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Showing metabocard for Hex-trans-3-en-1-ol (HMDB0302264)

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IdentificationTaxonomyOntologyPhysical propertiesSpectraBiological propertiesConcentrationsLinksReferencesXML
Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2021-09-23 16:25:41 UTC
Update Date2021-09-23 16:25:41 UTC
HMDB IDHMDB0302264
Secondary Accession NumbersNone
Metabolite Identification
Common NameHex-trans-3-en-1-ol
DescriptionTrans-3-hexen-1-ol, also known as 3-hexen-1-ol, (E)-isomer or cis-3-hexenol, is a member of the class of compounds known as fatty alcohols. Fatty alcohols are aliphatic alcohols consisting of a chain of a least six carbon atoms. Thus, trans-3-hexen-1-ol is considered to be a fatty alcohol lipid molecule. Trans-3-hexen-1-ol is soluble (in water) and an extremely weak acidic compound (based on its pKa). Trans-3-hexen-1-ol can be found in corn, spearmint, watermelon, and wild celery, which makes trans-3-hexen-1-ol a potential biomarker for the consumption of these food products. Trans-3-hexen-1-ol may be a unique S.cerevisiae (yeast) metabolite.
Structure
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MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0302264 (Hex-trans-3-en-1-ol)


  Mrv1652307301919572D          

  7  6  0  0  0  0            999 V2000
    2.2613   -0.3809    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5468    0.0316    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8323   -0.3809    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1179    0.0316    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5966   -0.3809    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3111    0.0316    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0256   -0.3809    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  2  0  0  0  0
  5  4  1  0  0  0  0
  6  5  1  0  0  0  0
  7  6  1  0  0  0  0
M  END
Download

3D MOL for HMDB0302264 (Hex-trans-3-en-1-ol)

HMDB0302264
     RDKit          3D
Hex-trans-3-en-1-ol
 19 18  0  0  0  0  0  0  0  0999 V2000
   -2.5508    0.7139   -0.5221 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1974   -0.5853    0.0548 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7709   -0.9333    0.0890 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2132   -0.1866   -0.3496 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6228   -0.6510   -0.2593 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4705    0.2915    0.5773 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4922    1.5712    0.0396 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6070    0.6451   -0.9220 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6241    1.5254    0.2610 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9432    1.0698   -1.3596 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5775   -0.6371    1.1022 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7227   -1.4159   -0.4973 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5118   -1.8965    0.5169 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0118    0.7657   -0.7755 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1045   -0.7169   -1.2647 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6844   -1.6697    0.1746 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0198    0.3639    1.6044 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4716   -0.1540    0.6807 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4382    1.8998    0.1229 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  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 HMDB0302264 (Hex-trans-3-en-1-ol)


  Mrv1652307301919572D          

  7  6  0  0  0  0            999 V2000
    2.2613   -0.3809    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5468    0.0316    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8323   -0.3809    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1179    0.0316    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5966   -0.3809    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3111    0.0316    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0256   -0.3809    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  2  0  0  0  0
  5  4  1  0  0  0  0
  6  5  1  0  0  0  0
  7  6  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0302264

> <DATABASE_NAME>
hmdb

> <SMILES>
CC\C=C\CCO

> <INCHI_IDENTIFIER>
InChI=1S/C6H12O/c1-2-3-4-5-6-7/h3-4,7H,2,5-6H2,1H3/b4-3+

> <INCHI_KEY>
UFLHIIWVXFIJGU-ONEGZZNKSA-N

> <FORMULA>
C6H12O

> <MOLECULAR_WEIGHT>
100.1589

> <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>
(3E)-hex-3-en-1-ol

> <JCHEM_LOGP>
1.3325376193333331

> <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

> <JCHEM_TRADITIONAL_IUPAC>
3-hexene-1-ol

> <JCHEM_VEBER_RULE>
1

$$$$
Download

3D-SDF for HMDB0302264 (Hex-trans-3-en-1-ol)

HMDB0302264
     RDKit          3D
Hex-trans-3-en-1-ol
 19 18  0  0  0  0  0  0  0  0999 V2000
   -2.5508    0.7139   -0.5221 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1974   -0.5853    0.0548 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7709   -0.9333    0.0890 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2132   -0.1866   -0.3496 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6228   -0.6510   -0.2593 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4705    0.2915    0.5773 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4922    1.5712    0.0396 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6070    0.6451   -0.9220 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6241    1.5254    0.2610 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9432    1.0698   -1.3596 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5775   -0.6371    1.1022 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7227   -1.4159   -0.4973 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5118   -1.8965    0.5169 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0118    0.7657   -0.7755 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1045   -0.7169   -1.2647 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6844   -1.6697    0.1746 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0198    0.3639    1.6044 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4716   -0.1540    0.6807 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4382    1.8998    0.1229 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  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
Download

PDB for HMDB0302264 (Hex-trans-3-en-1-ol)

HEADER    PROTEIN                                 30-JUL-19   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   30-JUL-19         0                                  
HETATM    1  C   UNK     0       4.221  -0.711   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       2.887   0.059   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       1.554  -0.711   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       0.220   0.059   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -1.114  -0.711   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -2.447   0.059   0.000  0.00  0.00           C+0
HETATM    7  O   UNK     0      -3.781  -0.711   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 HMDB0302264 (Hex-trans-3-en-1-ol)

