Hmdb loader

Showing metabocard for 1-hexen-3-one (HMDB0303833)

Jump To Section:
IdentificationTaxonomyOntologyPhysical propertiesSpectraBiological propertiesConcentrationsLinksReferencesXML
Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2021-09-24 04:59:28 UTC
Update Date2021-09-24 04:59:28 UTC
HMDB IDHMDB0303833
Secondary Accession NumbersNone
Metabolite Identification
Common Name1-hexen-3-one
Descriptionhex-1-en-3-one belongs to the class of organic compounds known as enones. Enones are compounds containing the enone functional group, with the structure RC(=O)CR'. Based on a literature review very few articles have been published on hex-1-en-3-one.
Structure
Thumb
MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0303833 (1-hexen-3-one)


  Mrv1533004251515152D          

  7  6  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
    1.9520    1.9520    0.0000 O   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
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  4  6  1  0  0  0  0
  6  7  2  0  0  0  0
M  END
Download

3D MOL for HMDB0303833 (1-hexen-3-one)

HMDB0303833
     RDKit          3D
1-hexen-3-one
 17 16  0  0  0  0  0  0  0  0999 V2000
    3.2530   -0.1309    0.8329 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0653    0.4295    0.6601 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0569   -0.2009   -0.1753 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3122   -1.3055   -0.7505 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2865    0.4134   -0.3825 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3913   -0.5514    0.0079 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7035    0.1476   -0.2480 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0193    0.3154    1.4487 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4883   -1.0683    0.3494 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8228    1.3627    1.1423 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3734    1.3305    0.2255 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3796    0.6591   -1.4772 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3682   -1.5032   -0.5128 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3519   -0.7612    1.1011 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7663    1.1075    0.3109 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8959    0.2861   -1.3372 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5013   -0.5302    0.1216 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  3
  2  3  1  0
  3  4  2  0
  3  5  1  0
  5  6  1  0
  6  7  1  0
  1  8  1  0
  1  9  1  0
  2 10  1  0
  5 11  1  0
  5 12  1  0
  6 13  1  0
  6 14  1  0
  7 15  1  0
  7 16  1  0
  7 17  1  0
M  END
Download

3D SDF for HMDB0303833 (1-hexen-3-one)


  Mrv1533004251515152D          

  7  6  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
    1.9520    1.9520    0.0000 O   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
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  4  6  1  0  0  0  0
  6  7  2  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0303833

> <DATABASE_NAME>
hmdb

> <SMILES>
CCCC(=O)C=C

> <INCHI_IDENTIFIER>
InChI=1S/C6H10O/c1-3-5-6(7)4-2/h4H,2-3,5H2,1H3

> <INCHI_KEY>
JTHNLKXLWOXOQK-UHFFFAOYSA-N

> <FORMULA>
C6H10O

> <MOLECULAR_WEIGHT>
98.145

> <EXACT_MASS>
98.073164942

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_ATOM_COUNT>
17

> <JCHEM_AVERAGE_POLARIZABILITY>
11.32802424455821

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

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

> <ALOGPS_LOGP>
1.38

> <JCHEM_LOGP>
2.007677327333333

> <ALOGPS_LOGS>
-1.07

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-4.747387952639567

> <JCHEM_POLAR_SURFACE_AREA>
17.07

> <JCHEM_REFRACTIVITY>
30.0704

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
8.30e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
hex-1-en-3-one

> <JCHEM_VEBER_RULE>
1

$$$$
Download

3D-SDF for HMDB0303833 (1-hexen-3-one)

HMDB0303833
     RDKit          3D
1-hexen-3-one
 17 16  0  0  0  0  0  0  0  0999 V2000
    3.2530   -0.1309    0.8329 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0653    0.4295    0.6601 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0569   -0.2009   -0.1753 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3122   -1.3055   -0.7505 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2865    0.4134   -0.3825 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3913   -0.5514    0.0079 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7035    0.1476   -0.2480 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0193    0.3154    1.4487 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4883   -1.0683    0.3494 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8228    1.3627    1.1423 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3734    1.3305    0.2255 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3796    0.6591   -1.4772 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3682   -1.5032   -0.5128 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3519   -0.7612    1.1011 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7663    1.1075    0.3109 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8959    0.2861   -1.3372 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5013   -0.5302    0.1216 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  3
  2  3  1  0
  3  4  2  0
  3  5  1  0
  5  6  1  0
  6  7  1  0
  1  8  1  0
  1  9  1  0
  2 10  1  0
  5 11  1  0
  5 12  1  0
  6 13  1  0
  6 14  1  0
  7 15  1  0
  7 16  1  0
  7 17  1  0
M  END
Download

