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Showing metabocard for 4-ethyl-6-hepten-3-one (HMDB0303861)

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Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2021-09-24 05:12:29 UTC
Update Date2021-09-24 05:12:29 UTC
HMDB IDHMDB0303861
Secondary Accession NumbersNone
Metabolite Identification
Common Name4-ethyl-6-hepten-3-one
Description4-ethyl-6-hepten-3-one belongs to the class of organic compounds known as ketones. These are organic compounds in which a carbonyl group is bonded to two carbon atoms R2C=O (neither R may be a hydrogen atom). Ketones that have one or more alpha-hydrogen atoms undergo keto-enol tautomerization, the tautomer being an enol. Based on a literature review very few articles have been published on 4-ethyl-6-hepten-3-one.
Structure
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MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0303861 (4-ethyl-6-hepten-3-one)


  Mrv1533007131513592D          

 10  9  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
    4.2059   -1.9520    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
    3.4914   -1.5395    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
  4  1  2  0  0  0  0
  5  2  1  0  0  0  0
  6  3  1  0  0  0  0
  7  4  1  0  0  0  0
  8  5  1  0  0  0  0
  8  7  1  0  0  0  0
  9  6  1  0  0  0  0
  9  8  1  0  0  0  0
 10  9  2  0  0  0  0
M  END
Download

3D MOL for HMDB0303861 (4-ethyl-6-hepten-3-one)

HMDB0303861
     RDKit          3D
4-ethyl-6-hepten-3-one
 26 25  0  0  0  0  0  0  0  0999 V2000
   -2.3753   -2.4737   -0.9779 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5149   -1.8862   -0.1406 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6117   -0.4507    0.0567 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4788    0.4155   -0.3159 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9838    1.8458    0.0195 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0333    2.8822   -0.2916 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8277    0.1850    0.2762 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2813    1.1255    0.9638 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7065   -0.9814    0.1944 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0572   -0.7446    0.8703 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3276   -3.5360   -1.1441 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1347   -1.9143   -1.5071 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8201   -2.5417    0.3300 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8191   -0.3045    1.1717 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5301   -0.0689   -0.4837 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3409    0.4561   -1.4404 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8668    1.9912   -0.6319 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2837    1.8512    1.0896 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4531    3.2866    0.6664 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8256    2.4327   -0.9144 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4543    3.7076   -0.8524 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2883   -1.8143    0.8038 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8933   -1.3147   -0.8615 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3943    0.3018    0.7650 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0201   -0.9915    1.9572 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7610   -1.4588    0.3969 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  3
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  4  7  1  0
  7  8  2  0
  7  9  1  0
  9 10  1  0
  1 11  1  0
  1 12  1  0
  2 13  1  0
  3 14  1  0
  3 15  1  0
  4 16  1  0
  5 17  1  0
  5 18  1  0
  6 19  1  0
  6 20  1  0
  6 21  1  0
  9 22  1  0
  9 23  1  0
 10 24  1  0
 10 25  1  0
 10 26  1  0
M  END
Download

3D SDF for HMDB0303861 (4-ethyl-6-hepten-3-one)


  Mrv1533007131513592D          

 10  9  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
    4.2059   -1.9520    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
    3.4914   -1.5395    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
  4  1  2  0  0  0  0
  5  2  1  0  0  0  0
  6  3  1  0  0  0  0
  7  4  1  0  0  0  0
  8  5  1  0  0  0  0
  8  7  1  0  0  0  0
  9  6  1  0  0  0  0
  9  8  1  0  0  0  0
 10  9  2  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0303861

> <DATABASE_NAME>
hmdb

> <SMILES>
CCC(CC=C)C(=O)CC

> <INCHI_IDENTIFIER>
InChI=1S/C9H16O/c1-4-7-8(5-2)9(10)6-3/h4,8H,1,5-7H2,2-3H3

> <INCHI_KEY>
SUOMOGSVQCEXBO-UHFFFAOYSA-N

> <FORMULA>
C9H16O

> <MOLECULAR_WEIGHT>
140.226

> <EXACT_MASS>
140.120115135

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_ATOM_COUNT>
26

> <JCHEM_AVERAGE_POLARIZABILITY>
17.009589333867492

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
4-ethylhept-6-en-3-one

> <ALOGPS_LOGP>
2.75

> <JCHEM_LOGP>
3.0800557893333327

> <ALOGPS_LOGS>
-2.79

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-7.41154864271083

> <JCHEM_POLAR_SURFACE_AREA>
17.07

> <JCHEM_REFRACTIVITY>
43.870200000000004

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.28e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
4-ethylhept-6-en-3-one

