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Showing metabocard for 7-Methyl-3-octen-2-one (HMDB0039461)

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Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2012-09-12 00:55:41 UTC
Update Date2023-02-21 17:26:58 UTC
HMDB IDHMDB0039461
Secondary Accession Numbers
  • HMDB39461
Metabolite Identification
Common Name7-Methyl-3-octen-2-one
Description7-Methyl-3-octen-2-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'. 7-Methyl-3-octen-2-one is a floral and fruity tasting compound. 7-Methyl-3-octen-2-one has been detected, but not quantified in, milk and milk products. This could make 7-methyl-3-octen-2-one a potential biomarker for the consumption of these foods. Based on a literature review very few articles have been published on 7-Methyl-3-octen-2-one.
Structure
Data?1677000418
MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0039461 (7-Methyl-3-octen-2-one)


  Mrv0541 02241219372D          

 10  9  0  0  0  0            999 V2000
   -2.5012    0.2062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7865   -0.2061    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0719    0.2062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7865   -1.0307    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3573   -0.2061    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3573    0.2062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0719   -0.2061    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7865    0.2062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5012   -0.2061    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7865    1.0307    0.0000 O   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
  2  4  1  0  0  0  0
  3  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  2  0  0  0  0
M  END
Download

3D MOL for HMDB0039461 (7-Methyl-3-octen-2-one)

HMDB0039461
     RDKit          3D
7-Methyl-3-octen-2-one
 26 25  0  0  0  0  0  0  0  0999 V2000
    3.9950   -0.8699    0.5270 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0581   -0.7678   -0.6149 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3962   -1.1960   -1.7262 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7297   -0.1691   -0.4667 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2930    0.3082    0.6747 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0412    0.9217    1.0171 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0534    1.0849    0.0768 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7396   -0.0690   -0.5175 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8266    0.5249   -1.4450 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5021   -0.9344    0.4481 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0050   -1.1149    0.2125 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6140   -1.6210    1.2793 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0171    0.1348    1.0434 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0658   -0.0849   -1.3114 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0309    0.2105    1.4989 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2998    1.9711    1.4010 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3140    0.4407    1.9707 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7613    1.7622   -0.7780 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8510    1.7177    0.5847 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1087   -0.6556   -1.1963 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4672   -0.3022   -1.7731 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3487    1.0897   -2.2587 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4326    1.1745   -0.7681 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1045   -0.9018    1.4772 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5789   -0.6742    0.5175 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4573   -1.9802    0.0657 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  2  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  8 10  1  0
  1 11  1  0
  1 12  1  0
  1 13  1  0
  4 14  1  0
  5 15  1  0
  6 16  1  0
  6 17  1  0
  7 18  1  0
  7 19  1  0
  8 20  1  0
  9 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 HMDB0039461 (7-Methyl-3-octen-2-one)


  Mrv0541 02241219372D          

 10  9  0  0  0  0            999 V2000
   -2.5012    0.2062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7865   -0.2061    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0719    0.2062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7865   -1.0307    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3573   -0.2061    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3573    0.2062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0719   -0.2061    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7865    0.2062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5012   -0.2061    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7865    1.0307    0.0000 O   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
  2  4  1  0  0  0  0
  3  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  2  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0039461

> <DATABASE_NAME>
hmdb

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

> <INCHI_IDENTIFIER>
InChI=1S/C9H16O/c1-8(2)6-4-5-7-9(3)10/h5,7-8H,4,6H2,1-3H3/b7-5+

> <INCHI_KEY>
QFSMRIFNMXHJQK-FNORWQNLSA-N

> <FORMULA>
C9H16O

> <MOLECULAR_WEIGHT>
140.2227

> <EXACT_MASS>
140.120115134

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_AVERAGE_POLARIZABILITY>
17.713645879305965

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(3E)-7-methyloct-3-en-2-one

> <ALOGPS_LOGP>
2.85

> <JCHEM_LOGP>
2.8699329013333332

> <ALOGPS_LOGS>
-2.59

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
19.851332576763706

> <JCHEM_PKA_STRONGEST_BASIC>
-4.568802312537407

> <JCHEM_POLAR_SURFACE_AREA>
17.07

> <JCHEM_REFRACTIVITY>
44.8676

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.58e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(3E)-7-methyloct-3-en-2-one

