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Showing metabocard for Solketal (HMDB0258367)

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Record Information
Version5.0
StatusDetected but not Quantified
Creation Date2021-09-11 19:48:42 UTC
Update Date2021-09-26 23:15:11 UTC
HMDB IDHMDB0258367
Secondary Accession NumbersNone
Metabolite Identification
Common NameSolketal
Description(2,2-dimethyl-1,3-dioxolan-4-yl)methanol belongs to the class of organic compounds known as ketals. These are acetals derived from ketones by replacement of the oxo group by two hydrocarbyloxy groups R2C(OR)2 ( R not Hydrogen ). This term, once abandoned, has been reinstated as a subclass of acetals. Based on a literature review very few articles have been published on (2,2-dimethyl-1,3-dioxolan-4-yl)methanol. This compound has been identified in human blood as reported by (PMID: 31557052 ). Solketal is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically Solketal 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 HMDB0258367 (Solketal)


  Mrv1652309112121492D          

  9  9  0  0  0  0            999 V2000
    0.0157    1.7274    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5678    1.1143    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2352    0.6294    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9803   -0.1553    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1553   -0.1553    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0997    0.6294    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3297   -0.8227    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0059   -1.5764    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1198    1.7274    0.0000 C   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
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  2  6  1  0  0  0  0
  5  7  1  0  0  0  0
  7  8  1  0  0  0  0
  2  9  1  0  0  0  0
M  END
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3D MOL for HMDB0258367 (Solketal)

HMDB0258367
     RDKit          3D
Solketal
 21 21  0  0  0  0  0  0  0  0999 V2000
   -2.0112   -0.4974    1.2449 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1338    0.1579    0.1705 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8768    1.2887   -0.5067 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7812   -0.8316   -0.7120 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5869   -1.0958   -0.5145 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0472    0.2784   -0.0358 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3577    0.1962    0.7006 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4173   -0.1361   -0.1027 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0051    0.6170    0.8059 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0043   -0.6349    0.8164 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0521    0.1866    2.0989 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4962   -1.4661    1.4810 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9795    1.0696   -0.5563 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7898    2.2413    0.0548 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5081    1.3827   -1.5601 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0884   -1.4220   -1.4234 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6240   -1.8433    0.3175 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0657    0.9386   -0.8970 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5466    1.1960    1.1403 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3100   -0.5162    1.5410 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5942   -1.1096   -0.1042 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  1  0
  6  7  1  0
  7  8  1  0
  6  9  1  0
  9  2  1  0
  1 10  1  0
  1 11  1  0
  1 12  1  0
  3 13  1  0
  3 14  1  0
  3 15  1  0
  5 16  1  0
  5 17  1  0
  6 18  1  0
  7 19  1  0
  7 20  1  0
  8 21  1  0
M  END
Download

3D SDF for HMDB0258367 (Solketal)


  Mrv1652309112121492D          

  9  9  0  0  0  0            999 V2000
    0.0157    1.7274    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5678    1.1143    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2352    0.6294    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9803   -0.1553    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1553   -0.1553    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0997    0.6294    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3297   -0.8227    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0059   -1.5764    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1198    1.7274    0.0000 C   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
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  2  6  1  0  0  0  0
  5  7  1  0  0  0  0
  7  8  1  0  0  0  0
  2  9  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0258367

> <DATABASE_NAME>
hmdb

> <SMILES>
CC1(C)OCC(CO)O1

> <INCHI_IDENTIFIER>
InChI=1S/C6H12O3/c1-6(2)8-4-5(3-7)9-6/h5,7H,3-4H2,1-2H3

> <INCHI_KEY>
RNVYQYLELCKWAN-UHFFFAOYSA-N

> <FORMULA>
C6H12O3

> <MOLECULAR_WEIGHT>
132.159

> <EXACT_MASS>
132.078644246

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
21

> <JCHEM_AVERAGE_POLARIZABILITY>
13.869232594258097

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2,2-dimethyl-1,3-dioxolan-4-yl)methanol

> <ALOGPS_LOGP>
-0.14

> <JCHEM_LOGP>
-0.1365894070000004

> <ALOGPS_LOGS>
0.41

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
14.596532560014005

> <JCHEM_PKA_STRONGEST_BASIC>
-2.975276658249875

> <JCHEM_POLAR_SURFACE_AREA>
38.69

> <JCHEM_REFRACTIVITY>
32.723099999999995

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.42e+02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
solketal

> <JCHEM_VEBER_RULE>
1

$$$$
Download

3D-SDF for HMDB0258367 (Solketal)