> <JCHEM_VEBER_RULE>
1

$$$$
Download

3D-SDF for HMDB0303861 (4-ethyl-6-hepten-3-one)

HMDB0303861
     RDKit          3D
4-ethyl-6-hepten-3-one
 26 25  0  0  0  0  0  0  0  0999 V2000
   -2.3753   -2.4737   -0.9779 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5149   -1.8862   -0.1406 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6117   -0.4507    0.0567 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4788    0.4155   -0.3159 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9838    1.8458    0.0195 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0333    2.8822   -0.2916 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8277    0.1850    0.2762 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2813    1.1255    0.9638 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7065   -0.9814    0.1944 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0572   -0.7446    0.8703 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3276   -3.5360   -1.1441 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1347   -1.9143   -1.5071 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8201   -2.5417    0.3300 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8191   -0.3045    1.1717 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5301   -0.0689   -0.4837 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3409    0.4561   -1.4404 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8668    1.9912   -0.6319 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2837    1.8512    1.0896 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4531    3.2866    0.6664 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8256    2.4327   -0.9144 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4543    3.7076   -0.8524 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2883   -1.8143    0.8038 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8933   -1.3147   -0.8615 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3943    0.3018    0.7650 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0201   -0.9915    1.9572 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7610   -1.4588    0.3969 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  3
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  4  7  1  0
  7  8  2  0
  7  9  1  0
  9 10  1  0
  1 11  1  0
  1 12  1  0
  2 13  1  0
  3 14  1  0
  3 15  1  0
  4 16  1  0
  5 17  1  0
  5 18  1  0
  6 19  1  0
  6 20  1  0
  6 21  1  0
  9 22  1  0
  9 23  1  0
 10 24  1  0
 10 25  1  0
 10 26  1  0
M  END
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PDB for HMDB0303861 (4-ethyl-6-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       7.851  -3.644   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      10.518  -0.564   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       3.850  -1.334   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       6.517  -2.874   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       9.185  -1.334   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       5.184  -0.564   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       6.517  -1.334   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       7.851  -0.564   0.000  0.00  0.00           C+0
HETATM   10  O   UNK     0       7.851   0.976   0.000  0.00  0.00           O+0
CONECT    1    4                                                            
CONECT    2    5                                                            
CONECT    3    6                                                            
CONECT    4    1    7                                                       
CONECT    5    2    8                                                       
CONECT    6    3    9                                                       
CONECT    7    4    8                                                       
CONECT    8    5    7    9                                                  
CONECT    9    6    8   10                                                  
CONECT   10    9                                                            
MASTER        0    0    0    0    0    0    0    0   10    0   18    0
END
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3D PDB for HMDB0303861 (4-ethyl-6-hepten-3-one)

