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Showing metabocard for 1,3-Cyclohexanedione (HMDB0244161)

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Record Information
Version5.0
StatusDetected but not Quantified
Creation Date2021-09-10 21:20:41 UTC
Update Date2021-09-26 22:51:44 UTC
HMDB IDHMDB0244161
Secondary Accession NumbersNone
Metabolite Identification
Common Name1,3-Cyclohexanedione
Descriptioncyclohexane-1,3-dione, also known as dihydroresorcinol, belongs to the class of organic compounds known as beta-diketones. These are organic compounds containing two keto groups separated by a single carbon atom. cyclohexane-1,3-dione exists in all living organisms, ranging from bacteria to humans. Based on a literature review very few articles have been published on cyclohexane-1,3-dione. This compound has been identified in human blood as reported by (PMID: 31557052 ). 1,3-cyclohexanedione is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically 1,3-Cyclohexanedione is part of the human exposome. The exposome can be defined as the collection of all the exposures of an individual in a lifetime and how those exposures relate to health. An individual's exposure begins before birth and includes insults from environmental and occupational sources.
Structure
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MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0244161 (1,3-Cyclohexanedione)

 
  Mrv1533006081517292D          
 
  8  8  0  0  0  0            999 V2000
   13.3399   -9.4554    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3399  -10.2807    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6234   -9.0464    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6234  -10.6971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.0452  -10.6858    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.9181   -9.4554    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6196   -8.2735    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.9181  -10.2807    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
  6  8  1  0  0  0  0
M  END
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3D MOL for HMDB0244161 (1,3-Cyclohexanedione)

HMDB0244161
     RDKit          3D
1,3-Cyclohexanedione
 16 16  0  0  0  0  0  0  0  0999 V2000
   -2.3566   -1.0267    0.5487 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3312   -0.5001    0.1610 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2315   -1.3672   -0.3410 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0599   -0.8112    0.2559 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2276    0.5531   -0.3944 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2027    1.4215    0.2205 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5427    2.4648    0.7195 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2038    0.9716    0.1976 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1837   -1.3448   -1.4555 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3169   -2.4058    0.0130 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8600   -0.6807    1.3400 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9203   -1.4754    0.0786 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0502    0.4609   -1.5057 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2530    0.9354   -0.2270 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7358    1.4089    1.0813 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7571    1.3957   -0.6924 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  2  0
  6  8  1  0
  8  2  1  0
  3  9  1  0
  3 10  1  0
  4 11  1  0
  4 12  1  0
  5 13  1  0
  5 14  1  0
  8 15  1  0
  8 16  1  0
M  END
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3D SDF for HMDB0244161 (1,3-Cyclohexanedione)

 
  Mrv1533006081517292D          
 
  8  8  0  0  0  0            999 V2000
   13.3399   -9.4554    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3399  -10.2807    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6234   -9.0464    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6234  -10.6971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.0452  -10.6858    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.9181   -9.4554    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6196   -8.2735    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.9181  -10.2807    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
  6  8  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0244161

> <DATABASE_NAME>
hmdb

> <SMILES>
O=C1CCCC(=O)C1

> <INCHI_IDENTIFIER>
InChI=1S/C6H8O2/c7-5-2-1-3-6(8)4-5/h1-4H2

> <INCHI_KEY>
HJSLFCCWAKVHIW-UHFFFAOYSA-N

> <FORMULA>
C6H8O2

> <MOLECULAR_WEIGHT>
112.128

> <EXACT_MASS>
112.052429498

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
16

> <JCHEM_AVERAGE_POLARIZABILITY>
11.23690602222177

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
cyclohexane-1,3-dione

> <ALOGPS_LOGP>
0.34

> <JCHEM_LOGP>
0.8209109033333337

> <ALOGPS_LOGS>
-0.06

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
8.177600420904934

> <JCHEM_PKA_STRONGEST_BASIC>
-7.189404974474961

> <JCHEM_POLAR_SURFACE_AREA>
34.14

> <JCHEM_REFRACTIVITY>
28.9406

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
9.87e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
1,3 cyclohexanedione

> <JCHEM_VEBER_RULE>
1

$$$$
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3D-SDF for HMDB0244161 (1,3-Cyclohexanedione)

