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Showing metabocard for 3-Oxohexanoic acid (HMDB0010717)

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Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2008-10-15 12:12:16 UTC
Update Date2023-02-21 17:17:25 UTC
HMDB IDHMDB0010717
Secondary Accession Numbers
  • HMDB10717
Metabolite Identification
Common Name3-Oxohexanoic acid
Description3-Oxohexanoic acid, also known as 3-oxohexanoate, belongs to the class of organic compounds known as medium-chain keto acids and derivatives. These are keto acids with a 6 to 12 carbon atoms long side chain. 3-Oxohexanoic acid exists in all eukaryotes, ranging from yeast to plants to humans. In humans, 3-oxohexanoic acid is involved in the fatty acid biosynthesis pathway. 3-Oxohexanoic acid has been detected, but not quantified in, a few different foods, such as anatidaes (Anatidae), chickens (Gallus gallus), and domestic pigs (Sus scrofa domestica). This could make 3-oxohexanoic acid a potential biomarker for the consumption of these foods. 3-Oxohexanoic acid is a primary metabolite. Primary metabolites are metabolically or physiologically essential metabolites. They are directly involved in an organism’s growth, development or reproduction. Based on a literature review a significant number of articles have been published on 3-Oxohexanoic acid.
Structure
Data?1676999845
MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0010717 (3-Oxohexanoic acid)


  Mrv0541 02241201182D          

  9  8  0  0  0  0            999 V2000
   11.5906   -9.3390    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8732   -8.9252    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3042   -8.9252    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1595   -9.3390    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8732   -8.0977    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.0179   -9.3390    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.3042   -8.0977    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.4421   -8.9252    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7284   -9.3390    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  5  2  0  0  0  0
  3  6  1  0  0  0  0
  3  7  2  0  0  0  0
  4  8  1  0  0  0  0
  8  9  1  0  0  0  0
M  END
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3D MOL for HMDB0010717 (3-Oxohexanoic acid)

HMDB0010717
     RDKit          3D
3-Oxohexanoic acid
 19 18  0  0  0  0  0  0  0  0999 V2000
   -3.0569    0.1822    0.1054 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6421    0.7298   -0.0279 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7558   -0.3868   -0.5588 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6525    0.0670   -0.7203 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8802    0.8045   -1.6638 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6497   -0.3946    0.2487 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0070    0.1201   -0.0181 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2797    0.8919   -0.9879 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0242   -0.2661    0.8384 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7409    1.0010    0.4316 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3273   -0.2013   -0.9048 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0443   -0.6535    0.8466 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6550    1.6248   -0.6512 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2182    0.9797    0.9834 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8490   -1.2272    0.1686 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1168   -0.7741   -1.5237 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3800   -0.0249    1.2818 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6017   -1.4978    0.3151 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9313   -0.3821    1.8368 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  4  6  1  0
  6  7  1  0
  7  8  2  0
  7  9  1  0
  1 10  1  0
  1 11  1  0
  1 12  1  0
  2 13  1  0
  2 14  1  0
  3 15  1  0
  3 16  1  0
  6 17  1  0
  6 18  1  0
  9 19  1  0
M  END
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3D SDF for HMDB0010717 (3-Oxohexanoic acid)


  Mrv0541 02241201182D          

  9  8  0  0  0  0            999 V2000
   11.5906   -9.3390    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8732   -8.9252    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3042   -8.9252    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1595   -9.3390    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8732   -8.0977    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.0179   -9.3390    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.3042   -8.0977    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.4421   -8.9252    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7284   -9.3390    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  5  2  0  0  0  0
  3  6  1  0  0  0  0
  3  7  2  0  0  0  0
  4  8  1  0  0  0  0
  8  9  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0010717

> <DATABASE_NAME>
hmdb

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

> <INCHI_IDENTIFIER>
InChI=1S/C6H10O3/c1-2-3-5(7)4-6(8)9/h2-4H2,1H3,(H,8,9)