COMPND    HMDB0303861
HETATM    1  C1  UNL     1      -2.375  -2.474  -0.978  1.00  0.00           C  
HETATM    2  C2  UNL     1      -1.515  -1.886  -0.141  1.00  0.00           C  
HETATM    3  C3  UNL     1      -1.612  -0.451   0.057  1.00  0.00           C  
HETATM    4  C4  UNL     1      -0.479   0.415  -0.316  1.00  0.00           C  
HETATM    5  C5  UNL     1      -0.984   1.846   0.019  1.00  0.00           C  
HETATM    6  C6  UNL     1       0.033   2.882  -0.292  1.00  0.00           C  
HETATM    7  C7  UNL     1       0.828   0.185   0.276  1.00  0.00           C  
HETATM    8  O1  UNL     1       1.281   1.126   0.964  1.00  0.00           O  
HETATM    9  C8  UNL     1       1.707  -0.981   0.194  1.00  0.00           C  
HETATM   10  C9  UNL     1       3.057  -0.745   0.870  1.00  0.00           C  
HETATM   11  H1  UNL     1      -2.328  -3.536  -1.144  1.00  0.00           H  
HETATM   12  H2  UNL     1      -3.135  -1.914  -1.507  1.00  0.00           H  
HETATM   13  H3  UNL     1      -0.820  -2.542   0.330  1.00  0.00           H  
HETATM   14  H4  UNL     1      -1.819  -0.305   1.172  1.00  0.00           H  
HETATM   15  H5  UNL     1      -2.530  -0.069  -0.484  1.00  0.00           H  
HETATM   16  H6  UNL     1      -0.341   0.456  -1.440  1.00  0.00           H  
HETATM   17  H7  UNL     1      -1.867   1.991  -0.632  1.00  0.00           H  
HETATM   18  H8  UNL     1      -1.284   1.851   1.090  1.00  0.00           H  
HETATM   19  H9  UNL     1       0.453   3.287   0.666  1.00  0.00           H  
HETATM   20  H10 UNL     1       0.826   2.433  -0.914  1.00  0.00           H  
HETATM   21  H11 UNL     1      -0.454   3.708  -0.852  1.00  0.00           H  
HETATM   22  H12 UNL     1       1.288  -1.814   0.804  1.00  0.00           H  
HETATM   23  H13 UNL     1       1.893  -1.315  -0.862  1.00  0.00           H  
HETATM   24  H14 UNL     1       3.394   0.302   0.765  1.00  0.00           H  
HETATM   25  H15 UNL     1       3.020  -0.992   1.957  1.00  0.00           H  
HETATM   26  H16 UNL     1       3.761  -1.459   0.397  1.00  0.00           H  
CONECT    1    2    2   11   12
CONECT    2    3   13
CONECT    3    4   14   15
CONECT    4    5    7   16
CONECT    5    6   17   18
CONECT    6   19   20   21
CONECT    7    8    8    9
CONECT    9   10   22   23
CONECT   10   24   25   26
END
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SMILES for HMDB0303861 (4-ethyl-6-hepten-3-one)

CCC(CC=C)C(=O)CC
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INCHI for HMDB0303861 (4-ethyl-6-hepten-3-one)

InChI=1S/C9H16O/c1-4-7-8(5-2)9(10)6-3/h4,8H,1,5-7H2,2-3H3
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View in JSmolView Stereo Labels
SynonymsNot Available
Chemical FormulaC9H16O
Average Molecular Weight140.226
Monoisotopic Molecular Weight140.120115135
IUPAC Name4-ethylhept-6-en-3-one
Traditional Name4-ethylhept-6-en-3-one
CAS Registry NumberNot Available
SMILES
CCC(CC=C)C(=O)CC
InChI Identifier
InChI=1S/C9H16O/c1-4-7-8(5-2)9(10)6-3/h4,8H,1,5-7H2,2-3H3
InChI KeySUOMOGSVQCEXBO-UHFFFAOYSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as ketones. These are organic compounds in which a carbonyl group is bonded to two carbon atoms R2C=O (neither R may be a hydrogen atom). Ketones that have one or more alpha-hydrogen atoms undergo keto-enol tautomerization, the tautomer being an enol.
KingdomOrganic compounds
Super ClassOrganic oxygen compounds
ClassOrganooxygen compounds
Sub ClassCarbonyl compounds
Direct ParentKetones
Alternative Parents
Substituents
  • Ketone
  • Organic oxide
  • Hydrocarbon derivative
  • Aliphatic acyclic compound
Molecular FrameworkAliphatic acyclic compounds
External DescriptorsNot Available
Ontology
Not AvailableNot 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
logP2.75ALOGPS
logP3.08ChemAxon
logS-2.8ALOGPS
pKa (Strongest Basic)-7.4ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count1ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area17.07 ŲChemAxon
Rotatable Bond Count5ChemAxon
Refractivity43.87 m³·mol⁻¹ChemAxon
Polarizability17.01 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]+135.96932859911
AllCCS[M+H-H2O]+131.8332859911
AllCCS[M+Na]+140.93932859911
AllCCS[M+NH4]+139.82632859911
AllCCS[M-H]-136.08532859911
AllCCS[M+Na-2H]-138.47532859911
AllCCS[M+HCOO]-141.1632859911
DeepCCS[M+H]+132.08930932474
DeepCCS[M-H]-128.44330932474
DeepCCS[M-2H]-165.92930932474
DeepCCS[M+Na]+141.16130932474