HMDB0244161
     RDKit          3D
1,3-Cyclohexanedione
 16 16  0  0  0  0  0  0  0  0999 V2000
   -2.3566   -1.0267    0.5487 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3312   -0.5001    0.1610 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2315   -1.3672   -0.3410 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0599   -0.8112    0.2559 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2276    0.5531   -0.3944 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2027    1.4215    0.2205 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5427    2.4648    0.7195 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2038    0.9716    0.1976 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1837   -1.3448   -1.4555 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3169   -2.4058    0.0130 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8600   -0.6807    1.3400 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9203   -1.4754    0.0786 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0502    0.4609   -1.5057 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2530    0.9354   -0.2270 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7358    1.4089    1.0813 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7571    1.3957   -0.6924 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  2  0
  6  8  1  0
  8  2  1  0
  3  9  1  0
  3 10  1  0
  4 11  1  0
  4 12  1  0
  5 13  1  0
  5 14  1  0
  8 15  1  0
  8 16  1  0
M  END
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PDB for HMDB0244161 (1,3-Cyclohexanedione)

HEADER    PROTEIN                                 08-JUN-15   NONE
TITLE     NULL                                                        
COMPND    MOLECULE:                                                   
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   08-JUN-15         0                                  
HETATM    1  C   UNK     0      24.901 -17.650   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      24.901 -19.191   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      23.564 -16.887   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      23.564 -19.968   0.000  0.00  0.00           C+0
HETATM    5  O   UNK     0      26.218 -19.947   0.000  0.00  0.00           O+0
HETATM    6  C   UNK     0      22.247 -17.650   0.000  0.00  0.00           C+0
HETATM    7  O   UNK     0      23.557 -15.444   0.000  0.00  0.00           O+0
HETATM    8  C   UNK     0      22.247 -19.191   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    8                                                       
CONECT    7    3                                                            
CONECT    8    4    6                                                       
MASTER        0    0    0    0    0    0    0    0    8    0   16    0
END
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3D PDB for HMDB0244161 (1,3-Cyclohexanedione)

COMPND    HMDB0244161
HETATM    1  O1  UNL     1      -2.357  -1.027   0.549  1.00  0.00           O  
HETATM    2  C1  UNL     1      -1.331  -0.500   0.161  1.00  0.00           C  
HETATM    3  C2  UNL     1      -0.232  -1.367  -0.341  1.00  0.00           C  
HETATM    4  C3  UNL     1       1.060  -0.811   0.256  1.00  0.00           C  
HETATM    5  C4  UNL     1       1.228   0.553  -0.394  1.00  0.00           C  
HETATM    6  C5  UNL     1       0.203   1.421   0.221  1.00  0.00           C  
HETATM    7  O2  UNL     1       0.543   2.465   0.720  1.00  0.00           O  
HETATM    8  C6  UNL     1      -1.204   0.972   0.198  1.00  0.00           C  
HETATM    9  H1  UNL     1      -0.184  -1.345  -1.456  1.00  0.00           H  
HETATM   10  H2  UNL     1      -0.317  -2.406   0.013  1.00  0.00           H  
HETATM   11  H3  UNL     1       0.860  -0.681   1.340  1.00  0.00           H  
HETATM   12  H4  UNL     1       1.920  -1.475   0.079  1.00  0.00           H  
HETATM   13  H5  UNL     1       1.050   0.461  -1.506  1.00  0.00           H  
HETATM   14  H6  UNL     1       2.253   0.935  -0.227  1.00  0.00           H  
HETATM   15  H7  UNL     1      -1.736   1.409   1.081  1.00  0.00           H  
HETATM   16  H8  UNL     1      -1.757   1.396  -0.692  1.00  0.00           H  
CONECT    1    2    2
CONECT    2    3    8
CONECT    3    4    9   10
CONECT    4    5   11   12
CONECT    5    6   13   14
CONECT    6    7    7    8
CONECT    8   15   16
END
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SMILES for HMDB0244161 (1,3-Cyclohexanedione)

O=C1CCCC(=O)C1
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INCHI for HMDB0244161 (1,3-Cyclohexanedione)

