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Showing metabocard for 2-Hydroxy-5-methyl-3-hexanone (HMDB0303236)

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Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2021-09-24 00:24:34 UTC
Update Date2021-09-24 00:24:34 UTC
HMDB IDHMDB0303236
Secondary Accession NumbersNone
Metabolite Identification
Common Name2-Hydroxy-5-methyl-3-hexanone
Description2-hydroxy-5-methylhexan-3-one belongs to the class of organic compounds known as acyloins. These are organic compounds containing an alpha hydroxy ketone. Acyloins are formally derived from reductive coupling of carboxylic acyl groups. Based on a literature review very few articles have been published on 2-hydroxy-5-methylhexan-3-one.
Structure
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MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0303236 (2-Hydroxy-5-methyl-3-hexanone)


  Mrv1533007131513492D          

  9  8  0  0  0  0            999 V2000
   -1.8414   -0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1270    0.5230    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7309   -0.3020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4125   -0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1270   -0.3020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0164   -0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3020   -0.3020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0164   -1.5395    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3020    0.5230    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  5  1  1  0  0  0  0
  5  2  1  0  0  0  0
  5  4  1  0  0  0  0
  6  3  1  0  0  0  0
  7  4  1  0  0  0  0
  7  6  1  0  0  0  0
  8  6  1  0  0  0  0
  9  7  2  0  0  0  0
M  END
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3D MOL for HMDB0303236 (2-Hydroxy-5-methyl-3-hexanone)

HMDB0303236
     RDKit          3D
2-Hydroxy-5-methyl-3-hexanone
 23 22  0  0  0  0  0  0  0  0999 V2000
   -2.6693    0.6834    0.6314 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6574   -0.3620    0.1923 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9009   -0.7161   -1.2364 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2897    0.1814    0.4645 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8025   -0.7242    0.0891 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5582   -1.8008   -0.3930 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2036   -0.3095    0.3052 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5460    0.9404   -0.4752 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0719   -1.3112   -0.1178 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7036    0.4003    0.3729 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5169    0.8822    1.7072 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4290    1.6191    0.0642 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8071   -1.2885    0.7984 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0117   -0.6893   -1.4021 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4738    0.0194   -1.9522 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6025   -1.7618   -1.4673 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2319    0.3778    1.5665 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1418    1.1453   -0.0751 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3664   -0.0887    1.3925 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4974    0.8613   -1.0254 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7553    1.1891   -1.2339 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6277    1.8164    0.2081 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0063   -1.0642   -0.0859 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  4  5  1  0
  5  6  2  0
  5  7  1  0
  7  8  1  0
  7  9  1  0
  1 10  1  0
  1 11  1  0
  1 12  1  0
  2 13  1  0
  3 14  1  0
  3 15  1  0
  3 16  1  0
  4 17  1  0
  4 18  1  0
  7 19  1  0
  8 20  1  0
  8 21  1  0
  8 22  1  0
  9 23  1  0
M  END
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3D SDF for HMDB0303236 (2-Hydroxy-5-methyl-3-hexanone)


  Mrv1533007131513492D          

  9  8  0  0  0  0            999 V2000
   -1.8414   -0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1270    0.5230    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7309   -0.3020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4125   -0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1270   -0.3020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0164   -0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3020   -0.3020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0164   -1.5395    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3020    0.5230    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  5  1  1  0  0  0  0
  5  2  1  0  0  0  0
  5  4  1  0  0  0  0
  6  3  1  0  0  0  0
  7  4  1  0  0  0  0
  7  6  1  0  0  0  0
  8  6  1  0  0  0  0
  9  7  2  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0303236

> <DATABASE_NAME>
hmdb

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

> <INCHI_IDENTIFIER>
InChI=1S/C7H14O2/c1-5(2)4-7(9)6(3)8/h5-6,8H,4H2,1-3H3

> <INCHI_KEY>
OYUBDGVWESFPBQ-UHFFFAOYSA-N

> <FORMULA>
C7H14O2

> <MOLECULAR_WEIGHT>
130.187

> <EXACT_MASS>
130.099379691

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
23

> <JCHEM_AVERAGE_POLARIZABILITY>
14.725556382496759

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-hydroxy-5-methylhexan-3-one