Predicted Kovats Retention Indices

Derivatized

Derivative Name / StructureSMILESKovats RI ValueColumn TypeReference
4-ethyl-6-hepten-3-one,1TMS,isomer #1C=CCC(CC)=C(CC)O[Si](C)(C)C1216.0Semi standard non polar33892256
4-ethyl-6-hepten-3-one,1TMS,isomer #1C=CCC(CC)=C(CC)O[Si](C)(C)C1200.3Standard non polar33892256
4-ethyl-6-hepten-3-one,1TMS,isomer #1C=CCC(CC)=C(CC)O[Si](C)(C)C1187.8Standard polar33892256
4-ethyl-6-hepten-3-one,1TMS,isomer #2C=CCC(CC)C(=CC)O[Si](C)(C)C1146.5Semi standard non polar33892256
4-ethyl-6-hepten-3-one,1TMS,isomer #2C=CCC(CC)C(=CC)O[Si](C)(C)C1142.0Standard non polar33892256
4-ethyl-6-hepten-3-one,1TMS,isomer #2C=CCC(CC)C(=CC)O[Si](C)(C)C1249.8Standard polar33892256
4-ethyl-6-hepten-3-one,1TBDMS,isomer #1C=CCC(CC)=C(CC)O[Si](C)(C)C(C)(C)C1425.7Semi standard non polar33892256
4-ethyl-6-hepten-3-one,1TBDMS,isomer #1C=CCC(CC)=C(CC)O[Si](C)(C)C(C)(C)C1395.9Standard non polar33892256
4-ethyl-6-hepten-3-one,1TBDMS,isomer #1C=CCC(CC)=C(CC)O[Si](C)(C)C(C)(C)C1386.2Standard polar33892256
4-ethyl-6-hepten-3-one,1TBDMS,isomer #2C=CCC(CC)C(=CC)O[Si](C)(C)C(C)(C)C1379.5Semi standard non polar33892256
4-ethyl-6-hepten-3-one,1TBDMS,isomer #2C=CCC(CC)C(=CC)O[Si](C)(C)C(C)(C)C1345.1Standard non polar33892256
4-ethyl-6-hepten-3-one,1TBDMS,isomer #2C=CCC(CC)C(=CC)O[Si](C)(C)C(C)(C)C1424.5Standard polar33892256
Spectra

MS/MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 4-ethyl-6-hepten-3-one 10V, Positive-QTOFsplash10-0006-0900000000-5a0cfca2d716c55e149d2019-02-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 4-ethyl-6-hepten-3-one 20V, Positive-QTOFsplash10-0006-6900000000-8aac1f4ba3e9b29d14702019-02-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 4-ethyl-6-hepten-3-one 40V, Positive-QTOFsplash10-0006-9000000000-321282a92d819b5083532019-02-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 4-ethyl-6-hepten-3-one 10V, Negative-QTOFsplash10-000i-0900000000-755d70210bbee3f4e7422019-02-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 4-ethyl-6-hepten-3-one 20V, Negative-QTOFsplash10-000i-1900000000-feaa56db8d786991ade22019-02-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 4-ethyl-6-hepten-3-one 40V, Negative-QTOFsplash10-00rt-9200000000-e70956af1f434f9f2a502019-02-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 4-ethyl-6-hepten-3-one 10V, Positive-QTOFsplash10-000x-9000000000-3dc647e60d8d65c12d2f2021-10-21Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 4-ethyl-6-hepten-3-one 20V, Positive-QTOFsplash10-0a5a-9000000000-808dc6ed8c0df981748d2021-10-21Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 4-ethyl-6-hepten-3-one 40V, Positive-QTOFsplash10-0a4l-9000000000-89fab3e52f88a33060c22021-10-21Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 4-ethyl-6-hepten-3-one 10V, Negative-QTOFsplash10-000i-1900000000-2911739b6fdeb8c55b842021-10-21Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 4-ethyl-6-hepten-3-one 20V, Negative-QTOFsplash10-053r-9200000000-22ae94aaf24219ecf3012021-10-21Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 4-ethyl-6-hepten-3-one 40V, Negative-QTOFsplash10-0a4i-9000000000-105002e30cec61ff59a02021-10-21Wishart 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 IDFDB029679
KNApSAcK IDNot Available
Chemspider ID21417647
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound15273629
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