InChI=1S/C6H8O2/c7-5-2-1-3-6(8)4-5/h1-4H2
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View in JSmolView NMR AssignmentsView Stereo Labels
Synonyms
ValueSource
1,3-CyclohexanedioneChEBI
DihydroresorcinolChEBI
Chemical FormulaC6H8O2
Average Molecular Weight112.128
Monoisotopic Molecular Weight112.052429498
IUPAC Namecyclohexane-1,3-dione
Traditional Name1,3 cyclohexanedione
CAS Registry NumberNot Available
SMILES
O=C1CCCC(=O)C1
InChI Identifier
InChI=1S/C6H8O2/c7-5-2-1-3-6(8)4-5/h1-4H2
InChI KeyHJSLFCCWAKVHIW-UHFFFAOYSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as beta-diketones. These are organic compounds containing two keto groups separated by a single carbon atom.
KingdomOrganic compounds
Super ClassOrganic oxygen compounds
ClassOrganooxygen compounds
Sub ClassCarbonyl compounds
Direct ParentBeta-diketones
Alternative Parents
Substituents
  • 1,3-diketone
  • Cyclic ketone
  • Ketone
  • Organic oxide
  • Hydrocarbon derivative
  • Aliphatic homomonocyclic compound
Molecular FrameworkAliphatic homomonocyclic compounds
External Descriptors
Ontology
Physiological effectNot Available
Disposition
Biological locationSource
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
logP0.34ALOGPS
logP0.82ChemAxon
logS-0.06ALOGPS
pKa (Strongest Acidic)8.18ChemAxon
pKa (Strongest Basic)-7.2ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count2ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area34.14 ŲChemAxon
Rotatable Bond Count0ChemAxon
Refractivity28.94 m³·mol⁻¹ChemAxon
Polarizability11.24 ųChemAxon
Number of Rings1ChemAxon
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]+127.26630932474
DeepCCS[M-H]-124.94930932474
DeepCCS[M-2H]-161.17830932474
DeepCCS[M+Na]+135.93330932474
AllCCS[M+H]+124.432859911
AllCCS[M+H-H2O]+119.532859911
AllCCS[M+NH4]+128.932859911
AllCCS[M+Na]+130.232859911
AllCCS[M-H]-121.632859911
AllCCS[M+Na-2H]-124.132859911
AllCCS[M+HCOO]-127.032859911

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, 2022.2.74 minutes32390414
Predicted by Siyang on May 30, 202210.0571 minutes33406817
Predicted by Siyang using ReTip algorithm on June 8, 20222.19 minutes32390414
Fem_Long = Waters ACQUITY UPLC HSS T3 C18 with Water:MeOH and 0.1% Formic Acid1362.4 seconds40023050
Fem_Lipids = Ascentis Express C18 with (60:40 water:ACN):(90:10 IPA:ACN) and 10mM NH4COOH + 0.1% Formic Acid366.6 seconds40023050
Life_Old = Waters ACQUITY UPLC BEH C18 with Water:(20:80 acetone:ACN) and 0.1% Formic Acid126.8 seconds40023050
Life_New = RP Waters ACQUITY UPLC HSS T3 C18 with Water:(30:70 MeOH:ACN) and 0.1% Formic Acid242.1 seconds40023050
RIKEN = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid181.5 seconds40023050
Eawag_XBridgeC18 = XBridge C18 3.5u 2.1x50 mm with Water:MeOH and 0.1% Formic Acid316.9 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 Acid409.8 seconds40023050
HILIC_BDD_2 = Merck SeQuant ZIC-HILIC with ACN(0.1% formic acid):water(16 mM ammonium formate)111.1 seconds40023050
UniToyama_Atlantis = RP Waters Atlantis T3 (2.1 x 150 mm, 5 um) with ACN:Water and 0.1% Formic Acid839.8 seconds40023050
BDD_C18 = Hypersil Gold 1.9µm C18 with Water:ACN and 0.1% Formic Acid277.5 seconds40023050
UFZ_Phenomenex = Kinetex Core-Shell C18 2.6 um, 3.0 x 100 mm, Phenomenex with Water:MeOH and 0.1% Formic Acid859.9 seconds40023050
SNU_RIKEN_POS = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid212.4 seconds40023050
RPMMFDA = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid304.4 seconds40023050
MTBLS87 = Merck SeQuant ZIC-pHILIC column with ACN:Water and :ammonium carbonate517.5 seconds40023050
KI_GIAR_zic_HILIC_pH2_7 = Merck SeQuant ZIC-HILIC with ACN:Water and 0.1% FA310.4 seconds40023050
Meister zic-pHILIC pH9.3 = Merck SeQuant ZIC-pHILIC column with ACN:Water 5mM NH4Ac pH9.3 and 5mM ammonium acetate in water152.0 seconds40023050

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
1,3-CyclohexanedioneO=C1CCCC(=O)C11852.2Standard polar33892256
1,3-CyclohexanedioneO=C1CCCC(=O)C1924.5Standard non polar33892256
1,3-CyclohexanedioneO=C1CCCC(=O)C11073.4Semi standard non polar33892256