> <ALOGPS_LOGP>
0.67

> <JCHEM_LOGP>
1.2899196130000004

> <ALOGPS_LOGS>
-0.40

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
19.64258056175324

> <JCHEM_PKA_STRONGEST_ACIDIC>
13.71473552291182

> <JCHEM_PKA_STRONGEST_BASIC>
-3.360973756066562

> <JCHEM_POLAR_SURFACE_AREA>
37.3

> <JCHEM_REFRACTIVITY>
36.1674

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
5.21e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-hydroxy-5-methylhexan-3-one

> <JCHEM_VEBER_RULE>
1

$$$$
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3D-SDF for HMDB0303236 (2-Hydroxy-5-methyl-3-hexanone)

HMDB0303236
     RDKit          3D
2-Hydroxy-5-methyl-3-hexanone
 23 22  0  0  0  0  0  0  0  0999 V2000
   -2.6693    0.6834    0.6314 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6574   -0.3620    0.1923 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9009   -0.7161   -1.2364 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2897    0.1814    0.4645 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8025   -0.7242    0.0891 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5582   -1.8008   -0.3930 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2036   -0.3095    0.3052 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5460    0.9404   -0.4752 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0719   -1.3112   -0.1178 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7036    0.4003    0.3729 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5169    0.8822    1.7072 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4290    1.6191    0.0642 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8071   -1.2885    0.7984 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0117   -0.6893   -1.4021 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4738    0.0194   -1.9522 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6025   -1.7618   -1.4673 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2319    0.3778    1.5665 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1418    1.1453   -0.0751 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3664   -0.0887    1.3925 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4974    0.8613   -1.0254 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7553    1.1891   -1.2339 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6277    1.8164    0.2081 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0063   -1.0642   -0.0859 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  4  5  1  0
  5  6  2  0
  5  7  1  0
  7  8  1  0
  7  9  1  0
  1 10  1  0
  1 11  1  0
  1 12  1  0
  2 13  1  0
  3 14  1  0
  3 15  1  0
  3 16  1  0
  4 17  1  0
  4 18  1  0
  7 19  1  0
  8 20  1  0
  8 21  1  0
  8 22  1  0
  9 23  1  0
M  END
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PDB for HMDB0303236 (2-Hydroxy-5-methyl-3-hexanone)

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      -3.437  -1.334   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -2.104   0.976   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       3.231  -0.564   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -0.770  -1.334   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -2.104  -0.564   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       1.897  -1.334   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       0.564  -0.564   0.000  0.00  0.00           C+0
HETATM    8  O   UNK     0       1.897  -2.874   0.000  0.00  0.00           O+0
HETATM    9  O   UNK     0       0.564   0.976   0.000  0.00  0.00           O+0
CONECT    1    5                                                            
CONECT    2    5                                                            
CONECT    3    6                                                            
CONECT    4    5    7                                                       
CONECT    5    1    2    4                                                  
CONECT    6    3    7    8                                                  
CONECT    7    4    6    9                                                  
CONECT    8    6                                                            
CONECT    9    7                                                            
MASTER        0    0    0    0    0    0    0    0    9    0   16    0
END
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3D PDB for HMDB0303236 (2-Hydroxy-5-methyl-3-hexanone)

COMPND    HMDB0303236
HETATM    1  C1  UNL     1      -2.669   0.683   0.631  1.00  0.00           C  
HETATM    2  C2  UNL     1      -1.657  -0.362   0.192  1.00  0.00           C  
HETATM    3  C3  UNL     1      -1.901  -0.716  -1.236  1.00  0.00           C  
HETATM    4  C4  UNL     1      -0.290   0.181   0.464  1.00  0.00           C  
HETATM    5  C5  UNL     1       0.803  -0.724   0.089  1.00  0.00           C  
HETATM    6  O1  UNL     1       0.558  -1.801  -0.393  1.00  0.00           O  
HETATM    7  C6  UNL     1       2.204  -0.309   0.305  1.00  0.00           C  
HETATM    8  C7  UNL     1       2.546   0.940  -0.475  1.00  0.00           C  
HETATM    9  O2  UNL     1       3.072  -1.311  -0.118  1.00  0.00           O  
HETATM   10  H1  UNL     1      -3.704   0.400   0.373  1.00  0.00           H  
HETATM   11  H2  UNL     1      -2.517   0.882   1.707  1.00  0.00           H  
HETATM   12  H3  UNL     1      -2.429   1.619   0.064  1.00  0.00           H  
HETATM   13  H4  UNL     1      -1.807  -1.288   0.798  1.00  0.00           H  
HETATM   14  H5  UNL     1      -3.012  -0.689  -1.402  1.00  0.00           H  
HETATM   15  H6  UNL     1      -1.474   0.019  -1.952  1.00  0.00           H  
HETATM   16  H7  UNL     1      -1.603  -1.762  -1.467  1.00  0.00           H  
HETATM   17  H8  UNL     1      -0.232   0.378   1.567  1.00  0.00           H  
HETATM   18  H9  UNL     1      -0.142   1.145  -0.075  1.00  0.00           H  
HETATM   19  H10 UNL     1       2.366  -0.089   1.393  1.00  0.00           H  
HETATM   20  H11 UNL     1       3.497   0.861  -1.025  1.00  0.00           H  
HETATM   21  H12 UNL     1       1.755   1.189  -1.234  1.00  0.00           H  
HETATM   22  H13 UNL     1       2.628   1.816   0.208  1.00  0.00           H  
HETATM   23  H14 UNL     1       4.006  -1.064  -0.086  1.00  0.00           H  
CONECT    1    2   10   11   12
CONECT    2    3    4   13
CONECT    3   14   15   16
CONECT    4    5   17   18
CONECT    5    6    6    7
CONECT    7    8    9   19
CONECT    8   20   21   22
CONECT    9   23
END
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SMILES for HMDB0303236 (2-Hydroxy-5-methyl-3-hexanone)