> <INCHI_KEY>
BDCLDNALSPBWPQ-UHFFFAOYSA-N

> <FORMULA>
C6H10O3

> <MOLECULAR_WEIGHT>
130.1418

> <EXACT_MASS>
130.062994186

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_AVERAGE_POLARIZABILITY>
13.107100832891428

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
3-oxohexanoic acid

> <ALOGPS_LOGP>
0.43

> <JCHEM_LOGP>
1.1436127663333333

> <ALOGPS_LOGS>
-0.58

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
15.05721981236464

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.367316556294894

> <JCHEM_PKA_STRONGEST_BASIC>
-7.537351776401355

> <JCHEM_POLAR_SURFACE_AREA>
54.37

> <JCHEM_REFRACTIVITY>
31.766800000000003

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.39e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
3-oxohexanoic acid

> <JCHEM_VEBER_RULE>
0

$$$$
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3D-SDF for HMDB0010717 (3-Oxohexanoic acid)

HMDB0010717
     RDKit          3D
3-Oxohexanoic acid
 19 18  0  0  0  0  0  0  0  0999 V2000
   -3.0569    0.1822    0.1054 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6421    0.7298   -0.0279 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7558   -0.3868   -0.5588 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6525    0.0670   -0.7203 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8802    0.8045   -1.6638 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6497   -0.3946    0.2487 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0070    0.1201   -0.0181 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2797    0.8919   -0.9879 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0242   -0.2661    0.8384 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7409    1.0010    0.4316 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3273   -0.2013   -0.9048 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0443   -0.6535    0.8466 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6550    1.6248   -0.6512 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2182    0.9797    0.9834 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8490   -1.2272    0.1686 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1168   -0.7741   -1.5237 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3800   -0.0249    1.2818 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6017   -1.4978    0.3151 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9313   -0.3821    1.8368 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  4  6  1  0
  6  7  1  0
  7  8  2  0
  7  9  1  0
  1 10  1  0
  1 11  1  0
  1 12  1  0
  2 13  1  0
  2 14  1  0
  3 15  1  0
  3 16  1  0
  6 17  1  0
  6 18  1  0
  9 19  1  0
M  END
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PDB for HMDB0010717 (3-Oxohexanoic acid)

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      21.636 -17.433   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      20.297 -16.660   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      22.968 -16.660   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      18.964 -17.433   0.000  0.00  0.00           C+0
HETATM    5  O   UNK     0      20.297 -15.116   0.000  0.00  0.00           O+0
HETATM    6  O   UNK     0      24.300 -17.433   0.000  0.00  0.00           O+0
HETATM    7  O   UNK     0      22.968 -15.116   0.000  0.00  0.00           O+0
HETATM    8  C   UNK     0      17.625 -16.660   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      16.293 -17.433   0.000  0.00  0.00           C+0
CONECT    1    2    3                                                       
CONECT    2    1    4    5                                                  
CONECT    3    1    6    7                                                  
CONECT    4    2    8                                                       
CONECT    5    2                                                            
CONECT    6    3                                                            
CONECT    7    3                                                            
CONECT    8    4    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 HMDB0010717 (3-Oxohexanoic acid)

