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Showing metabocard for Hex-3-en-1-al (HMDB0302313)

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IdentificationTaxonomyOntologyPhysical propertiesSpectraBiological propertiesConcentrationsLinksReferencesXML
Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2021-09-23 16:48:56 UTC
Update Date2021-09-23 16:48:56 UTC
HMDB IDHMDB0302313
Secondary Accession NumbersNone
Metabolite Identification
Common NameHex-3-en-1-al
DescriptionCis-Hex-3-en-1-ol or (Z)-3-Hexen-1-ol, also known as (3Z)-hex-3-en-1-ol or leaf alcohol, belongs to the class of organic compounds known as fatty alcohols. These are aliphatic alcohols consisting of a chain of a least six carbon atoms. Thus, (Z)-3-hexen-1-ol is considered to be a fatty alcohol lipid molecule. (Z)-3-Hexen-1-ol is a very hydrophobic molecule, practically insoluble in water, and relatively neutral. It is a colorless oily Liquid with an intense grassy-green odor of freshly cut green grass and leaves. Cis-Hex-3-en-1-ol is produced in small amounts by most plants and it acts as an attractant to many predatory insects. Cis-3-Hexen-1-ol is a very important aroma compound that is used in fruit and vegetable flavors and in perfumes.
Structure
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MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0302313 (Hex-3-en-1-al)


  Mrv1652303202019012D          

  7  6  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
   -1.2375   -0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6500   -1.4289    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  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  1  0  0  0  0
  6  7  1  0  0  0  0
M  END
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3D MOL for HMDB0302313 (Hex-3-en-1-al)

HMDB0302313
     RDKit          3D
Hex-3-en-1-al
 19 18  0  0  0  0  0  0  0  0999 V2000
    2.5373    0.3199   -1.3247 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1463   -0.3252   -0.0030 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8387    0.1926    0.4933 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2085   -0.5660    0.7041 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4636    0.0479    1.1991 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6159   -0.1619    0.2458 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2928    0.4222   -0.9912 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6286    0.5944   -1.3333 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4184   -0.4104   -2.1533 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8842    1.1962   -1.4829 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1782   -1.4139   -0.0616 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9217   -0.0126    0.7343 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7919    1.2564    0.6774 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2036   -1.6327    0.5327 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3684    1.1435    1.3476 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7402   -0.3789    2.1939 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9024   -1.2235    0.1384 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4640    0.4611    0.6464 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0859    0.4909   -1.5765 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  1  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
  6 18  1  0
  7 19  1  0
M  END
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3D SDF for HMDB0302313 (Hex-3-en-1-al)


  Mrv1652303202019012D          

  7  6  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
   -1.2375   -0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6500   -1.4289    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  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  1  0  0  0  0
  6  7  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0302313

> <DATABASE_NAME>
hmdb

> <SMILES>
CCC=CCCO

> <INCHI_IDENTIFIER>
InChI=1S/C6H12O/c1-2-3-4-5-6-7/h3-4,7H,2,5-6H2,1H3

> <INCHI_KEY>
UFLHIIWVXFIJGU-UHFFFAOYSA-N

> <FORMULA>
C6H12O

> <MOLECULAR_WEIGHT>
100.161

> <EXACT_MASS>
100.088815006

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_ATOM_COUNT>
19

> <JCHEM_AVERAGE_POLARIZABILITY>
12.460237000487005

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
hex-3-en-1-ol

> <ALOGPS_LOGP>
1.69

> <JCHEM_LOGP>
1.3325376193333331

> <ALOGPS_LOGS>
-0.79

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
16.791790810402865

> <JCHEM_PKA_STRONGEST_BASIC>
-2.015070699529785

> <JCHEM_POLAR_SURFACE_AREA>
20.23

> <JCHEM_REFRACTIVITY>
32.4535

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.62e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
3-hexenol

> <JCHEM_VEBER_RULE>
1

$$$$
Download

3D-SDF for HMDB0302313 (Hex-3-en-1-al)