CC(C)CC(=O)C(C)O
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INCHI for HMDB0303236 (2-Hydroxy-5-methyl-3-hexanone)

InChI=1S/C7H14O2/c1-5(2)4-7(9)6(3)8/h5-6,8H,4H2,1-3H3
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View in JSmolView Stereo Labels
SynonymsNot Available
Chemical FormulaC7H14O2
Average Molecular Weight130.187
Monoisotopic Molecular Weight130.099379691
IUPAC Name2-hydroxy-5-methylhexan-3-one
Traditional Name2-hydroxy-5-methylhexan-3-one
CAS Registry NumberNot Available
SMILES
CC(C)CC(=O)C(C)O
InChI Identifier
InChI=1S/C7H14O2/c1-5(2)4-7(9)6(3)8/h5-6,8H,4H2,1-3H3
InChI KeyOYUBDGVWESFPBQ-UHFFFAOYSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as acyloins. These are organic compounds containing an alpha hydroxy ketone. Acyloins are formally derived from reductive coupling of carboxylic acyl groups.
KingdomOrganic compounds
Super ClassOrganic oxygen compounds
ClassOrganooxygen compounds
Sub ClassCarbonyl compounds
Direct ParentAcyloins
Alternative Parents
Substituents
  • Acyloin
  • Alpha-hydroxy ketone
  • Secondary alcohol
  • Ketone
  • Organic oxide
  • Hydrocarbon derivative
  • Alcohol
  • Aliphatic acyclic compound
Molecular FrameworkAliphatic acyclic compounds
External DescriptorsNot Available
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
logP0.67ALOGPS
logP1.29ChemAxon
logS-0.4ALOGPS
pKa (Strongest Acidic)13.71ChemAxon
pKa (Strongest Basic)-3.4ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count2ChemAxon
Hydrogen Donor Count1ChemAxon
Polar Surface Area37.3 ŲChemAxon
Rotatable Bond Count3ChemAxon
Refractivity36.17 m³·mol⁻¹ChemAxon
Polarizability14.73 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]+131.44932859911
AllCCS[M+H-H2O]+127.32732859911
AllCCS[M+Na]+136.39832859911
AllCCS[M+NH4]+135.2932859911
AllCCS[M-H]-131.80132859911
AllCCS[M+Na-2H]-134.63932859911
AllCCS[M+HCOO]-137.80332859911
DeepCCS[M+H]+137.36530932474
DeepCCS[M-H]-134.93730932474
DeepCCS[M-2H]-171.42830932474
DeepCCS[M+Na]+146.55430932474