COMPND    HMDB0010717
HETATM    1  C1  UNL     1      -3.057   0.182   0.105  1.00  0.00           C  
HETATM    2  C2  UNL     1      -1.642   0.730  -0.028  1.00  0.00           C  
HETATM    3  C3  UNL     1      -0.756  -0.387  -0.559  1.00  0.00           C  
HETATM    4  C4  UNL     1       0.652   0.067  -0.720  1.00  0.00           C  
HETATM    5  O1  UNL     1       0.880   0.804  -1.664  1.00  0.00           O  
HETATM    6  C5  UNL     1       1.650  -0.395   0.249  1.00  0.00           C  
HETATM    7  C6  UNL     1       3.007   0.120  -0.018  1.00  0.00           C  
HETATM    8  O2  UNL     1       3.280   0.892  -0.988  1.00  0.00           O  
HETATM    9  O3  UNL     1       4.024  -0.266   0.838  1.00  0.00           O  
HETATM   10  H1  UNL     1      -3.741   1.001   0.432  1.00  0.00           H  
HETATM   11  H2  UNL     1      -3.327  -0.201  -0.905  1.00  0.00           H  
HETATM   12  H3  UNL     1      -3.044  -0.653   0.847  1.00  0.00           H  
HETATM   13  H4  UNL     1      -1.655   1.625  -0.651  1.00  0.00           H  
HETATM   14  H5  UNL     1      -1.218   0.980   0.983  1.00  0.00           H  
HETATM   15  H6  UNL     1      -0.849  -1.227   0.169  1.00  0.00           H  
HETATM   16  H7  UNL     1      -1.117  -0.774  -1.524  1.00  0.00           H  
HETATM   17  H8  UNL     1       1.380  -0.025   1.282  1.00  0.00           H  
HETATM   18  H9  UNL     1       1.602  -1.498   0.315  1.00  0.00           H  
HETATM   19  H10 UNL     1       3.931  -0.382   1.837  1.00  0.00           H  
CONECT    1    2   10   11   12
CONECT    2    3   13   14
CONECT    3    4   15   16
CONECT    4    5    5    6
CONECT    6    7   17   18
CONECT    7    8    8    9
CONECT    9   19
END
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SMILES for HMDB0010717 (3-Oxohexanoic acid)

CCCC(=O)CC(O)=O
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INCHI for HMDB0010717 (3-Oxohexanoic acid)

InChI=1S/C6H10O3/c1-2-3-5(7)4-6(8)9/h2-4H2,1H3,(H,8,9)
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View in JSmolView NMR AssignmentsView Stereo Labels
Synonyms
ValueSource
3-OxohexanoateChEBI
Chemical FormulaC6H10O3
Average Molecular Weight130.1418
Monoisotopic Molecular Weight130.062994186
IUPAC Name3-oxohexanoic acid
Traditional Name3-oxohexanoic acid
CAS Registry Number4380-91-0
SMILES
CCCC(=O)CC(O)=O
InChI Identifier
InChI=1S/C6H10O3/c1-2-3-5(7)4-6(8)9/h2-4H2,1H3,(H,8,9)
InChI KeyBDCLDNALSPBWPQ-UHFFFAOYSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as medium-chain keto acids and derivatives. These are keto acids with a 6 to 12 carbon atoms long side chain.
KingdomOrganic compounds
Super ClassOrganic acids and derivatives
ClassKeto acids and derivatives
Sub ClassMedium-chain keto acids and derivatives
Direct ParentMedium-chain keto acids and derivatives
Alternative Parents
Substituents
  • Medium-chain keto acid
  • Beta-keto acid
  • 1,3-dicarbonyl compound
  • Beta-hydroxy ketone
  • Ketone
  • Monocarboxylic acid or derivatives
  • Carboxylic acid
  • Carboxylic acid derivative
  • Organic oxygen compound
  • Organic oxide
  • Hydrocarbon derivative
  • Organooxygen compound
  • Carbonyl group
  • Aliphatic acyclic compound
Molecular FrameworkAliphatic acyclic compounds
External Descriptors
Ontology
Physiological effectNot Available
Disposition
Source
Process
Naturally occurring process
RoleNot Available
Physical Properties
StateSolid
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
Water Solubility33.9 g/LALOGPS
logP0.43ALOGPS
logP1.14ChemAxon
logS-0.58ALOGPS
pKa (Strongest Acidic)4.37ChemAxon
pKa (Strongest Basic)-7.5ChemAxon
Physiological Charge-1ChemAxon
Hydrogen Acceptor Count3ChemAxon
Hydrogen Donor Count1ChemAxon
Polar Surface Area54.37 ŲChemAxon
Rotatable Bond Count4ChemAxon
Refractivity31.77 m³·mol⁻¹ChemAxon
Polarizability13.11 ųChemAxon
Number of Rings0ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Predicted Chromatographic Properties