HMDB0302313
     RDKit          3D
Hex-3-en-1-al
 19 18  0  0  0  0  0  0  0  0999 V2000
    2.5373    0.3199   -1.3247 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1463   -0.3252   -0.0030 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8387    0.1926    0.4933 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2085   -0.5660    0.7041 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4636    0.0479    1.1991 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6159   -0.1619    0.2458 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2928    0.4222   -0.9912 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6286    0.5944   -1.3333 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4184   -0.4104   -2.1533 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8842    1.1962   -1.4829 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1782   -1.4139   -0.0616 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9217   -0.0126    0.7343 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7919    1.2564    0.6774 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2036   -1.6327    0.5327 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3684    1.1435    1.3476 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7402   -0.3789    2.1939 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9024   -1.2235    0.1384 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4640    0.4611    0.6464 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0859    0.4909   -1.5765 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  1  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
  6 18  1  0
  7 19  1  0
M  END
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PDB for HMDB0302313 (Hex-3-en-1-al)

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       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      -2.310  -1.334   0.000  0.00  0.00           C+0
HETATM    7  O   UNK     0      -3.080  -2.667   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                                                            
MASTER        0    0    0    0    0    0    0    0    7    0   12    0
END
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3D PDB for HMDB0302313 (Hex-3-en-1-al)

COMPND    HMDB0302313
HETATM    1  C1  UNL     1       2.537   0.320  -1.325  1.00  0.00           C  
HETATM    2  C2  UNL     1       2.146  -0.325  -0.003  1.00  0.00           C  
HETATM    3  C3  UNL     1       0.839   0.193   0.493  1.00  0.00           C  
HETATM    4  C4  UNL     1      -0.208  -0.566   0.704  1.00  0.00           C  
HETATM    5  C5  UNL     1      -1.464   0.048   1.199  1.00  0.00           C  
HETATM    6  C6  UNL     1      -2.616  -0.162   0.246  1.00  0.00           C  
HETATM    7  O1  UNL     1      -2.293   0.422  -0.991  1.00  0.00           O  
HETATM    8  H1  UNL     1       3.629   0.594  -1.333  1.00  0.00           H  
HETATM    9  H2  UNL     1       2.418  -0.410  -2.153  1.00  0.00           H  
HETATM   10  H3  UNL     1       1.884   1.196  -1.483  1.00  0.00           H  
HETATM   11  H4  UNL     1       2.178  -1.414  -0.062  1.00  0.00           H  
HETATM   12  H5  UNL     1       2.922  -0.013   0.734  1.00  0.00           H  
HETATM   13  H6  UNL     1       0.792   1.256   0.677  1.00  0.00           H  
HETATM   14  H7  UNL     1      -0.204  -1.633   0.533  1.00  0.00           H  
HETATM   15  H8  UNL     1      -1.368   1.143   1.348  1.00  0.00           H  
HETATM   16  H9  UNL     1      -1.740  -0.379   2.194  1.00  0.00           H  
HETATM   17  H10 UNL     1      -2.902  -1.224   0.138  1.00  0.00           H  
HETATM   18  H11 UNL     1      -3.464   0.461   0.646  1.00  0.00           H  
HETATM   19  H12 UNL     1      -3.086   0.491  -1.576  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   17   18
CONECT    7   19
END
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SMILES for HMDB0302313 (Hex-3-en-1-al)

CCC=CCCO
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INCHI for HMDB0302313 (Hex-3-en-1-al)