> <JCHEM_VEBER_RULE>
1

$$$$
Download

3D-SDF for HMDB0039461 (7-Methyl-3-octen-2-one)

HMDB0039461
     RDKit          3D
7-Methyl-3-octen-2-one
 26 25  0  0  0  0  0  0  0  0999 V2000
    3.9950   -0.8699    0.5270 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0581   -0.7678   -0.6149 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3962   -1.1960   -1.7262 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7297   -0.1691   -0.4667 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2930    0.3082    0.6747 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0412    0.9217    1.0171 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0534    1.0849    0.0768 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7396   -0.0690   -0.5175 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8266    0.5249   -1.4450 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5021   -0.9344    0.4481 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0050   -1.1149    0.2125 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6140   -1.6210    1.2793 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0171    0.1348    1.0434 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0658   -0.0849   -1.3114 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0309    0.2105    1.4989 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2998    1.9711    1.4010 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3140    0.4407    1.9707 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7613    1.7622   -0.7780 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8510    1.7177    0.5847 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1087   -0.6556   -1.1963 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4672   -0.3022   -1.7731 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3487    1.0897   -2.2587 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4326    1.1745   -0.7681 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1045   -0.9018    1.4772 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5789   -0.6742    0.5175 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4573   -1.9802    0.0657 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  2  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  8 10  1  0
  1 11  1  0
  1 12  1  0
  1 13  1  0
  4 14  1  0
  5 15  1  0
  6 16  1  0
  6 17  1  0
  7 18  1  0
  7 19  1  0
  8 20  1  0
  9 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

PDB for HMDB0039461 (7-Methyl-3-octen-2-one)

HEADER    PROTEIN                                 24-FEB-12   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   24-FEB-12         0                                  
HETATM    1  C   UNK     0      -4.669   0.385   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -3.335  -0.385   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -2.001   0.385   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -3.335  -1.924   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -0.667  -0.385   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       0.667   0.385   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       2.001  -0.385   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       3.335   0.385   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       4.669  -0.385   0.000  0.00  0.00           C+0
HETATM   10  O   UNK     0       3.335   1.924   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3    4                                                  
CONECT    3    2    5                                                       
CONECT    4    2                                                            
CONECT    5    3    6                                                       
CONECT    6    5    7                                                       
CONECT    7    6    8                                                       
CONECT    8    7    9   10                                                  
CONECT    9    8                                                            
CONECT   10    8                                                            
MASTER        0    0    0    0    0    0    0    0   10    0   18    0
END
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3D PDB for HMDB0039461 (7-Methyl-3-octen-2-one)

