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Showing metabocard for 1-hepten-3-one (HMDB0303836)

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Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2021-09-24 05:00:55 UTC
Update Date2021-09-24 05:00:55 UTC
HMDB IDHMDB0303836
Secondary Accession NumbersNone
Metabolite Identification
Common Name1-hepten-3-one
Description1-hepten-3-one, also known as N-butylacrolein, belongs to the class of organic compounds known as enones. Enones are compounds containing the enone functional group, with the structure RC(=O)CR'. 1-hepten-3-one is a secondary metabolite. Secondary metabolites are metabolically or physiologically non-essential metabolites that may serve a role as defense or signalling molecules. In some cases they are simply molecules that arise from the incomplete metabolism of other secondary metabolites. Based on a literature review very few articles have been published on 1-hepten-3-one.
Structure
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MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0303836 (1-hepten-3-one)


  Mrv1533007131513572D          

  8  7  0  0  0  0            999 V2000
    1.3480   -0.3020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6349   -0.3020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0625   -0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9204   -0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7770   -0.3020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4914   -0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2059   -0.3020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2059    0.5230    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  3  1  1  0  0  0  0
  4  2  2  0  0  0  0
  5  3  1  0  0  0  0
  6  5  1  0  0  0  0
  7  4  1  0  0  0  0
  7  6  1  0  0  0  0
  8  7  2  0  0  0  0
M  END
Download

3D MOL for HMDB0303836 (1-hepten-3-one)

HMDB0303836
     RDKit          3D
1-hepten-3-one
 20 19  0  0  0  0  0  0  0  0999 V2000
    3.5449    0.5521    0.5439 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3411    0.4668    0.0201 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6748   -0.8186   -0.0906 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2573   -1.8753    0.3236 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3194   -0.8653   -0.6860 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6232   -0.1149    0.2610 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9989   -0.1299   -0.2997 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9945    0.6139    0.5531 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1213    1.4536    0.6744 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0403   -0.3584    0.8908 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8369    1.3470   -0.3289 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3701   -0.4041   -1.6882 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0418   -1.9094   -0.8273 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5263   -0.5497    1.2674 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2430    0.9295    0.3170 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9715    0.4103   -1.2772 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3757   -1.1490   -0.4650 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7337    0.5800    1.6472 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0251    1.6901    0.2361 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9724    0.1316    0.3960 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
  7  8  1  0
  1  9  1  0
  1 10  1  0
  2 11  1  0
  5 12  1  0
  5 13  1  0
  6 14  1  0
  6 15  1  0
  7 16  1  0
  7 17  1  0
  8 18  1  0
  8 19  1  0
  8 20  1  0
M  END
Download

3D SDF for HMDB0303836 (1-hepten-3-one)


  Mrv1533007131513572D          

  8  7  0  0  0  0            999 V2000
    1.3480   -0.3020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6349   -0.3020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0625   -0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9204   -0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7770   -0.3020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4914   -0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2059   -0.3020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2059    0.5230    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  3  1  1  0  0  0  0
  4  2  2  0  0  0  0
  5  3  1  0  0  0  0
  6  5  1  0  0  0  0
  7  4  1  0  0  0  0
  7  6  1  0  0  0  0
  8  7  2  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0303836

> <DATABASE_NAME>
hmdb

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

> <INCHI_IDENTIFIER>
InChI=1S/C7H12O/c1-3-5-6-7(8)4-2/h4H,2-3,5-6H2,1H3

> <INCHI_KEY>
OYLCUJRJCUXQBQ-UHFFFAOYSA-N

> <FORMULA>
C7H12O

> <MOLECULAR_WEIGHT>
112.172

> <EXACT_MASS>
112.088815006

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_ATOM_COUNT>
20

> <JCHEM_AVERAGE_POLARIZABILITY>
13.47525283900173

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

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

> <ALOGPS_LOGP>
1.88

> <JCHEM_LOGP>
2.4522459923333333

> <ALOGPS_LOGS>
-1.59

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-4.747600868869759

> <JCHEM_POLAR_SURFACE_AREA>
17.07

> <JCHEM_REFRACTIVITY>
34.6714

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.86e+00 g/l

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

> <JCHEM_VEBER_RULE>
1

$$$$
Download

3D-SDF for HMDB0303836 (1-hepten-3-one)