PDB for HMDB0303833 (1-hexen-3-one)

HEADER    PROTEIN                                 25-APR-15   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   25-APR-15         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  O   UNK     0       3.644   3.644   0.000  0.00  0.00           O+0
HETATM    6  C   UNK     0       4.977   1.334   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       6.311   2.104   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4                                                       
CONECT    4    3    5    6                                                  
CONECT    5    4                                                            
CONECT    6    4    7                                                       
CONECT    7    6                                                            
MASTER        0    0    0    0    0    0    0    0    7    0   12    0
END
Download

3D PDB for HMDB0303833 (1-hexen-3-one)

COMPND    HMDB0303833
HETATM    1  C1  UNL     1       3.253  -0.131   0.833  1.00  0.00           C  
HETATM    2  C2  UNL     1       2.065   0.429   0.660  1.00  0.00           C  
HETATM    3  C3  UNL     1       1.057  -0.201  -0.175  1.00  0.00           C  
HETATM    4  O1  UNL     1       1.312  -1.306  -0.750  1.00  0.00           O  
HETATM    5  C4  UNL     1      -0.286   0.413  -0.383  1.00  0.00           C  
HETATM    6  C5  UNL     1      -1.391  -0.551   0.008  1.00  0.00           C  
HETATM    7  C6  UNL     1      -2.703   0.148  -0.248  1.00  0.00           C  
HETATM    8  H1  UNL     1       4.019   0.315   1.449  1.00  0.00           H  
HETATM    9  H2  UNL     1       3.488  -1.068   0.349  1.00  0.00           H  
HETATM   10  H3  UNL     1       1.823   1.363   1.142  1.00  0.00           H  
HETATM   11  H4  UNL     1      -0.373   1.330   0.226  1.00  0.00           H  
HETATM   12  H5  UNL     1      -0.380   0.659  -1.477  1.00  0.00           H  
HETATM   13  H6  UNL     1      -1.368  -1.503  -0.513  1.00  0.00           H  
HETATM   14  H7  UNL     1      -1.352  -0.761   1.101  1.00  0.00           H  
HETATM   15  H8  UNL     1      -2.766   1.108   0.311  1.00  0.00           H  
HETATM   16  H9  UNL     1      -2.896   0.286  -1.337  1.00  0.00           H  
HETATM   17  H10 UNL     1      -3.501  -0.530   0.122  1.00  0.00           H  
CONECT    1    2    2    8    9
CONECT    2    3   10
CONECT    3    4    4    5
CONECT    5    6   11   12
CONECT    6    7   13   14
CONECT    7   15   16   17
END
Download

SMILES for HMDB0303833 (1-hexen-3-one)

CCCC(=O)C=C
Download

INCHI for HMDB0303833 (1-hexen-3-one)

