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Showing metabocard for 5-Methylheptan-3-one (HMDB0302765)

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Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2021-09-23 20:31:06 UTC
Update Date2021-09-23 20:31:06 UTC
HMDB IDHMDB0302765
Secondary Accession NumbersNone
Metabolite Identification
Common Name5-Methylheptan-3-one
Description5-methylheptan-3-one is a member of the class of compounds known as ketones. Ketones 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. Thus, 5-methylheptan-3-one is considered to be an oxygenated hydrocarbon lipid molecule. 5-methylheptan-3-one is slightly soluble (in water) and an extremely weak basic (essentially neutral) compound (based on its pKa). 5-methylheptan-3-one can be found in peppermint, which makes 5-methylheptan-3-one a potential biomarker for the consumption of this food product.
Structure
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MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0302765 (5-Methylheptan-3-one)


  Mrv0541 02241221352D          

  9  8  0  0  0  0            999 V2000
    3.1895   -2.6664    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1895   -1.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4750   -1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7605   -1.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9039   -1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6184   -1.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6184   -2.6664    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3329   -1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0474   -1.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  2  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  8  9  1  0  0  0  0
M  END
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3D MOL for HMDB0302765 (5-Methylheptan-3-one)

HMDB0302765
     RDKit          3D
5-Methylheptan-3-one
 25 24  0  0  0  0  0  0  0  0999 V2000
    3.5138    0.5740    0.5248 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0150    0.2875    0.6356 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3517    0.4447   -0.6745 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0714    0.7433   -1.6283 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0856    0.2774   -0.9256 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8934   -0.3108    0.1754 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3923   -1.6978    0.4844 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3585   -0.4107   -0.2128 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9561    0.9314   -0.5337 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8230    0.4639   -0.5378 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0780   -0.1552    1.1559 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7700    1.5859    0.8445 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8297   -0.6582    1.1506 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6123    1.1196    1.2843 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1949   -0.3120   -1.8835 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5742    1.2660   -1.1813 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8048    0.2669    1.1252 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1658   -1.8499    1.5543 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4278   -1.9903   -0.2042 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2357   -2.4246    0.2725 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9651   -0.8389    0.6204 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4810   -1.1204   -1.0583 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9880    1.0572   -0.1268 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0738    0.9692   -1.6528 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3233    1.7820   -0.2265 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
  3  5  1  0
  5  6  1  0
  6  7  1  0
  6  8  1  0
  8  9  1  0
  1 10  1  0
  1 11  1  0
  1 12  1  0
  2 13  1  0
  2 14  1  0
  5 15  1  0
  5 16  1  0
  6 17  1  0
  7 18  1  0
  7 19  1  0
  7 20  1  0
  8 21  1  0
  8 22  1  0
  9 23  1  0
  9 24  1  0
  9 25  1  0
M  END
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3D SDF for HMDB0302765 (5-Methylheptan-3-one)


  Mrv0541 02241221352D          

  9  8  0  0  0  0            999 V2000
    3.1895   -2.6664    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1895   -1.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4750   -1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7605   -1.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9039   -1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6184   -1.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6184   -2.6664    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3329   -1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0474   -1.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  2  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  8  9  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0302765

> <DATABASE_NAME>
hmdb

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

> <INCHI_IDENTIFIER>
InChI=1S/C8H16O/c1-4-7(3)6-8(9)5-2/h7H,4-6H2,1-3H3

> <INCHI_KEY>
PSBKJPTZCVYXSD-UHFFFAOYSA-N

> <FORMULA>
C8H16O

> <MOLECULAR_WEIGHT>
128.212

> <EXACT_MASS>
128.120115134

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_AVERAGE_POLARIZABILITY>
15.969732501229645

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
5-methylheptan-3-one

> <ALOGPS_LOGP>
2.69

> <JCHEM_LOGP>
2.6835079286666668

> <ALOGPS_LOGS>
-1.75

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-7.346822417080595

> <JCHEM_POLAR_SURFACE_AREA>
17.07

> <JCHEM_REFRACTIVITY>
39.1992

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.28e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
ethyl amylketone

> <JCHEM_VEBER_RULE>
1

$$$$
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3D-SDF for HMDB0302765 (5-Methylheptan-3-one)