InChI=1S/C6H12O/c1-2-3-4-5-6-7/h3-4,7H,2,5-6H2,1H3
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View in JSmolView Stereo Labels
Synonyms
ValueSource
3-Hexen-1-olChEBI
3-HexenolChEBI
(Z)-3-Hexeno1MeSH
3-Hexen-1-ol, (e)-isomerMeSH
3-Hexen-1-ol, (Z)-isomerMeSH
cis-3-Hexen-1-olMeSH
cis-3-HexenolMeSH
Chemical FormulaC6H12O
Average Molecular Weight100.161
Monoisotopic Molecular Weight100.088815006
IUPAC Namehex-3-en-1-ol
Traditional Name3-hexenol
CAS Registry NumberNot Available
SMILES
CCC=CCCO
InChI Identifier
InChI=1S/C6H12O/c1-2-3-4-5-6-7/h3-4,7H,2,5-6H2,1H3
InChI KeyUFLHIIWVXFIJGU-UHFFFAOYSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as fatty alcohols. These are aliphatic alcohols consisting of a chain of a least six carbon atoms.
KingdomOrganic compounds
Super ClassLipids and lipid-like molecules
ClassFatty Acyls
Sub ClassFatty alcohols
Direct ParentFatty alcohols
Alternative Parents
Substituents
  • Fatty alcohol
  • Organic oxygen compound
  • Hydrocarbon derivative
  • Primary alcohol
  • Organooxygen compound
  • Alcohol
  • Aliphatic acyclic compound
Molecular FrameworkAliphatic acyclic compounds
External Descriptors
Ontology
Physiological effectNot Available
Disposition
Source
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
logP1.69ALOGPS
logP1.33ChemAxon
logS-0.79ALOGPS
pKa (Strongest Acidic)16.79ChemAxon
pKa (Strongest Basic)-2ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count1ChemAxon
Hydrogen Donor Count1ChemAxon
Polar Surface Area20.23 ŲChemAxon
Rotatable Bond Count3ChemAxon
Refractivity32.45 m³·mol⁻¹ChemAxon
Polarizability12.46 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
AllCCS[M+H]+125.07832859911
AllCCS[M+H-H2O]+120.66232859911
AllCCS[M+Na]+130.3932859911
AllCCS[M+NH4]+129.232859911
AllCCS[M-H]-130.48432859911
AllCCS[M+Na-2H]-134.31632859911
AllCCS[M+HCOO]-138.55632859911
DeepCCS[M+H]+125.11430932474
DeepCCS[M-H]-122.75730932474
DeepCCS[M-2H]-158.72230932474
DeepCCS[M+Na]+133.41630932474

Predicted Kovats Retention Indices

Not Available
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted GC-MSPredicted GC-MS Spectrum - Hex-3-en-1-al GC-MS (1 TMS) - 70eV, PositiveNot Available2020-06-30Wishart LabView Spectrum

MS/MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Hex-3-en-1-al 10V, Positive-QTOFsplash10-0f89-9600000000-3331cb74588b75ccc6b02016-08-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Hex-3-en-1-al 20V, Positive-QTOFsplash10-001i-9200000000-d2497aba2144909b82de2016-08-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Hex-3-en-1-al 40V, Positive-QTOFsplash10-052f-9000000000-a37fe1e4c1e79fc8f47c2016-08-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Hex-3-en-1-al 10V, Negative-QTOFsplash10-0002-9000000000-04ee26e1d76a08ecd25b2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Hex-3-en-1-al 20V, Negative-QTOFsplash10-0002-9000000000-f9a77a1598d22451fda42016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Hex-3-en-1-al 40V, Negative-QTOFsplash10-00l7-9000000000-581b5f1f1575ce7ca0d92016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Hex-3-en-1-al 10V, Positive-QTOFsplash10-0apl-9000000000-642389f113888c5ed2592021-10-21Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Hex-3-en-1-al 20V, Positive-QTOFsplash10-0a4i-9000000000-9772027f35e4f40985722021-10-21Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Hex-3-en-1-al 40V, Positive-QTOFsplash10-0a4r-9000000000-6d54f605cc9d67d182a82021-10-21Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Hex-3-en-1-al 10V, Negative-QTOFsplash10-0002-9000000000-658fe53778817eb823012021-10-21Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Hex-3-en-1-al 20V, Negative-QTOFsplash10-001j-9000000000-e4909a87b286f17e5bc52021-10-21Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Hex-3-en-1-al 40V, Negative-QTOFsplash10-0gbc-9000000000-199292b1321498e289042021-10-21Wishart LabView Spectrum
Biological Properties
Cellular LocationsNot Available
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 IDFDB004107
KNApSAcK IDC00036546
Chemspider ID10527
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound10993
PDB IDNot Available
ChEBI ID145715
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB IDNot Available
Good Scents IDrw1451541
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Not Available
General ReferencesNot Available