
Cellular LocationsNot Available
Biospecimen Locations
  • Blood
Tissue LocationsNot Available
Pathways
Normal Concentrations
BiospecimenStatusValueAgeSexConditionReferenceDetails
BloodDetected but not QuantifiedNot QuantifiedNot SpecifiedNot SpecifiedNormal details
Abnormal Concentrations
Not Available
Associated Disorders and Diseases
Disease ReferencesNone
Associated OMIM IDsNone
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FooDB IDNot Available
KNApSAcK IDC00052656
Chemspider ID16250
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia Link2-Nonenal
METLIN IDNot Available
PubChem CompoundNot Available
PDB IDNot Available
ChEBI ID61726
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB IDNot Available
Good Scents IDrw1438521
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Not Available
General References
  1. Barupal DK, Fiehn O: Generating the Blood Exposome Database Using a Comprehensive Text Mining and Database Fusion Approach. Environ Health Perspect. 2019 Sep;127(9):97008. doi: 10.1289/EHP4713. Epub 2019 Sep 26. [PubMed:31557052 ]