HMDB0303836
     RDKit          3D
1-hepten-3-one
 20 19  0  0  0  0  0  0  0  0999 V2000
    3.5449    0.5521    0.5439 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3411    0.4668    0.0201 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6748   -0.8186   -0.0906 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2573   -1.8753    0.3236 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3194   -0.8653   -0.6860 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6232   -0.1149    0.2610 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9989   -0.1299   -0.2997 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9945    0.6139    0.5531 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1213    1.4536    0.6744 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0403   -0.3584    0.8908 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8369    1.3470   -0.3289 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3701   -0.4041   -1.6882 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0418   -1.9094   -0.8273 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5263   -0.5497    1.2674 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2430    0.9295    0.3170 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9715    0.4103   -1.2772 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3757   -1.1490   -0.4650 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7337    0.5800    1.6472 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0251    1.6901    0.2361 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9724    0.1316    0.3960 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
  7  8  1  0
  1  9  1  0
  1 10  1  0
  2 11  1  0
  5 12  1  0
  5 13  1  0
  6 14  1  0
  6 15  1  0
  7 16  1  0
  7 17  1  0
  8 18  1  0
  8 19  1  0
  8 20  1  0
M  END
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PDB for HMDB0303836 (1-hepten-3-one)

HEADER    PROTEIN                                 13-JUL-15   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   13-JUL-15         0                                  
HETATM    1  C   UNK     0       2.516  -0.564   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      10.518  -0.564   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       3.850  -1.334   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       9.185  -1.334   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       5.184  -0.564   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       6.517  -1.334   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       7.851  -0.564   0.000  0.00  0.00           C+0
HETATM    8  O   UNK     0       7.851   0.976   0.000  0.00  0.00           O+0
CONECT    1    3                                                            
CONECT    2    4                                                            
CONECT    3    1    5                                                       
CONECT    4    2    7                                                       
CONECT    5    3    6                                                       
CONECT    6    5    7                                                       
CONECT    7    4    6    8                                                  
CONECT    8    7                                                            
MASTER        0    0    0    0    0    0    0    0    8    0   14    0
END
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3D PDB for HMDB0303836 (1-hepten-3-one)

COMPND    HMDB0303836
HETATM    1  C1  UNL     1       3.545   0.552   0.544  1.00  0.00           C  
HETATM    2  C2  UNL     1       2.341   0.467   0.020  1.00  0.00           C  
HETATM    3  C3  UNL     1       1.675  -0.819  -0.091  1.00  0.00           C  
HETATM    4  O1  UNL     1       2.257  -1.875   0.324  1.00  0.00           O  
HETATM    5  C4  UNL     1       0.319  -0.865  -0.686  1.00  0.00           C  
HETATM    6  C5  UNL     1      -0.623  -0.115   0.261  1.00  0.00           C  
HETATM    7  C6  UNL     1      -1.999  -0.130  -0.300  1.00  0.00           C  
HETATM    8  C7  UNL     1      -2.995   0.614   0.553  1.00  0.00           C  
HETATM    9  H1  UNL     1       4.121   1.454   0.674  1.00  0.00           H  
HETATM   10  H2  UNL     1       4.040  -0.358   0.891  1.00  0.00           H  
HETATM   11  H3  UNL     1       1.837   1.347  -0.329  1.00  0.00           H  
HETATM   12  H4  UNL     1       0.370  -0.404  -1.688  1.00  0.00           H  
HETATM   13  H5  UNL     1      -0.042  -1.909  -0.827  1.00  0.00           H  
HETATM   14  H6  UNL     1      -0.526  -0.550   1.267  1.00  0.00           H  
HETATM   15  H7  UNL     1      -0.243   0.929   0.317  1.00  0.00           H  
HETATM   16  H8  UNL     1      -1.971   0.410  -1.277  1.00  0.00           H  
HETATM   17  H9  UNL     1      -2.376  -1.149  -0.465  1.00  0.00           H  
HETATM   18  H10 UNL     1      -2.734   0.580   1.647  1.00  0.00           H  
HETATM   19  H11 UNL     1      -3.025   1.690   0.236  1.00  0.00           H  
HETATM   20  H12 UNL     1      -3.972   0.132   0.396  1.00  0.00           H  
CONECT    1    2    2    9   10
CONECT    2    3   11
CONECT    3    4    4    5
CONECT    5    6   12   13
CONECT    6    7   14   15
CONECT    7    8   16   17
CONECT    8   18   19   20
END
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SMILES for HMDB0303836 (1-hepten-3-one)

CCCCC(=O)C=C
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INCHI for HMDB0303836 (1-hepten-3-one)