COMPND    HMDB0039461
HETATM    1  C1  UNL     1       3.995  -0.870   0.527  1.00  0.00           C  
HETATM    2  C2  UNL     1       3.058  -0.768  -0.615  1.00  0.00           C  
HETATM    3  O1  UNL     1       3.396  -1.196  -1.726  1.00  0.00           O  
HETATM    4  C3  UNL     1       1.730  -0.169  -0.467  1.00  0.00           C  
HETATM    5  C4  UNL     1       1.293   0.308   0.675  1.00  0.00           C  
HETATM    6  C5  UNL     1       0.041   0.922   1.017  1.00  0.00           C  
HETATM    7  C6  UNL     1      -1.053   1.085   0.077  1.00  0.00           C  
HETATM    8  C7  UNL     1      -1.740  -0.069  -0.518  1.00  0.00           C  
HETATM    9  C8  UNL     1      -2.827   0.525  -1.445  1.00  0.00           C  
HETATM   10  C9  UNL     1      -2.502  -0.934   0.448  1.00  0.00           C  
HETATM   11  H1  UNL     1       5.005  -1.115   0.212  1.00  0.00           H  
HETATM   12  H2  UNL     1       3.614  -1.621   1.279  1.00  0.00           H  
HETATM   13  H3  UNL     1       4.017   0.135   1.043  1.00  0.00           H  
HETATM   14  H4  UNL     1       1.066  -0.085  -1.311  1.00  0.00           H  
HETATM   15  H5  UNL     1       2.031   0.210   1.499  1.00  0.00           H  
HETATM   16  H6  UNL     1       0.300   1.971   1.401  1.00  0.00           H  
HETATM   17  H7  UNL     1      -0.314   0.441   1.971  1.00  0.00           H  
HETATM   18  H8  UNL     1      -0.761   1.762  -0.778  1.00  0.00           H  
HETATM   19  H9  UNL     1      -1.851   1.718   0.585  1.00  0.00           H  
HETATM   20  H10 UNL     1      -1.109  -0.656  -1.196  1.00  0.00           H  
HETATM   21  H11 UNL     1      -3.467  -0.302  -1.773  1.00  0.00           H  
HETATM   22  H12 UNL     1      -2.349   1.090  -2.259  1.00  0.00           H  
HETATM   23  H13 UNL     1      -3.433   1.174  -0.768  1.00  0.00           H  
HETATM   24  H14 UNL     1      -2.104  -0.902   1.477  1.00  0.00           H  
HETATM   25  H15 UNL     1      -3.579  -0.674   0.517  1.00  0.00           H  
HETATM   26  H16 UNL     1      -2.457  -1.980   0.066  1.00  0.00           H  
CONECT    1    2   11   12   13
CONECT    2    3    3    4
CONECT    4    5    5   14
CONECT    5    6   15
CONECT    6    7   16   17
CONECT    7    8   18   19
CONECT    8    9   10   20
CONECT    9   21   22   23
CONECT   10   24   25   26
END
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SMILES for HMDB0039461 (7-Methyl-3-octen-2-one)

CC(C)CC\C=C\C(C)=O
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INCHI for HMDB0039461 (7-Methyl-3-octen-2-one)

InChI=1S/C9H16O/c1-8(2)6-4-5-7-9(3)10/h5,7-8H,4,6H2,1-3H3/b7-5+
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View in JSmolView Stereo Labels
Synonyms
ValueSource
(3E)-7-Methyl-3-octen-2-oneHMDB
7-Methyloct-3-en-2-oneHMDB
FEMA 3868HMDB
Chemical FormulaC9H16O
Average Molecular Weight140.2227
Monoisotopic Molecular Weight140.120115134
IUPAC Name(3E)-7-methyloct-3-en-2-one
Traditional Name(3E)-7-methyloct-3-en-2-one
CAS Registry Number33046-81-0
SMILES
CC(C)CC\C=C\C(C)=O
InChI Identifier
InChI=1S/C9H16O/c1-8(2)6-4-5-7-9(3)10/h5,7-8H,4,6H2,1-3H3/b7-5+
InChI KeyQFSMRIFNMXHJQK-FNORWQNLSA-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
Disposition
Biological locationRoute of exposureSource
ProcessNot Available
Role
Biological roleIndustrial application
Physical Properties
StateNot Available
Experimental Molecular Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling Point198.00 °C. @ 760.00 mm HgThe Good Scents Company Information System
Water Solubility0The Good Scents Company Information System
LogP2.504 (est)The Good Scents Company Information System
Experimental Chromatographic PropertiesNot Available
Predicted Molecular Properties
PropertyValueSource
Water Solubility0.36 g/LALOGPS
logP2.85ALOGPS
logP2.87ChemAxon
logS-2.6ALOGPS
pKa (Strongest Acidic)19.85ChemAxon
pKa (Strongest Basic)-4.6ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count1ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area17.07 ŲChemAxon
Rotatable Bond Count4ChemAxon
Refractivity44.87 m³·mol⁻¹ChemAxon
Polarizability17.71 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
DeepCCS[M+H]+139.96330932474
DeepCCS[M-H]-137.31830932474
DeepCCS[M-2H]-174.00630932474
DeepCCS[M+Na]+149.07930932474
AllCCS[M+H]+133.232859911
AllCCS[M+H-H2O]+129.132859911
AllCCS[M+NH4]+137.132859911
AllCCS[M+Na]+138.232859911
AllCCS[M-H]-136.032859911
AllCCS[M+Na-2H]-138.432859911
AllCCS[M+HCOO]-141.032859911