HMDB0258367
     RDKit          3D
Solketal
 21 21  0  0  0  0  0  0  0  0999 V2000
   -2.0112   -0.4974    1.2449 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1338    0.1579    0.1705 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8768    1.2887   -0.5067 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7812   -0.8316   -0.7120 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5869   -1.0958   -0.5145 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0472    0.2784   -0.0358 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3577    0.1962    0.7006 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4173   -0.1361   -0.1027 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0051    0.6170    0.8059 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0043   -0.6349    0.8164 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0521    0.1866    2.0989 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4962   -1.4661    1.4810 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9795    1.0696   -0.5563 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7898    2.2413    0.0548 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5081    1.3827   -1.5601 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0884   -1.4220   -1.4234 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6240   -1.8433    0.3175 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0657    0.9386   -0.8970 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5466    1.1960    1.1403 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3100   -0.5162    1.5410 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5942   -1.1096   -0.1042 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  1  0
  6  7  1  0
  7  8  1  0
  6  9  1  0
  9  2  1  0
  1 10  1  0
  1 11  1  0
  1 12  1  0
  3 13  1  0
  3 14  1  0
  3 15  1  0
  5 16  1  0
  5 17  1  0
  6 18  1  0
  7 19  1  0
  7 20  1  0
  8 21  1  0
M  END
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PDB for HMDB0258367 (Solketal)

HEADER    PROTEIN                                 11-SEP-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   11-SEP-21         0                                  
HETATM    1  C   UNK     0       0.029   3.224   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       1.060   2.080   0.000  0.00  0.00           C+0
HETATM    3  O   UNK     0       2.306   1.175   0.000  0.00  0.00           O+0
HETATM    4  C   UNK     0       1.830  -0.290   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       0.290  -0.290   0.000  0.00  0.00           C+0
HETATM    6  O   UNK     0      -0.186   1.175   0.000  0.00  0.00           O+0
HETATM    7  C   UNK     0      -0.615  -1.536   0.000  0.00  0.00           C+0
HETATM    8  O   UNK     0       0.011  -2.943   0.000  0.00  0.00           O+0
HETATM    9  C   UNK     0       2.090   3.224   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3    6    9                                             
CONECT    3    2    4                                                       
CONECT    4    3    5                                                       
CONECT    5    4    6    7                                                  
CONECT    6    5    2                                                       
CONECT    7    5    8                                                       
CONECT    8    7                                                            
CONECT    9    2                                                            
MASTER        0    0    0    0    0    0    0    0    9    0   18    0
END
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3D PDB for HMDB0258367 (Solketal)

COMPND    HMDB0258367
HETATM    1  C1  UNL     1      -2.011  -0.497   1.245  1.00  0.00           C  
HETATM    2  C2  UNL     1      -1.134   0.158   0.171  1.00  0.00           C  
HETATM    3  C3  UNL     1      -1.877   1.289  -0.507  1.00  0.00           C  
HETATM    4  O1  UNL     1      -0.781  -0.832  -0.712  1.00  0.00           O  
HETATM    5  C4  UNL     1       0.587  -1.096  -0.515  1.00  0.00           C  
HETATM    6  C5  UNL     1       1.047   0.278  -0.036  1.00  0.00           C  
HETATM    7  C6  UNL     1       2.358   0.196   0.701  1.00  0.00           C  
HETATM    8  O2  UNL     1       3.417  -0.136  -0.103  1.00  0.00           O  
HETATM    9  O3  UNL     1      -0.005   0.617   0.806  1.00  0.00           O  
HETATM   10  H1  UNL     1      -3.004  -0.635   0.816  1.00  0.00           H  
HETATM   11  H2  UNL     1      -2.052   0.187   2.099  1.00  0.00           H  
HETATM   12  H3  UNL     1      -1.496  -1.466   1.481  1.00  0.00           H  
HETATM   13  H4  UNL     1      -2.979   1.070  -0.556  1.00  0.00           H  
HETATM   14  H5  UNL     1      -1.790   2.241   0.055  1.00  0.00           H  
HETATM   15  H6  UNL     1      -1.508   1.383  -1.560  1.00  0.00           H  
HETATM   16  H7  UNL     1       1.088  -1.422  -1.423  1.00  0.00           H  
HETATM   17  H8  UNL     1       0.624  -1.843   0.317  1.00  0.00           H  
HETATM   18  H9  UNL     1       1.066   0.939  -0.897  1.00  0.00           H  
HETATM   19  H10 UNL     1       2.547   1.196   1.140  1.00  0.00           H  
HETATM   20  H11 UNL     1       2.310  -0.516   1.541  1.00  0.00           H  
HETATM   21  H12 UNL     1       3.594  -1.110  -0.104  1.00  0.00           H  
CONECT    1    2   10   11   12
CONECT    2    3    4    9
CONECT    3   13   14   15
CONECT    4    5
CONECT    5    6   16   17
CONECT    6    7    9   18
CONECT    7    8   19   20
CONECT    8   21
END
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SMILES for HMDB0258367 (Solketal)