Derivatized

Derivative Name / StructureSMILESKovats RI ValueColumn TypeReference
1,3-Cyclohexanedione,1TMS,isomer #1C[Si](C)(C)OC1=CC(=O)CCC11289.9Semi standard non polar33892256
1,3-Cyclohexanedione,1TMS,isomer #1C[Si](C)(C)OC1=CC(=O)CCC11234.8Standard non polar33892256
1,3-Cyclohexanedione,1TMS,isomer #1C[Si](C)(C)OC1=CC(=O)CCC11625.8Standard polar33892256
1,3-Cyclohexanedione,1TMS,isomer #2C[Si](C)(C)OC1=CCCC(=O)C11250.3Semi standard non polar33892256
1,3-Cyclohexanedione,1TMS,isomer #2C[Si](C)(C)OC1=CCCC(=O)C11250.5Standard non polar33892256
1,3-Cyclohexanedione,1TMS,isomer #2C[Si](C)(C)OC1=CCCC(=O)C11598.5Standard polar33892256
1,3-Cyclohexanedione,2TMS,isomer #1C[Si](C)(C)OC1=CCCC(O[Si](C)(C)C)=C11410.2Semi standard non polar33892256
1,3-Cyclohexanedione,2TMS,isomer #1C[Si](C)(C)OC1=CCCC(O[Si](C)(C)C)=C11417.8Standard non polar33892256
1,3-Cyclohexanedione,2TMS,isomer #1C[Si](C)(C)OC1=CCCC(O[Si](C)(C)C)=C11634.5Standard polar33892256
1,3-Cyclohexanedione,2TMS,isomer #2C[Si](C)(C)OC1=CCC=C(O[Si](C)(C)C)C11362.0Semi standard non polar33892256
1,3-Cyclohexanedione,2TMS,isomer #2C[Si](C)(C)OC1=CCC=C(O[Si](C)(C)C)C11480.6Standard non polar33892256
1,3-Cyclohexanedione,2TMS,isomer #2C[Si](C)(C)OC1=CCC=C(O[Si](C)(C)C)C11622.6Standard polar33892256
1,3-Cyclohexanedione,1TBDMS,isomer #1CC(C)(C)[Si](C)(C)OC1=CC(=O)CCC11536.7Semi standard non polar33892256
1,3-Cyclohexanedione,1TBDMS,isomer #1CC(C)(C)[Si](C)(C)OC1=CC(=O)CCC11470.7Standard non polar33892256
1,3-Cyclohexanedione,1TBDMS,isomer #1CC(C)(C)[Si](C)(C)OC1=CC(=O)CCC11809.4Standard polar33892256
1,3-Cyclohexanedione,1TBDMS,isomer #2CC(C)(C)[Si](C)(C)OC1=CCCC(=O)C11495.7Semi standard non polar33892256
1,3-Cyclohexanedione,1TBDMS,isomer #2CC(C)(C)[Si](C)(C)OC1=CCCC(=O)C11468.4Standard non polar33892256
1,3-Cyclohexanedione,1TBDMS,isomer #2CC(C)(C)[Si](C)(C)OC1=CCCC(=O)C11795.8Standard polar33892256
1,3-Cyclohexanedione,2TBDMS,isomer #1CC(C)(C)[Si](C)(C)OC1=CCCC(O[Si](C)(C)C(C)(C)C)=C11855.4Semi standard non polar33892256
1,3-Cyclohexanedione,2TBDMS,isomer #1CC(C)(C)[Si](C)(C)OC1=CCCC(O[Si](C)(C)C(C)(C)C)=C11797.1Standard non polar33892256
1,3-Cyclohexanedione,2TBDMS,isomer #1CC(C)(C)[Si](C)(C)OC1=CCCC(O[Si](C)(C)C(C)(C)C)=C11873.1Standard polar33892256
1,3-Cyclohexanedione,2TBDMS,isomer #2CC(C)(C)[Si](C)(C)OC1=CCC=C(O[Si](C)(C)C(C)(C)C)C11806.0Semi standard non polar33892256
1,3-Cyclohexanedione,2TBDMS,isomer #2CC(C)(C)[Si](C)(C)OC1=CCC=C(O[Si](C)(C)C(C)(C)C)C11835.5Standard non polar33892256
1,3-Cyclohexanedione,2TBDMS,isomer #2CC(C)(C)[Si](C)(C)OC1=CCC=C(O[Si](C)(C)C(C)(C)C)C11852.3Standard polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted GC-MSPredicted GC-MS Spectrum - 1,3-Cyclohexanedione GC-MS (Non-derivatized) - 70eV, Positivesplash10-0006-9000000000-2df649c0e0d016e20ba12021-09-24Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 1,3-Cyclohexanedione GC-MS (Non-derivatized) - 70eV, PositiveNot Available2021-10-12Wishart LabView Spectrum