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
7-Methyl-3-octen-2-oneCC(C)CC\C=C\C(C)=O1374.3Standard polar33892256
7-Methyl-3-octen-2-oneCC(C)CC\C=C\C(C)=O1071.4Standard non polar33892256
7-Methyl-3-octen-2-oneCC(C)CC\C=C\C(C)=O1107.1Semi standard non polar33892256

Derivatized

Derivative Name / StructureSMILESKovats RI ValueColumn TypeReference
7-Methyl-3-octen-2-one,1TMS,isomer #1C=C(/C=C/CCC(C)C)O[Si](C)(C)C1247.4Semi standard non polar33892256
7-Methyl-3-octen-2-one,1TMS,isomer #1C=C(/C=C/CCC(C)C)O[Si](C)(C)C1259.1Standard non polar33892256
7-Methyl-3-octen-2-one,1TBDMS,isomer #1C=C(/C=C/CCC(C)C)O[Si](C)(C)C(C)(C)C1479.1Semi standard non polar33892256
7-Methyl-3-octen-2-one,1TBDMS,isomer #1C=C(/C=C/CCC(C)C)O[Si](C)(C)C(C)(C)C1469.6Standard non polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted GC-MSPredicted GC-MS Spectrum - 7-Methyl-3-octen-2-one GC-MS (Non-derivatized) - 70eV, Positivesplash10-000x-9100000000-cba029204e8eacfa7a442017-09-01Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 7-Methyl-3-octen-2-one GC-MS (Non-derivatized) - 70eV, PositiveNot Available2021-10-12Wishart LabView Spectrum

MS/MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 7-Methyl-3-octen-2-one 10V, Positive-QTOFsplash10-006x-2900000000-770fcffb6b3c0cea3c512016-08-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 7-Methyl-3-octen-2-one 20V, Positive-QTOFsplash10-00ec-9600000000-1e87c70ca7313204f9352016-08-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 7-Methyl-3-octen-2-one 40V, Positive-QTOFsplash10-0apl-9000000000-c34e50b120b08fc864d02016-08-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 7-Methyl-3-octen-2-one 10V, Negative-QTOFsplash10-000i-1900000000-4baf08b51b4a2fe898f02016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 7-Methyl-3-octen-2-one 20V, Negative-QTOFsplash10-000i-4900000000-ca1ee6f0af4a0f06ae0c2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 7-Methyl-3-octen-2-one 40V, Negative-QTOFsplash10-05fr-9400000000-bb595acbf6182a26d7c02016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 7-Methyl-3-octen-2-one 10V, Positive-QTOFsplash10-001i-9000000000-da6b5701ecfac8ddfdeb2021-09-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 7-Methyl-3-octen-2-one 20V, Positive-QTOFsplash10-001l-9000000000-2e30c20a94c7522d8f352021-09-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 7-Methyl-3-octen-2-one 40V, Positive-QTOFsplash10-05ox-9000000000-c73fa1e96f32ec8159ef2021-09-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 7-Methyl-3-octen-2-one 10V, Negative-QTOFsplash10-000i-0900000000-c458f09e6091931ba80e2021-09-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 7-Methyl-3-octen-2-one 20V, Negative-QTOFsplash10-00dr-1900000000-352aeff6da4ed3ad36202021-09-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 7-Methyl-3-octen-2-one 40V, Negative-QTOFsplash10-07vi-9200000000-32957f6371cf1d52170b2021-09-24Wishart LabView Spectrum

IR Spectra

Spectrum TypeDescriptionDeposition DateSourceView
Predicted IR SpectrumIR Ion Spectrum (Predicted IRIS Spectrum, Adduct: [M+H]+)2023-02-04FELIX labView Spectrum
Predicted IR SpectrumIR Ion Spectrum (Predicted IRIS Spectrum, Adduct: [M+Na]+)2023-02-04FELIX labView Spectrum
Biological Properties
Cellular Locations
  • Membrane
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 IDFDB019062
KNApSAcK IDNot Available
Chemspider ID4515601
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound5363231
PDB IDNot Available
ChEBI IDNot Available
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB IDNot Available
Good Scents IDrw1515111
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Not Available
General References
  1. (). Yannai, Shmuel. (2004) Dictionary of food compounds with CD-ROM: Additives, flavors, and ingredients. Boca Raton: Chapman & Hall/CRC.. .