Predicted Kovats Retention Indices

Derivatized

Derivative Name / StructureSMILESKovats RI ValueColumn TypeReference
2-Hydroxy-5-methyl-3-hexanone,2TMS,isomer #1CC(O[Si](C)(C)C)=C(CC(C)C)O[Si](C)(C)C1270.7Semi standard non polar33892256
2-Hydroxy-5-methyl-3-hexanone,2TMS,isomer #1CC(O[Si](C)(C)C)=C(CC(C)C)O[Si](C)(C)C1263.0Standard non polar33892256
2-Hydroxy-5-methyl-3-hexanone,2TMS,isomer #1CC(O[Si](C)(C)C)=C(CC(C)C)O[Si](C)(C)C1164.5Standard polar33892256
2-Hydroxy-5-methyl-3-hexanone,2TMS,isomer #2CC(C)C=C(O[Si](C)(C)C)C(C)O[Si](C)(C)C1207.4Semi standard non polar33892256
2-Hydroxy-5-methyl-3-hexanone,2TMS,isomer #2CC(C)C=C(O[Si](C)(C)C)C(C)O[Si](C)(C)C1210.8Standard non polar33892256
2-Hydroxy-5-methyl-3-hexanone,2TMS,isomer #2CC(C)C=C(O[Si](C)(C)C)C(C)O[Si](C)(C)C1194.5Standard polar33892256
2-Hydroxy-5-methyl-3-hexanone,2TBDMS,isomer #1CC(O[Si](C)(C)C(C)(C)C)=C(CC(C)C)O[Si](C)(C)C(C)(C)C1716.6Semi standard non polar33892256
2-Hydroxy-5-methyl-3-hexanone,2TBDMS,isomer #1CC(O[Si](C)(C)C(C)(C)C)=C(CC(C)C)O[Si](C)(C)C(C)(C)C1675.0Standard non polar33892256
2-Hydroxy-5-methyl-3-hexanone,2TBDMS,isomer #1CC(O[Si](C)(C)C(C)(C)C)=C(CC(C)C)O[Si](C)(C)C(C)(C)C1523.2Standard polar33892256
2-Hydroxy-5-methyl-3-hexanone,2TBDMS,isomer #2CC(C)C=C(O[Si](C)(C)C(C)(C)C)C(C)O[Si](C)(C)C(C)(C)C1635.2Semi standard non polar33892256
2-Hydroxy-5-methyl-3-hexanone,2TBDMS,isomer #2CC(C)C=C(O[Si](C)(C)C(C)(C)C)C(C)O[Si](C)(C)C(C)(C)C1662.6Standard non polar33892256
2-Hydroxy-5-methyl-3-hexanone,2TBDMS,isomer #2CC(C)C=C(O[Si](C)(C)C(C)(C)C)C(C)O[Si](C)(C)C(C)(C)C1523.5Standard polar33892256
Spectra

MS/MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-Hydroxy-5-methyl-3-hexanone 10V, Positive-QTOFsplash10-01q9-4900000000-b319b94f133ef8f62b962016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-Hydroxy-5-methyl-3-hexanone 20V, Positive-QTOFsplash10-0a4i-9200000000-f7ce16bbbdc0b9cd3c9b2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-Hydroxy-5-methyl-3-hexanone 40V, Positive-QTOFsplash10-0a4i-9000000000-cd67ee8e7f13111158762016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-Hydroxy-5-methyl-3-hexanone 10V, Negative-QTOFsplash10-004i-3900000000-8732399fac2112b36a2a2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-Hydroxy-5-methyl-3-hexanone 20V, Negative-QTOFsplash10-05ci-9300000000-9837fec873a7634199552016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-Hydroxy-5-methyl-3-hexanone 40V, Negative-QTOFsplash10-0a4i-9000000000-3f394ca4ddebc11fefbd2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-Hydroxy-5-methyl-3-hexanone 10V, Negative-QTOFsplash10-03fr-4900000000-343f6bbc4b6f07dfef382021-10-21Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-Hydroxy-5-methyl-3-hexanone 20V, Negative-QTOFsplash10-01rg-9300000000-268da638240556415ba92021-10-21Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-Hydroxy-5-methyl-3-hexanone 40V, Negative-QTOFsplash10-00kg-9000000000-58be21dc75f13fab091e2021-10-21Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-Hydroxy-5-methyl-3-hexanone 10V, Positive-QTOFsplash10-074s-9200000000-b3b78c8f7306450811a42021-10-21Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-Hydroxy-5-methyl-3-hexanone 20V, Positive-QTOFsplash10-0002-9000000000-6d1550ed35371f5644272021-10-21Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-Hydroxy-5-methyl-3-hexanone 40V, Positive-QTOFsplash10-052g-9000000000-ecf188afdb421736f6922021-10-21Wishart 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 IDFDB009605
KNApSAcK IDNot Available
Chemspider ID9095787
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound10920542
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