InChI=1S/C6H10O/c1-3-5-6(7)4-2/h4H,2-3,5H2,1H3
Download
View in JSmolView Stereo Labels
SynonymsNot Available
Chemical FormulaC6H10O
Average Molecular Weight98.145
Monoisotopic Molecular Weight98.073164942
IUPAC Namehex-1-en-3-one
Traditional Namehex-1-en-3-one
CAS Registry NumberNot Available
SMILES
CCCC(=O)C=C
InChI Identifier
InChI=1S/C6H10O/c1-3-5-6(7)4-2/h4H,2-3,5H2,1H3
InChI KeyJTHNLKXLWOXOQK-UHFFFAOYSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as enones. Enones are compounds containing the enone functional group, with the structure RC(=O)CR'.
KingdomOrganic compounds
Super ClassOrganic oxygen compounds
ClassOrganooxygen compounds
Sub ClassCarbonyl compounds
Direct ParentEnones
Alternative Parents
Substituents
  • Enone
  • Acryloyl-group
  • Ketone
  • Organic oxide
  • Hydrocarbon derivative
  • Aliphatic acyclic compound
Molecular FrameworkAliphatic acyclic compounds
External DescriptorsNot Available
Ontology
Physiological effect
Organoleptic effect
DispositionNot Available
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
logP1.38ALOGPS
logP2.01ChemAxon
logS-1.1ALOGPS
pKa (Strongest Basic)-4.7ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count1ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area17.07 ŲChemAxon
Rotatable Bond Count3ChemAxon
Refractivity30.07 m³·mol⁻¹ChemAxon
Polarizability11.33 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]+124.95932859911
AllCCS[M+H-H2O]+120.49332859911
AllCCS[M+Na]+130.33232859911
AllCCS[M+NH4]+129.12832859911
AllCCS[M-H]-127.91132859911
AllCCS[M+Na-2H]-131.71732859911
AllCCS[M+HCOO]-135.92532859911
DeepCCS[M+H]+125.80130932474
DeepCCS[M-H]-123.04130932474
DeepCCS[M-2H]-159.33830932474
DeepCCS[M+Na]+133.85230932474

Predicted Kovats Retention Indices

Derivatized

Derivative Name / StructureSMILESKovats RI ValueColumn TypeReference
1-hexen-3-one,1TMS,isomer #1C=CC(=CCC)O[Si](C)(C)C1008.1Semi standard non polar33892256
1-hexen-3-one,1TMS,isomer #1C=CC(=CCC)O[Si](C)(C)C968.6Standard non polar33892256
1-hexen-3-one,1TMS,isomer #1C=CC(=CCC)O[Si](C)(C)C1048.9Standard polar33892256
1-hexen-3-one,1TBDMS,isomer #1C=CC(=CCC)O[Si](C)(C)C(C)(C)C1236.2Semi standard non polar33892256
1-hexen-3-one,1TBDMS,isomer #1C=CC(=CCC)O[Si](C)(C)C(C)(C)C1173.8Standard non polar33892256
1-hexen-3-one,1TBDMS,isomer #1C=CC(=CCC)O[Si](C)(C)C(C)(C)C1249.4Standard polar33892256
Spectra

MS/MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 1-hexen-3-one 10V, Positive-QTOFsplash10-0002-9000000000-4611780238867796d5db2019-02-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 1-hexen-3-one 20V, Positive-QTOFsplash10-0002-9000000000-8582eff3e795e31b20532019-02-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 1-hexen-3-one 40V, Positive-QTOFsplash10-0006-9000000000-914d5b24fff1a90441422019-02-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 1-hexen-3-one 10V, Negative-QTOFsplash10-0002-9000000000-b398eb506504ae7a7fc52019-02-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 1-hexen-3-one 20V, Negative-QTOFsplash10-0002-9000000000-5769b7a7248f070b4b032019-02-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 1-hexen-3-one 40V, Negative-QTOFsplash10-0gbc-9000000000-b5b74b1150755478b9f22019-02-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 1-hexen-3-one 10V, Positive-QTOFsplash10-0005-9000000000-860ac35cfb0bdcec3c5e2021-10-21Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 1-hexen-3-one 20V, Positive-QTOFsplash10-000i-9000000000-953664f618ed968280a12021-10-21Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 1-hexen-3-one 40V, Positive-QTOFsplash10-052f-9000000000-b497fc3dcd6d3b253f582021-10-21Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 1-hexen-3-one 10V, Negative-QTOFsplash10-00kb-9000000000-875b5ee09b6fd58ba2332021-10-21Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 1-hexen-3-one 20V, Negative-QTOFsplash10-014j-9000000000-0be2ef2a394518309d0e2021-10-21Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 1-hexen-3-one 40V, Negative-QTOFsplash10-0gb9-9000000000-d220f8119a3bcc0080c52021-10-21Wishart 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 IDFDB029634
KNApSAcK IDNot Available
Chemspider ID14654
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem CompoundNot Available
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 ReferencesNot Available