Predicted Collision Cross Sections

PredictorAdduct TypeCCS Value (Å2)Reference
DarkChem[M+H]+128.68531661259
DarkChem[M-H]-124.76631661259
DeepCCS[M+H]+130.60330932474
DeepCCS[M-H]-127.74930932474
DeepCCS[M-2H]-164.11830932474
DeepCCS[M+Na]+139.18730932474
AllCCS[M+H]+131.132859911
AllCCS[M+H-H2O]+126.932859911
AllCCS[M+NH4]+135.032859911
AllCCS[M+Na]+136.132859911
AllCCS[M-H]-128.732859911
AllCCS[M+Na-2H]-131.432859911
AllCCS[M+HCOO]-134.432859911

Predicted Retention Times

Underivatized

Chromatographic MethodRetention TimeReference
Measured using a Waters Acquity ultraperformance liquid chromatography (UPLC) ethylene-bridged hybrid (BEH) C18 column (100 mm × 2.1 mm; 1.7 μmparticle diameter). Predicted by Afia on May 17, 2022. Predicted by Afia on May 17, 2022.3.46 minutes32390414
Predicted by Siyang on May 30, 202210.2167 minutes33406817
Predicted by Siyang using ReTip algorithm on June 8, 20222.11 minutes32390414
AjsUoB = Accucore 150 Amide HILIC with 10mM Ammonium Formate, 0.1% Formic Acid48.6 seconds40023050
Fem_Long = Waters ACQUITY UPLC HSS T3 C18 with Water:MeOH and 0.1% Formic Acid1410.8 seconds40023050
Fem_Lipids = Ascentis Express C18 with (60:40 water:ACN):(90:10 IPA:ACN) and 10mM NH4COOH + 0.1% Formic Acid341.9 seconds40023050
Life_Old = Waters ACQUITY UPLC BEH C18 with Water:(20:80 acetone:ACN) and 0.1% Formic Acid114.5 seconds40023050
Life_New = RP Waters ACQUITY UPLC HSS T3 C18 with Water:(30:70 MeOH:ACN) and 0.1% Formic Acid219.7 seconds40023050
RIKEN = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid110.1 seconds40023050
Eawag_XBridgeC18 = XBridge C18 3.5u 2.1x50 mm with Water:MeOH and 0.1% Formic Acid357.1 seconds40023050
BfG_NTS_RP1 =Agilent Zorbax Eclipse Plus C18 (2.1 mm x 150 mm, 3.5 um) with Water:ACN and 0.1% Formic Acid404.3 seconds40023050
HILIC_BDD_2 = Merck SeQuant ZIC-HILIC with ACN(0.1% formic acid):water(16 mM ammonium formate)93.2 seconds40023050
UniToyama_Atlantis = RP Waters Atlantis T3 (2.1 x 150 mm, 5 um) with ACN:Water and 0.1% Formic Acid791.1 seconds40023050
BDD_C18 = Hypersil Gold 1.9µm C18 with Water:ACN and 0.1% Formic Acid312.8 seconds40023050
UFZ_Phenomenex = Kinetex Core-Shell C18 2.6 um, 3.0 x 100 mm, Phenomenex with Water:MeOH and 0.1% Formic Acid999.2 seconds40023050
SNU_RIKEN_POS = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid230.7 seconds40023050
RPMMFDA = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid303.0 seconds40023050
MTBLS87 = Merck SeQuant ZIC-pHILIC column with ACN:Water and :ammonium carbonate472.4 seconds40023050
KI_GIAR_zic_HILIC_pH2_7 = Merck SeQuant ZIC-HILIC with ACN:Water and 0.1% FA236.5 seconds40023050
Meister zic-pHILIC pH9.3 = Merck SeQuant ZIC-pHILIC column with ACN:Water 5mM NH4Ac pH9.3 and 5mM ammonium acetate in water123.5 seconds40023050

