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Showing metabocard for 1,3,5-Hexatriene (HMDB0251502)

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Record Information
Version5.0
StatusDetected but not Quantified
Creation Date2021-09-11 08:51:47 UTC
Update Date2021-09-26 23:03:31 UTC
HMDB IDHMDB0251502
Secondary Accession NumbersNone
Metabolite Identification
Common Name1,3,5-Hexatriene
DescriptionHexa-1,3,5-triene, also known as 1,3,5-hexatriene, belongs to the class of organic compounds known as alkatrienes. These are acyclic hydrocarbons that contain exactly three carbon-to-carbon double bonds. Based on a literature review very few articles have been published on Hexa-1,3,5-triene. This compound has been identified in human blood as reported by (PMID: 31557052 ). 1,3,5-hexatriene is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically 1,3,5-Hexatriene 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 HMDB0251502 (1,3,5-Hexatriene)


  Mrv1652309112110522D          

  6  5  0  0  0  0            999 V2000
    2.0625    0.7145    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
    0.8250    0.0000    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
   -0.4125   -0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  3  2  1  4  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
M  END
Download

3D MOL for HMDB0251502 (1,3,5-Hexatriene)

HMDB0251502
     RDKit          3D
1,3,5-Hexatriene
 14 13  0  0  0  0  0  0  0  0999 V2000
   -2.5219    0.7835   -0.2383 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9606   -0.4633   -0.0774 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6213   -0.5694   -0.0516 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6516   -0.6702   -0.0271 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5237    0.5356   -0.1725 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8301    0.4420   -0.1472 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9107    1.6452   -0.3391 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5756    0.8534   -0.2622 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7570   -1.2609    0.0120 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7052   -1.9663    0.1786 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2056   -1.5944    0.0922 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0169    1.4669   -0.2930 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4723    1.3047   -0.2514 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3521   -0.5067   -0.0197 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  3
  2  3  1  0
  3  4  2  3
  4  5  1  0
  5  6  2  3
  1  7  1  0
  1  8  1  0
  2  9  1  0
  3 10  1  0
  4 11  1  0
  5 12  1  0
  6 13  1  0
  6 14  1  0
M  END
Download

3D SDF for HMDB0251502 (1,3,5-Hexatriene)


  Mrv1652309112110522D          

  6  5  0  0  0  0            999 V2000
    2.0625    0.7145    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
    0.8250    0.0000    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
   -0.4125   -0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  3  2  1  4  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0251502

> <DATABASE_NAME>
hmdb

> <SMILES>
C=CC=CC=C

> <INCHI_IDENTIFIER>
InChI=1S/C6H8/c1-3-5-6-4-2/h3-6H,1-2H2

> <INCHI_KEY>
AFVDZBIIBXWASR-UHFFFAOYSA-N

> <FORMULA>
C6H8

> <MOLECULAR_WEIGHT>
80.13

> <EXACT_MASS>
80.062600258

> <JCHEM_ACCEPTOR_COUNT>
0

> <JCHEM_ATOM_COUNT>
14

> <JCHEM_AVERAGE_POLARIZABILITY>
10.04988595333683

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
hexa-1,3,5-triene

> <ALOGPS_LOGP>
2.85

> <JCHEM_LOGP>
2.161240263333333

> <ALOGPS_LOGS>
-2.60

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_POLAR_SURFACE_AREA>
0.0

> <JCHEM_REFRACTIVITY>
30.613000000000003

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.03e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
1,3,5-hexatriene

> <JCHEM_VEBER_RULE>
1

$$$$
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3D-SDF for HMDB0251502 (1,3,5-Hexatriene)

HMDB0251502
     RDKit          3D
1,3,5-Hexatriene
 14 13  0  0  0  0  0  0  0  0999 V2000
   -2.5219    0.7835   -0.2383 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9606   -0.4633   -0.0774 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6213   -0.5694   -0.0516 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6516   -0.6702   -0.0271 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5237    0.5356   -0.1725 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8301    0.4420   -0.1472 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9107    1.6452   -0.3391 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5756    0.8534   -0.2622 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7570   -1.2609    0.0120 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7052   -1.9663    0.1786 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2056   -1.5944    0.0922 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0169    1.4669   -0.2930 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4723    1.3047   -0.2514 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3521   -0.5067   -0.0197 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  3
  2  3  1  0
  3  4  2  3
  4  5  1  0
  5  6  2  3
  1  7  1  0
  1  8  1  0
  2  9  1  0
  3 10  1  0
  4 11  1  0
  5 12  1  0
  6 13  1  0
  6 14  1  0
M  END
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PDB for HMDB0251502 (1,3,5-Hexatriene)

HEADER    PROTEIN                                 11-SEP-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   11-SEP-21         0                                  
HETATM    1  C   UNK     0       3.850   1.334   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       2.310   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       0.000   0.000   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -0.770  -1.334   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       0.000  -2.667   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4                                                       
CONECT    4    3    5                                                       
CONECT    5    4    6                                                       
CONECT    6    5                                                            
MASTER        0    0    0    0    0    0    0    0    6    0   10    0
END
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3D PDB for HMDB0251502 (1,3,5-Hexatriene)

