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Showing NP-Card for solketal (NP0194526)

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Record Information
Version1.0
Created at2022-09-04 12:11:48 UTC
Updated at2022-09-04 12:11:48 UTC
NP-MRD IDNP0194526
Secondary Accession NumbersNone
Natural Product Identification
Common Namesolketal
DescriptionSolketal 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. solketal is found in Streptomyces violaceus. It was first documented in 2019 (PMID: 31557052). Based on a literature review very few articles have been published on Solketal.
Structure
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MOL3D MOLSDFPDBSMILESInChI

MOL for NP0194526 (solketal)


  Mrv1652309042214112D          

  9  9  0  0  0  0            999 V2000
    1.1198    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
    0.0157    1.7274    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
   -0.3297   -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
   -0.0997    0.6294    0.0000 O   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
  2  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  6  9  1  0  0  0  0
  2  9  1  0  0  0  0
M  END
Download

3D MOL for NP0194526 (solketal)

     RDKit          3D

 21 21  0  0  0  0  0  0  0  0999 V2000
    1.7959    1.2431   -0.5944 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1287    0.0502    0.0934 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0175   -0.4907    1.2109 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8649   -0.9560   -0.8046 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5046   -1.1819   -0.8098 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0417    0.1545   -0.3429 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.3208    0.0170    0.4174 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4072   -0.3232   -0.3448 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0609    0.5045    0.6149 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6462    1.6235    0.0267 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1072    2.0888   -0.7182 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2700    0.9250   -1.5603 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8371    0.0584    2.1643 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0566   -0.2884    0.9027 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8736   -1.5659    1.3060 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8052   -1.9668   -0.1087 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8066   -1.4503   -1.8192 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0700    0.8756   -1.1592 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1410   -0.7561    1.2177 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5302    0.9635    0.9529 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9094    0.4751   -0.6448 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  6
  7 19  1  0
  7 20  1  0
  8 21  1  0
M  END
Download

3D SDF for NP0194526 (solketal)


  Mrv1652309042214112D          

  9  9  0  0  0  0            999 V2000
    1.1198    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
    0.0157    1.7274    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
   -0.3297   -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
   -0.0997    0.6294    0.0000 O   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
  2  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  6  9  1  0  0  0  0
  2  9  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0194526

> <DATABASE_NAME>
NP-MRD

> <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

> <JCHEM_LOGP>
-0.1365894070000004

> <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

> <JCHEM_TRADITIONAL_IUPAC>
solketal

> <JCHEM_VEBER_RULE>
1

$$$$
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3D-SDF for NP0194526 (solketal)

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PDB for NP0194526 (solketal)
HEADER    PROTEIN                                 04-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   04-SEP-22         0                                  
HETATM    1  C   UNK     0       2.090   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  C   UNK     0       0.029   3.224   0.000  0.00  0.00           C+0
HETATM    4  O   UNK     0       2.306   1.175   0.000  0.00  0.00           O+0
HETATM    5  C   UNK     0       1.830  -0.290   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       0.290  -0.290   0.000  0.00  0.00           C+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  O   UNK     0      -0.186   1.175   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3    4    9                                             
CONECT    3    2                                                            
CONECT    4    2    5                                                       
CONECT    5    4    6                                                       
CONECT    6    5    7    9                                                  
CONECT    7    6    8                                                       
CONECT    8    7                                                            
CONECT    9    6    2                                                       
MASTER        0    0    0    0    0    0    0    0    9    0   18    0
END

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3D PDB for NP0194526 (solketal)
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SMILES for NP0194526 (solketal)
CC1(C)OCC(CO)O1
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INCHI for NP0194526 (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 JSmol
Synonyms
ValueSource
2,2-Dimethyl-1,3-dioxolane-4-methanolHMDB
2,2-Dimethyl-1,3-dioxolane-4-methanol, (DL)-isomerHMDB
2,2-Dimethyl-1,3-dioxolane-4-methanol, (R)-isomerHMDB
2,2-Dimethyl-1,3-dioxolane-4-methanol, (S)-isomerHMDB
2,2-Dimethyl-1,3-dioxolane-4-methanol, monosodium saltHMDB
2,2-Dimethyl-4-hydroxymethyl-1,3-dioxolaneHMDB
2,3-O-IsopropylideneglycerolHMDB
2,3-Isopropylidene-sn-glycerolHMDB
Glycerol acetonideHMDB
Chemical FormulaC6H12O3
Average Mass132.1590 Da
Monoisotopic Mass132.07864 Da
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
Experimental Spectra
Not Available
Predicted Spectra
Spectrum TypeDescriptionDepositor IDDepositor OrganizationDepositorDeposition DateView
1D NMR13C NMR Spectrum (1D, 25 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 100 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 252 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 1000 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 50 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 200 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 75 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 300 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 101 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 400 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 126 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 500 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 151 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 600 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 176 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 700 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 201 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 800 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 226 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 900 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
Chemical Shift Submissions
Not Available
Species
Species of Origin
Species NameSourceReference
Streptomyces violaceusLOTUS Database
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
Physical Properties
StateNot Available
Experimental Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogPNot AvailableNot Available
Predicted Properties
PropertyValueSource
logP-0.14ChemAxon
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
HMDB IDHMDB0258367  
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FoodDB IDNot Available
KNApSAcK IDNot Available
Chemspider ID7247  
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkSolketal  
METLIN IDNot Available
PubChem Compound7528  
PDB IDNot Available
ChEBI IDNot Available
Good Scents IDNot Available
References
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  ] 
  2. LOTUS database [Link]