InChI=1S/C7H12O/c1-3-5-6-7(8)4-2/h4H,2-3,5-6H2,1H3
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View in JSmolView Stereo Labels
Synonyms
ValueSource
N-ButylacroleinChEBI
Vinyl butyl ketoneChEBI
Chemical FormulaC7H12O
Average Molecular Weight112.172
Monoisotopic Molecular Weight112.088815006
IUPAC Namehept-1-en-3-one
Traditional Namehept-1-en-3-one
CAS Registry NumberNot Available
SMILES
CCCCC(=O)C=C
InChI Identifier
InChI=1S/C7H12O/c1-3-5-6-7(8)4-2/h4H,2-3,5-6H2,1H3
InChI KeyOYLCUJRJCUXQBQ-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 Descriptors
Ontology
Physiological effect
Organoleptic effect
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
logP1.88ALOGPS
logP2.45ChemAxon
logS-1.6ALOGPS
pKa (Strongest Basic)-4.7ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count1ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area17.07 ŲChemAxon
Rotatable Bond Count4ChemAxon
Refractivity34.67 m³·mol⁻¹ChemAxon
Polarizability13.48 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]+128.31832859911
AllCCS[M+H-H2O]+123.94632859911
AllCCS[M+Na]+133.57432859911
AllCCS[M+NH4]+132.39732859911
AllCCS[M-H]-130.29632859911
AllCCS[M+Na-2H]-133.48532859911
AllCCS[M+HCOO]-137.02932859911
DeepCCS[M+H]+128.98830932474
DeepCCS[M-H]-126.18730932474
DeepCCS[M-2H]-162.72130932474
DeepCCS[M+Na]+137.38530932474

Predicted Kovats Retention Indices

Derivatized

Derivative Name / StructureSMILESKovats RI ValueColumn TypeReference
1-hepten-3-one,1TMS,isomer #1C=CC(=CCCC)O[Si](C)(C)C1093.4Semi standard non polar33892256
1-hepten-3-one,1TMS,isomer #1C=CC(=CCCC)O[Si](C)(C)C1052.6Standard non polar33892256
1-hepten-3-one,1TMS,isomer #1C=CC(=CCCC)O[Si](C)(C)C1121.3Standard polar33892256
1-hepten-3-one,1TBDMS,isomer #1C=CC(=CCCC)O[Si](C)(C)C(C)(C)C1328.8Semi standard non polar33892256
1-hepten-3-one,1TBDMS,isomer #1C=CC(=CCCC)O[Si](C)(C)C(C)(C)C1251.5Standard non polar33892256
1-hepten-3-one,1TBDMS,isomer #1C=CC(=CCCC)O[Si](C)(C)C(C)(C)C1319.8Standard polar33892256
Spectra

MS/MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 1-hepten-3-one 10V, Positive-QTOFsplash10-03di-2900000000-c8468557a716d7bfe5332019-02-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 1-hepten-3-one 20V, Positive-QTOFsplash10-08fu-9400000000-9c19dea78d4587fc88d92019-02-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 1-hepten-3-one 40V, Positive-QTOFsplash10-0a4l-9000000000-ab6c390f8fd340e3ca572019-02-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 1-hepten-3-one 10V, Negative-QTOFsplash10-03di-1900000000-24ad7d2940db7b8b7d5b2019-02-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 1-hepten-3-one 20V, Negative-QTOFsplash10-03di-6900000000-9b816887ce0ee27026922019-02-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 1-hepten-3-one 40V, Negative-QTOFsplash10-014i-9000000000-3183585ebdbf7cff8efa2019-02-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 1-hepten-3-one 10V, Positive-QTOFsplash10-0a4i-9100000000-74557b772c5fff62ddc82021-10-21Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 1-hepten-3-one 20V, Positive-QTOFsplash10-0a4i-9000000000-aebb530685a222e453192021-10-21Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 1-hepten-3-one 40V, Positive-QTOFsplash10-0pb9-9000000000-c7e6303664cc58459eab2021-10-21Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 1-hepten-3-one 10V, Negative-QTOFsplash10-03di-0900000000-cc1b76045a872ef7ae942021-10-21Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 1-hepten-3-one 20V, Negative-QTOFsplash10-0j59-9300000000-4a7de6b186233886f6d82021-10-21Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 1-hepten-3-one 40V, Negative-QTOFsplash10-0gb9-9000000000-b673238c513be20dcddf2021-10-21Wishart 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 IDFDB029640
KNApSAcK IDC00011626
Chemspider ID453952
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem CompoundNot Available
PDB IDNot Available
ChEBI ID87567
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB IDNot Available
Good Scents IDrw1551411
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Not Available
General ReferencesNot Available