MS/MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Experimental LC-MS/MSLC-MS/MS Spectrum - 1,3-Cyclohexanedione 35V, Positive-QTOFsplash10-08ml-9400000000-c67b9064422828b7f32a2021-09-20HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - 1,3-Cyclohexanedione 35V, Negative-QTOFsplash10-03di-6900000000-35bfbcb330398e1aea592021-09-20HMDB team, MONAView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 1,3-Cyclohexanedione 10V, Positive-QTOFsplash10-03di-2900000000-6dd1fcb3f38ef8fafbec2016-08-02Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 1,3-Cyclohexanedione 20V, Positive-QTOFsplash10-03di-7900000000-91ced08019662ffe3e5d2016-08-02Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 1,3-Cyclohexanedione 40V, Positive-QTOFsplash10-0006-9000000000-48ecf01faf129d905bb02016-08-02Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 1,3-Cyclohexanedione 10V, Negative-QTOFsplash10-03di-0900000000-0c6dd18bbd8976d4afec2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 1,3-Cyclohexanedione 20V, Negative-QTOFsplash10-03di-1900000000-deab09e0cda5380407492016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 1,3-Cyclohexanedione 40V, Negative-QTOFsplash10-0006-9000000000-c525bf2854d9c109864f2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 1,3-Cyclohexanedione 10V, Positive-QTOFsplash10-03di-9600000000-062b908919786a2f47152021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 1,3-Cyclohexanedione 20V, Positive-QTOFsplash10-00kf-9000000000-548d878fec212a76cf832021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 1,3-Cyclohexanedione 40V, Positive-QTOFsplash10-0006-9000000000-7f97cbace3fb535b89842021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 1,3-Cyclohexanedione 10V, Negative-QTOFsplash10-03di-3900000000-b09b5282e5f01470857b2021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 1,3-Cyclohexanedione 20V, Negative-QTOFsplash10-03dl-9600000000-183f5b359ee61eff08432021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 1,3-Cyclohexanedione 40V, Negative-QTOFsplash10-0006-9000000000-740d884f90a017ed25a62021-10-12Wishart LabView Spectrum

NMR Spectra

Spectrum TypeDescriptionDeposition DateSourceView
Predicted 1D NMR13C NMR Spectrum (1D, 100 MHz, D2O, predicted)2021-10-12Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 100 MHz, D2O, predicted)2021-10-12Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 1000 MHz, D2O, predicted)2021-10-12Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 1000 MHz, D2O, predicted)2021-10-12Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 200 MHz, D2O, predicted)2021-10-12Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 200 MHz, D2O, predicted)2021-10-12Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 300 MHz, D2O, predicted)2021-10-12Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 300 MHz, D2O, predicted)2021-10-12Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 400 MHz, D2O, predicted)2021-10-12Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 400 MHz, D2O, predicted)2021-10-12Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 500 MHz, D2O, predicted)2021-10-12Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 500 MHz, D2O, predicted)2021-10-12Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 600 MHz, D2O, predicted)2021-10-12Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 600 MHz, D2O, predicted)2021-10-12Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 700 MHz, D2O, predicted)2021-10-12Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 700 MHz, D2O, predicted)2021-10-12Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 800 MHz, D2O, predicted)2021-10-12Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 800 MHz, D2O, predicted)2021-10-12Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 900 MHz, D2O, predicted)2021-10-12Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 900 MHz, D2O, predicted)2021-10-12Wishart LabView Spectrum
Biological Properties
Cellular LocationsNot Available
Biospecimen Locations
  • Blood
Tissue LocationsNot Available
Pathways
Normal Concentrations
BiospecimenStatusValueAgeSexConditionReferenceDetails
BloodDetected but not QuantifiedNot QuantifiedNot SpecifiedNot SpecifiedNormal details
Abnormal Concentrations
Not Available
Associated Disorders and Diseases
Disease ReferencesNone
Associated OMIM IDsNone
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FooDB IDNot Available
KNApSAcK IDNot Available
Chemspider ID10004
KEGG Compound IDC01066
BioCyc IDCYCLOHEXANE-13-DIONE
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem CompoundNot Available
PDB IDNot Available
ChEBI ID17766
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB IDNot Available
Good Scents IDrw1146821
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Not Available
General References
  1. Barupal DK, Fiehn O: Generating the Blood Exposome Database Using a Comprehensive Text Mining and Database Fusion Approach. Environ Health Perspect. 2019 Sep;127(9):97008. doi: 10.1289/EHP4713. Epub 2019 Sep 26. [PubMed:31557052 ]