COMPND    HMDB0302264
HETATM    1  C1  UNL     1      -2.551   0.714  -0.522  1.00  0.00           C  
HETATM    2  C2  UNL     1      -2.197  -0.585   0.055  1.00  0.00           C  
HETATM    3  C3  UNL     1      -0.771  -0.933   0.089  1.00  0.00           C  
HETATM    4  C4  UNL     1       0.213  -0.187  -0.350  1.00  0.00           C  
HETATM    5  C5  UNL     1       1.623  -0.651  -0.259  1.00  0.00           C  
HETATM    6  C6  UNL     1       2.470   0.291   0.577  1.00  0.00           C  
HETATM    7  O1  UNL     1       2.492   1.571   0.040  1.00  0.00           O  
HETATM    8  H1  UNL     1      -3.607   0.645  -0.922  1.00  0.00           H  
HETATM    9  H2  UNL     1      -2.624   1.525   0.261  1.00  0.00           H  
HETATM   10  H3  UNL     1      -1.943   1.070  -1.360  1.00  0.00           H  
HETATM   11  H4  UNL     1      -2.578  -0.637   1.102  1.00  0.00           H  
HETATM   12  H5  UNL     1      -2.723  -1.416  -0.497  1.00  0.00           H  
HETATM   13  H6  UNL     1      -0.512  -1.897   0.517  1.00  0.00           H  
HETATM   14  H7  UNL     1      -0.012   0.766  -0.775  1.00  0.00           H  
HETATM   15  H8  UNL     1       2.105  -0.717  -1.265  1.00  0.00           H  
HETATM   16  H9  UNL     1       1.684  -1.670   0.175  1.00  0.00           H  
HETATM   17  H10 UNL     1       2.020   0.364   1.604  1.00  0.00           H  
HETATM   18  H11 UNL     1       3.472  -0.154   0.681  1.00  0.00           H  
HETATM   19  H12 UNL     1       3.438   1.900   0.123  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
Download

SMILES for HMDB0302264 (Hex-trans-3-en-1-ol)

CC\C=C\CCO
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INCHI for HMDB0302264 (Hex-trans-3-en-1-ol)

InChI=1S/C6H12O/c1-2-3-4-5-6-7/h3-4,7H,2,5-6H2,1H3/b4-3+
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View in JSmolView Stereo Labels
Synonyms
ValueSource
(3E)-3-Hexen-1-olChEBI
(3E)-Hexen-1-olChEBI
(3E)-HexenolChEBI
(e)-3-Hexen-1-olChEBI
(e)-3-HexenolChEBI
trans-3-HexenolChEBI
trans-Hex-3-en-1-olChEBI
3-Hexen-1-ol, (e)-isomerMeSH
cis-3-HexenolMeSH
cis-3-Hexen-1-olMeSH
3-Hexen-1-olMeSH
3-Hexen-1-ol, (Z)-isomerMeSH
Chemical FormulaC6H12O
Average Molecular Weight100.1589
Monoisotopic Molecular Weight100.088815006
IUPAC Name(3E)-hex-3-en-1-ol
Traditional Name3-hexene-1-ol
CAS Registry NumberNot Available
SMILES
CC\C=C\CCO
InChI Identifier
InChI=1S/C6H12O/c1-2-3-4-5-6-7/h3-4,7H,2,5-6H2,1H3/b4-3+
InChI KeyUFLHIIWVXFIJGU-ONEGZZNKSA-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
Not 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
logP1.33ChemAxon
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]+123.71830932474
DeepCCS[M-H]-121.39230932474
DeepCCS[M-2H]-157.33630932474
DeepCCS[M+Na]+131.96630932474

Predicted Kovats Retention Indices

Not Available
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted GC-MSPredicted GC-MS Spectrum - Hex-trans-3-en-1-ol GC-MS (Non-derivatized) - 70eV, Positivesplash10-0pvl-9000000000-98dcc9fd68f2a94b04862016-09-22Wishart LabView Spectrum

MS/MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Hex-trans-3-en-1-ol 10V, Positive-QTOFsplash10-0f89-9600000000-3331cb74588b75ccc6b02016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Hex-trans-3-en-1-ol 20V, Positive-QTOFsplash10-001i-9200000000-d2497aba2144909b82de2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Hex-trans-3-en-1-ol 40V, Positive-QTOFsplash10-052f-9000000000-a37fe1e4c1e79fc8f47c2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Hex-trans-3-en-1-ol 10V, Negative-QTOFsplash10-0002-9000000000-04ee26e1d76a08ecd25b2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Hex-trans-3-en-1-ol 20V, Negative-QTOFsplash10-0002-9000000000-f9a77a1598d22451fda42016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Hex-trans-3-en-1-ol 40V, Negative-QTOFsplash10-00l7-9000000000-581b5f1f1575ce7ca0d92016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Hex-trans-3-en-1-ol 10V, Positive-QTOFsplash10-0apl-9000000000-642389f113888c5ed2592021-10-21Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Hex-trans-3-en-1-ol 20V, Positive-QTOFsplash10-0a4i-9000000000-9772027f35e4f40985722021-10-21Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Hex-trans-3-en-1-ol 40V, Positive-QTOFsplash10-0a4r-9000000000-6d54f605cc9d67d182a82021-10-21Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Hex-trans-3-en-1-ol 10V, Negative-QTOFsplash10-0002-9000000000-658fe53778817eb823012021-10-21Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Hex-trans-3-en-1-ol 20V, Negative-QTOFsplash10-001j-9000000000-e4909a87b286f17e5bc52021-10-21Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Hex-trans-3-en-1-ol 40V, Negative-QTOFsplash10-0gbc-9000000000-199292b1321498e289042021-10-21Wishart LabView Spectrum

NMR Spectra

Spectrum TypeDescriptionDeposition DateSourceView
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 IDFDB003947
KNApSAcK IDC00000355
Chemspider ID4447565
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem CompoundNot Available
PDB IDNot Available
ChEBI ID147326
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB IDNot Available
Good Scents IDrw1040181
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Not Available
General ReferencesNot Available