HMDB0302765
     RDKit          3D
5-Methylheptan-3-one
 25 24  0  0  0  0  0  0  0  0999 V2000
    3.5138    0.5740    0.5248 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0150    0.2875    0.6356 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3517    0.4447   -0.6745 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0714    0.7433   -1.6283 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0856    0.2774   -0.9256 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8934   -0.3108    0.1754 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3923   -1.6978    0.4844 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3585   -0.4107   -0.2128 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9561    0.9314   -0.5337 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8230    0.4639   -0.5378 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0780   -0.1552    1.1559 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7700    1.5859    0.8445 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8297   -0.6582    1.1506 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6123    1.1196    1.2843 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1949   -0.3120   -1.8835 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5742    1.2660   -1.1813 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8048    0.2669    1.1252 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1658   -1.8499    1.5543 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4278   -1.9903   -0.2042 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2357   -2.4246    0.2725 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9651   -0.8389    0.6204 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4810   -1.1204   -1.0583 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9880    1.0572   -0.1268 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0738    0.9692   -1.6528 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3233    1.7820   -0.2265 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
  3  5  1  0
  5  6  1  0
  6  7  1  0
  6  8  1  0
  8  9  1  0
  1 10  1  0
  1 11  1  0
  1 12  1  0
  2 13  1  0
  2 14  1  0
  5 15  1  0
  5 16  1  0
  6 17  1  0
  7 18  1  0
  7 19  1  0
  7 20  1  0
  8 21  1  0
  8 22  1  0
  9 23  1  0
  9 24  1  0
  9 25  1  0
M  END
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PDB for HMDB0302765 (5-Methylheptan-3-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  O   UNK     0       5.954  -4.977   0.000  0.00  0.00           O+0
HETATM    2  C   UNK     0       5.954  -3.437   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       4.620  -2.667   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       3.286  -3.437   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       7.287  -2.667   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       8.621  -3.437   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       8.621  -4.977   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       9.955  -2.667   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      11.288  -3.437   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3    5                                                  
CONECT    3    2    4                                                       
CONECT    4    3                                                            
CONECT    5    2    6                                                       
CONECT    6    5    7    8                                                  
CONECT    7    6                                                            
CONECT    8    6    9                                                       
CONECT    9    8                                                            
MASTER        0    0    0    0    0    0    0    0    9    0   16    0
END
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3D PDB for HMDB0302765 (5-Methylheptan-3-one)

COMPND    HMDB0302765
HETATM    1  C1  UNL     1       3.514   0.574   0.525  1.00  0.00           C  
HETATM    2  C2  UNL     1       2.015   0.288   0.636  1.00  0.00           C  
HETATM    3  C3  UNL     1       1.352   0.445  -0.675  1.00  0.00           C  
HETATM    4  O1  UNL     1       2.071   0.743  -1.628  1.00  0.00           O  
HETATM    5  C4  UNL     1      -0.086   0.277  -0.926  1.00  0.00           C  
HETATM    6  C5  UNL     1      -0.893  -0.311   0.175  1.00  0.00           C  
HETATM    7  C6  UNL     1      -0.392  -1.698   0.484  1.00  0.00           C  
HETATM    8  C7  UNL     1      -2.359  -0.411  -0.213  1.00  0.00           C  
HETATM    9  C8  UNL     1      -2.956   0.931  -0.534  1.00  0.00           C  
HETATM   10  H1  UNL     1       3.823   0.464  -0.538  1.00  0.00           H  
HETATM   11  H2  UNL     1       4.078  -0.155   1.156  1.00  0.00           H  
HETATM   12  H3  UNL     1       3.770   1.586   0.844  1.00  0.00           H  
HETATM   13  H4  UNL     1       1.830  -0.658   1.151  1.00  0.00           H  
HETATM   14  H5  UNL     1       1.612   1.120   1.284  1.00  0.00           H  
HETATM   15  H6  UNL     1      -0.195  -0.312  -1.883  1.00  0.00           H  
HETATM   16  H7  UNL     1      -0.574   1.266  -1.181  1.00  0.00           H  
HETATM   17  H8  UNL     1      -0.805   0.267   1.125  1.00  0.00           H  
HETATM   18  H9  UNL     1      -0.166  -1.850   1.554  1.00  0.00           H  
HETATM   19  H10 UNL     1       0.428  -1.990  -0.204  1.00  0.00           H  
HETATM   20  H11 UNL     1      -1.236  -2.425   0.273  1.00  0.00           H  
HETATM   21  H12 UNL     1      -2.965  -0.839   0.620  1.00  0.00           H  
HETATM   22  H13 UNL     1      -2.481  -1.120  -1.058  1.00  0.00           H  
HETATM   23  H14 UNL     1      -3.988   1.057  -0.127  1.00  0.00           H  
HETATM   24  H15 UNL     1      -3.074   0.969  -1.653  1.00  0.00           H  
HETATM   25  H16 UNL     1      -2.323   1.782  -0.227  1.00  0.00           H  
CONECT    1    2   10   11   12
CONECT    2    3   13   14
CONECT    3    4    4    5
CONECT    5    6   15   16
CONECT    6    7    8   17
CONECT    7   18   19   20
CONECT    8    9   21   22
CONECT    9   23   24   25
END
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SMILES for HMDB0302765 (5-Methylheptan-3-one)

CCC(C)CC(=O)CC
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INCHI for HMDB0302765 (5-Methylheptan-3-one)