CC1(C)OCC(CO)O1
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INCHI for HMDB0258367 (Solketal)

InChI=1S/C6H12O3/c1-6(2)8-4-5(3-7)9-6/h5,7H,3-4H2,1-2H3
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View in JSmolView Stereo Labels
Synonyms
ValueSource
2,2-Dimethyl-1,3-dioxolane-4-methanolMeSH
2,2-Dimethyl-1,3-dioxolane-4-methanol, (DL)-isomerMeSH
2,2-Dimethyl-1,3-dioxolane-4-methanol, (R)-isomerMeSH
2,2-Dimethyl-1,3-dioxolane-4-methanol, (S)-isomerMeSH
2,2-Dimethyl-1,3-dioxolane-4-methanol, monosodium saltMeSH
2,2-Dimethyl-4-hydroxymethyl-1,3-dioxolaneMeSH
2,3-O-IsopropylideneglycerolMeSH
2,3-Isopropylidene-sn-glycerolMeSH
Glycerol acetonideMeSH
Chemical FormulaC6H12O3
Average Molecular Weight132.159
Monoisotopic Molecular Weight132.078644246
IUPAC Name(2,2-dimethyl-1,3-dioxolan-4-yl)methanol
Traditional Namesolketal
CAS Registry NumberNot Available
SMILES
CC1(C)OCC(CO)O1
InChI Identifier
InChI=1S/C6H12O3/c1-6(2)8-4-5(3-7)9-6/h5,7H,3-4H2,1-2H3
InChI KeyRNVYQYLELCKWAN-UHFFFAOYSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as ketals. These are acetals derived from ketones by replacement of the oxo group by two hydrocarbyloxy groups R2C(OR)2 ( R not Hydrogen ). This term, once abandoned, has been reinstated as a subclass of acetals.
KingdomOrganic compounds
Super ClassOrganic oxygen compounds
ClassOrganooxygen compounds
Sub ClassEthers
Direct ParentKetals
Alternative Parents
Substituents
  • Ketal
  • Meta-dioxolane
  • Oxacycle
  • Organoheterocyclic compound
  • Hydrocarbon derivative
  • Primary alcohol
  • Alcohol
  • Aliphatic heteromonocyclic compound
Molecular FrameworkAliphatic heteromonocyclic compounds
External DescriptorsNot Available
Ontology
Physiological effectNot Available
Disposition
Biological location
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
logP-0.14ALOGPS
logP-0.14ChemAxon
logS0.41ALOGPS
pKa (Strongest Acidic)14.6ChemAxon
pKa (Strongest Basic)-3ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count3ChemAxon
Hydrogen Donor Count1ChemAxon
Polar Surface Area38.69 ŲChemAxon
Rotatable Bond Count1ChemAxon
Refractivity32.72 m³·mol⁻¹ChemAxon
Polarizability13.87 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]+142.2730932474
DeepCCS[M-H]-139.58430932474
DeepCCS[M-2H]-176.07930932474
DeepCCS[M+Na]+151.17430932474
AllCCS[M+H]+129.832859911
AllCCS[M+H-H2O]+125.232859911
AllCCS[M+NH4]+134.032859911
AllCCS[M+Na]+135.232859911
AllCCS[M-H]-127.632859911
AllCCS[M+Na-2H]-130.032859911
AllCCS[M+HCOO]-132.632859911

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
SolketalCC1(C)OCC(CO)O11654.3Standard polar33892256
SolketalCC1(C)OCC(CO)O1933.1Standard non polar33892256
SolketalCC1(C)OCC(CO)O1945.3Semi standard non polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted GC-MSPredicted GC-MS Spectrum - Solketal GC-MS (Non-derivatized) - 70eV, Positivesplash10-0kml-9300000000-2ad6f7328260432a64802021-09-23Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Solketal GC-MS (Non-derivatized) - 70eV, PositiveNot Available2021-10-12Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Solketal GC-MS (TMS_1_1) - 70eV, PositiveNot Available2021-11-05Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Solketal GC-MS (TBDMS_1_1) - 70eV, PositiveNot Available2021-11-05Wishart 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 ID7247
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem CompoundNot Available
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 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 ]