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
3-Oxohexanoic acidCCCC(=O)CC(O)=O2168.5Standard polar33892256
3-Oxohexanoic acidCCCC(=O)CC(O)=O1047.7Standard non polar33892256
3-Oxohexanoic acidCCCC(=O)CC(O)=O1129.5Semi standard non polar33892256

Derivatized

Derivative Name / StructureSMILESKovats RI ValueColumn TypeReference
3-Oxohexanoic acid,1TMS,isomer #1CCCC(=O)CC(=O)O[Si](C)(C)C1179.0Semi standard non polar33892256
3-Oxohexanoic acid,1TMS,isomer #2CCCC(=CC(=O)O)O[Si](C)(C)C1330.8Semi standard non polar33892256
3-Oxohexanoic acid,1TMS,isomer #3CCC=C(CC(=O)O)O[Si](C)(C)C1300.5Semi standard non polar33892256
3-Oxohexanoic acid,2TMS,isomer #1CCCC(=CC(=O)O[Si](C)(C)C)O[Si](C)(C)C1366.0Semi standard non polar33892256
3-Oxohexanoic acid,2TMS,isomer #1CCCC(=CC(=O)O[Si](C)(C)C)O[Si](C)(C)C1340.2Standard non polar33892256
3-Oxohexanoic acid,2TMS,isomer #1CCCC(=CC(=O)O[Si](C)(C)C)O[Si](C)(C)C1361.0Standard polar33892256
3-Oxohexanoic acid,2TMS,isomer #2CCC=C(CC(=O)O[Si](C)(C)C)O[Si](C)(C)C1354.6Semi standard non polar33892256
3-Oxohexanoic acid,2TMS,isomer #2CCC=C(CC(=O)O[Si](C)(C)C)O[Si](C)(C)C1382.2Standard non polar33892256
3-Oxohexanoic acid,2TMS,isomer #2CCC=C(CC(=O)O[Si](C)(C)C)O[Si](C)(C)C1402.8Standard polar33892256
3-Oxohexanoic acid,1TBDMS,isomer #1CCCC(=O)CC(=O)O[Si](C)(C)C(C)(C)C1400.2Semi standard non polar33892256
3-Oxohexanoic acid,1TBDMS,isomer #2CCCC(=CC(=O)O)O[Si](C)(C)C(C)(C)C1560.1Semi standard non polar33892256
3-Oxohexanoic acid,1TBDMS,isomer #3CCC=C(CC(=O)O)O[Si](C)(C)C(C)(C)C1534.7Semi standard non polar33892256
3-Oxohexanoic acid,2TBDMS,isomer #1CCCC(=CC(=O)O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C1791.8Semi standard non polar33892256
3-Oxohexanoic acid,2TBDMS,isomer #1CCCC(=CC(=O)O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C1758.4Standard non polar33892256
3-Oxohexanoic acid,2TBDMS,isomer #1CCCC(=CC(=O)O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C1687.6Standard polar33892256
3-Oxohexanoic acid,2TBDMS,isomer #2CCC=C(CC(=O)O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C1786.6Semi standard non polar33892256
3-Oxohexanoic acid,2TBDMS,isomer #2CCC=C(CC(=O)O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C1797.5Standard non polar33892256
3-Oxohexanoic acid,2TBDMS,isomer #2CCC=C(CC(=O)O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C1715.3Standard polar33892256
Spectra
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 IDFDB027867
KNApSAcK IDNot Available
Chemspider ID388729
KEGG Compound IDC02122
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound439658
PDB IDNot Available
ChEBI ID28422
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