InChI=1S/C8H16O/c1-4-7(3)6-8(9)5-2/h7H,4-6H2,1-3H3
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View in JSmolView Stereo Labels
SynonymsNot Available
Chemical FormulaC8H16O
Average Molecular Weight128.212
Monoisotopic Molecular Weight128.120115134
IUPAC Name5-methylheptan-3-one
Traditional Nameethyl amylketone
CAS Registry NumberNot Available
SMILES
CCC(C)CC(=O)CC
InChI Identifier
InChI=1S/C8H16O/c1-4-7(3)6-8(9)5-2/h7H,4-6H2,1-3H3
InChI KeyPSBKJPTZCVYXSD-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 Descriptors
Ontology
Physiological effectNot Available
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
logP2.69ALOGPS
logP2.68ChemAxon
logS-1.8ALOGPS
pKa (Strongest Basic)-7.3ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count1ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area17.07 ŲChemAxon
Rotatable Bond Count4ChemAxon
Refractivity39.2 m³·mol⁻¹ChemAxon
Polarizability15.97 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]+132.18332859911
AllCCS[M+H-H2O]+127.98532859911
AllCCS[M+Na]+137.22632859911
AllCCS[M+NH4]+136.09732859911
AllCCS[M-H]-135.38332859911
AllCCS[M+Na-2H]-138.21632859911
AllCCS[M+HCOO]-141.38132859911
DeepCCS[M+H]+134.02730932474
DeepCCS[M-H]-130.58430932474
DeepCCS[M-2H]-167.85530932474
DeepCCS[M+Na]+142.9830932474

Predicted Kovats Retention Indices

Derivatized

Derivative Name / StructureSMILESKovats RI ValueColumn TypeReference
5-Methylheptan-3-one,1TMS,isomer #1CC=C(CC(C)CC)O[Si](C)(C)C1132.4Semi standard non polar33892256
5-Methylheptan-3-one,1TMS,isomer #1CC=C(CC(C)CC)O[Si](C)(C)C1099.8Standard non polar33892256
5-Methylheptan-3-one,1TMS,isomer #1CC=C(CC(C)CC)O[Si](C)(C)C1154.4Standard polar33892256
5-Methylheptan-3-one,1TMS,isomer #2CCC(=CC(C)CC)O[Si](C)(C)C1119.4Semi standard non polar33892256
5-Methylheptan-3-one,1TMS,isomer #2CCC(=CC(C)CC)O[Si](C)(C)C1095.4Standard non polar33892256
5-Methylheptan-3-one,1TMS,isomer #2CCC(=CC(C)CC)O[Si](C)(C)C1133.3Standard polar33892256
5-Methylheptan-3-one,1TBDMS,isomer #1CC=C(CC(C)CC)O[Si](C)(C)C(C)(C)C1345.2Semi standard non polar33892256
5-Methylheptan-3-one,1TBDMS,isomer #1CC=C(CC(C)CC)O[Si](C)(C)C(C)(C)C1304.6Standard non polar33892256
5-Methylheptan-3-one,1TBDMS,isomer #1CC=C(CC(C)CC)O[Si](C)(C)C(C)(C)C1333.2Standard polar33892256
5-Methylheptan-3-one,1TBDMS,isomer #2CCC(=CC(C)CC)O[Si](C)(C)C(C)(C)C1346.5Semi standard non polar33892256
5-Methylheptan-3-one,1TBDMS,isomer #2CCC(=CC(C)CC)O[Si](C)(C)C(C)(C)C1294.3Standard non polar33892256
5-Methylheptan-3-one,1TBDMS,isomer #2CCC(=CC(C)CC)O[Si](C)(C)C(C)(C)C1316.8Standard polar33892256
Spectra

MS/MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 5-Methylheptan-3-one 10V, Positive-QTOFsplash10-004i-2900000000-cd7531ec094d05152b122016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 5-Methylheptan-3-one 20V, Positive-QTOFsplash10-0ab9-9200000000-a35155f80ddc7761c92c2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 5-Methylheptan-3-one 40V, Positive-QTOFsplash10-0a4i-9000000000-ac916a9297dd85c3d4982016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 5-Methylheptan-3-one 10V, Negative-QTOFsplash10-004i-1900000000-7f6308cc741714a7fd1a2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 5-Methylheptan-3-one 20V, Negative-QTOFsplash10-004i-8900000000-b0efe8150436a7f804c62016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 5-Methylheptan-3-one 40V, Negative-QTOFsplash10-0ab9-9100000000-2f85a4d98f432e2847222016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 5-Methylheptan-3-one 10V, Positive-QTOFsplash10-00di-9100000000-ad83d418110b609996852021-10-21Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 5-Methylheptan-3-one 20V, Positive-QTOFsplash10-0a4i-9000000000-4110bc3410ad539e4cb72021-10-21Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 5-Methylheptan-3-one 40V, Positive-QTOFsplash10-0a4l-9000000000-2d96bc1b77f2839de8032021-10-21Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 5-Methylheptan-3-one 10V, Negative-QTOFsplash10-004i-1900000000-da7154adf8ea12b948be2021-10-21Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 5-Methylheptan-3-one 20V, Negative-QTOFsplash10-0a4i-9100000000-0d49198502aa67629c422021-10-21Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 5-Methylheptan-3-one 40V, Negative-QTOFsplash10-0a4l-9000000000-1a89a47c0871aae03b6d2021-10-21Wishart 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 IDFDB006154
KNApSAcK IDNot Available
Chemspider ID7534
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound7822
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