COMPND    HMDB0251502
HETATM    1  C1  UNL     1      -2.522   0.783  -0.238  1.00  0.00           C  
HETATM    2  C2  UNL     1      -1.961  -0.463  -0.077  1.00  0.00           C  
HETATM    3  C3  UNL     1      -0.621  -0.569  -0.052  1.00  0.00           C  
HETATM    4  C4  UNL     1       0.652  -0.670  -0.027  1.00  0.00           C  
HETATM    5  C5  UNL     1       1.524   0.536  -0.172  1.00  0.00           C  
HETATM    6  C6  UNL     1       2.830   0.442  -0.147  1.00  0.00           C  
HETATM    7  H1  UNL     1      -1.911   1.645  -0.339  1.00  0.00           H  
HETATM    8  H2  UNL     1      -3.576   0.853  -0.262  1.00  0.00           H  
HETATM    9  H3  UNL     1      -2.757  -1.261   0.012  1.00  0.00           H  
HETATM   10  H4  UNL     1      -0.705  -1.966   0.179  1.00  0.00           H  
HETATM   11  H5  UNL     1       1.206  -1.594   0.092  1.00  0.00           H  
HETATM   12  H6  UNL     1       1.017   1.467  -0.293  1.00  0.00           H  
HETATM   13  H7  UNL     1       3.472   1.305  -0.251  1.00  0.00           H  
HETATM   14  H8  UNL     1       3.352  -0.507  -0.020  1.00  0.00           H  
CONECT    1    2    2    7    8
CONECT    2    3    9
CONECT    3    4    4   10
CONECT    4    5   11
CONECT    5    6    6   12
CONECT    6   13   14
END
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SMILES for HMDB0251502 (1,3,5-Hexatriene)

C=CC=CC=C
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INCHI for HMDB0251502 (1,3,5-Hexatriene)

InChI=1S/C6H8/c1-3-5-6-4-2/h3-6H,1-2H2
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View in JSmolView Stereo Labels
Synonyms
ValueSource
1,3,5-HexatrieneMeSH
Chemical FormulaC6H8
Average Molecular Weight80.13
Monoisotopic Molecular Weight80.062600258
IUPAC Namehexa-1,3,5-triene
Traditional Name1,3,5-hexatriene
CAS Registry NumberNot Available
SMILES
C=CC=CC=C
InChI Identifier
InChI=1S/C6H8/c1-3-5-6-4-2/h3-6H,1-2H2
InChI KeyAFVDZBIIBXWASR-UHFFFAOYSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as alkatrienes. These are acyclic hydrocarbons that contain exactly three carbon-to-carbon double bonds.
KingdomOrganic compounds
Super ClassHydrocarbons
ClassUnsaturated hydrocarbons
Sub ClassOlefins
Direct ParentAlkatrienes
Alternative Parents
Substituents
  • Alkatriene
  • Unsaturated aliphatic hydrocarbon
  • Aliphatic acyclic compound
Molecular FrameworkAliphatic acyclic compounds
External DescriptorsNot Available
Ontology
Physiological effectNot Available
Disposition
Biological location
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
PropertyValueSource
logP2.85ALOGPS
logP2.16ChemAxon
logS-2.6ALOGPS
Physiological Charge0ChemAxon
Hydrogen Acceptor Count0ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area0 ŲChemAxon
Rotatable Bond Count2ChemAxon
Refractivity30.61 m³·mol⁻¹ChemAxon
Polarizability10.05 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
DeepCCS[M+H]+121.3130932474
DeepCCS[M-H]-119.41530932474
DeepCCS[M-2H]-154.89830932474
DeepCCS[M+Na]+129.37130932474
AllCCS[M+H]+117.932859911
AllCCS[M+H-H2O]+113.232859911
AllCCS[M+NH4]+122.332859911
AllCCS[M+Na]+123.532859911
AllCCS[M-H]-121.932859911
AllCCS[M+Na-2H]-126.332859911
AllCCS[M+HCOO]-131.232859911

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
1,3,5-HexatrieneC=CC=CC=C880.1Standard polar33892256
1,3,5-HexatrieneC=CC=CC=C673.4Standard non polar33892256
1,3,5-HexatrieneC=CC=CC=C626.5Semi standard non polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted GC-MSPredicted GC-MS Spectrum - 1,3,5-Hexatriene GC-MS (Non-derivatized) - 70eV, Positivesplash10-003r-9000000000-963480aa8ffac9249d772021-09-24Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 1,3,5-Hexatriene 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 - 1,3,5-Hexatriene 10V, Positive-QTOFsplash10-001i-9000000000-7b921c3bd742dba7761b2021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 1,3,5-Hexatriene 20V, Positive-QTOFsplash10-0zg0-9000000000-d53a570502b373424f2a2021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 1,3,5-Hexatriene 40V, Positive-QTOFsplash10-0fb9-9000000000-f05c823942f874acfb8a2021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 1,3,5-Hexatriene 10V, Negative-QTOFsplash10-004i-9000000000-672568245a52ab1f490f2021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 1,3,5-Hexatriene 20V, Negative-QTOFsplash10-004i-9000000000-f77fa8825871c9848a682021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 1,3,5-Hexatriene 40V, Negative-QTOFsplash10-03di-9000000000-47b4a72cf65f146e34502021-10-12Wishart 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 IDNot Available
Chemspider ID15830
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound16695
PDB IDNot Available
ChEBI IDNot Available
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB IDNot Available
Good Scents IDNot Available
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 ]