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Showing metabocard for Paraldehyde (HMDB0032456)

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Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2012-09-11 17:49:54 UTC
Update Date2022-03-07 02:53:21 UTC
HMDB IDHMDB0032456
Secondary Accession Numbers
  • HMDB32456
Metabolite Identification
Common NameParaldehyde
DescriptionParaldehyde, also known as paral or paraacetaldehyde, belongs to the class of organic compounds known as trioxanes. Trioxanes are compounds containing a six-member aliphatic saturated heterocycle made up of three oxygen atoms and three carbon atoms. Based on a literature review a significant number of articles have been published on Paraldehyde.
Structure
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MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0032456 (Paraldehyde)

  Mrv0541 05061306312D          

  9  9  0  0  0  0            999 V2000
    2.1434   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  4  1  1  0  0  0  0
  5  2  1  0  0  0  0
  6  3  1  0  0  0  0
  7  4  1  0  0  0  0
  7  5  1  0  0  0  0
  8  4  1  0  0  0  0
  8  6  1  0  0  0  0
  9  5  1  0  0  0  0
  9  6  1  0  0  0  0
M  END
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3D MOL for HMDB0032456 (Paraldehyde)

HMDB0032456
     RDKit          3D
Paraldehyde
 21 21  0  0  0  0  0  0  0  0999 V2000
    2.6659   -0.1774   -0.4186 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1438   -0.2616   -0.3189 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6390    0.9957   -0.2663 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4166    1.2190    0.5539 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3666    2.1652   -0.1987 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1479    0.1463    0.9427 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5600   -1.0722    0.8905 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2939   -1.8911   -0.1760 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7994   -1.0871    0.7223 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9031    0.1774   -1.4554 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1470   -1.1594   -0.3176 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0781    0.5763    0.2869 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8106   -0.7430   -1.2629 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1381    1.7988    1.4836 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4165    1.9691    0.1208 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1324    3.2062    0.0201 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3324    1.9625   -1.2888 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7715   -1.5985    1.8685 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3762   -1.3369   -1.1291 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8912   -2.8985   -0.2752 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3436   -1.9908    0.2181 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  1  0
  4  6  1  0
  6  7  1  0
  7  8  1  0
  7  9  1  0
  9  2  1  0
  1 10  1  0
  1 11  1  0
  1 12  1  0
  2 13  1  0
  4 14  1  0
  5 15  1  0
  5 16  1  0
  5 17  1  0
  7 18  1  0
  8 19  1  0
  8 20  1  0
  8 21  1  0
M  END
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3D SDF for HMDB0032456 (Paraldehyde)

  Mrv0541 05061306312D          

  9  9  0  0  0  0            999 V2000
    2.1434   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  4  1  1  0  0  0  0
  5  2  1  0  0  0  0
  6  3  1  0  0  0  0
  7  4  1  0  0  0  0
  7  5  1  0  0  0  0
  8  4  1  0  0  0  0
  8  6  1  0  0  0  0
  9  5  1  0  0  0  0
  9  6  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0032456

> <DATABASE_NAME>
hmdb

> <SMILES>
CC1OC(C)OC(C)O1

> <INCHI_IDENTIFIER>
InChI=1S/C6H12O3/c1-4-7-5(2)9-6(3)8-4/h4-6H,1-3H3

> <INCHI_KEY>
SQYNKIJPMDEDEG-UHFFFAOYSA-N

> <FORMULA>
C6H12O3

> <MOLECULAR_WEIGHT>
132.1577

> <EXACT_MASS>
132.07864425

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_AVERAGE_POLARIZABILITY>
14.150803163627053

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2,4,6-trimethyl-1,3,5-trioxane

> <ALOGPS_LOGP>
0.33

> <JCHEM_LOGP>
0.8779749530000001

> <ALOGPS_LOGS>
0.13

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-4.0316438199655655

> <JCHEM_POLAR_SURFACE_AREA>
27.69

> <JCHEM_REFRACTIVITY>
32.085899999999995

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.77e+02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
paral

> <JCHEM_VEBER_RULE>
1

$$$$
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3D-SDF for HMDB0032456 (Paraldehyde)

HMDB0032456
     RDKit          3D
Paraldehyde
 21 21  0  0  0  0  0  0  0  0999 V2000
    2.6659   -0.1774   -0.4186 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1438   -0.2616   -0.3189 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6390    0.9957   -0.2663 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4166    1.2190    0.5539 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3666    2.1652   -0.1987 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1479    0.1463    0.9427 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5600   -1.0722    0.8905 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2939   -1.8911   -0.1760 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7994   -1.0871    0.7223 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9031    0.1774   -1.4554 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1470   -1.1594   -0.3176 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0781    0.5763    0.2869 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8106   -0.7430   -1.2629 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1381    1.7988    1.4836 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4165    1.9691    0.1208 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1324    3.2062    0.0201 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3324    1.9625   -1.2888 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7715   -1.5985    1.8685 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3762   -1.3369   -1.1291 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8912   -2.8985   -0.2752 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3436   -1.9908    0.2181 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  1  0
  4  6  1  0
  6  7  1  0
  7  8  1  0
  7  9  1  0
  9  2  1  0
  1 10  1  0
  1 11  1  0
  1 12  1  0
  2 13  1  0
  4 14  1  0
  5 15  1  0
  5 16  1  0
  5 17  1  0
  7 18  1  0
  8 19  1  0
  8 20  1  0
  8 21  1  0
M  END
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PDB for HMDB0032456 (Paraldehyde)

HEADER    PROTEIN                                 06-MAY-13   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   06-MAY-13         0                                  
HETATM    1  C   UNK     0       4.001  -0.770   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       1.334   3.850   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -1.334  -0.770   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       2.667   0.000   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       1.334   2.310   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM    7  O   UNK     0       2.667   1.540   0.000  0.00  0.00           O+0
HETATM    8  O   UNK     0       1.334  -0.770   0.000  0.00  0.00           O+0
HETATM    9  O   UNK     0       0.000   1.540   0.000  0.00  0.00           O+0
CONECT    1    4                                                            
CONECT    2    5                                                            
CONECT    3    6                                                            
CONECT    4    1    7    8                                                  
CONECT    5    2    7    9                                                  
CONECT    6    3    8    9                                                  
CONECT    7    4    5                                                       
CONECT    8    4    6                                                       
CONECT    9    5    6                                                       
MASTER        0    0    0    0    0    0    0    0    9    0   18    0
END
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3D PDB for HMDB0032456 (Paraldehyde)

COMPND    HMDB0032456
HETATM    1  C1  UNL     1       2.666  -0.177  -0.419  1.00  0.00           C  
HETATM    2  C2  UNL     1       1.144  -0.262  -0.319  1.00  0.00           C  
HETATM    3  O1  UNL     1       0.639   0.996  -0.266  1.00  0.00           O  
HETATM    4  C3  UNL     1      -0.417   1.219   0.554  1.00  0.00           C  
HETATM    5  C4  UNL     1      -1.367   2.165  -0.199  1.00  0.00           C  
HETATM    6  O2  UNL     1      -1.148   0.146   0.943  1.00  0.00           O  
HETATM    7  C5  UNL     1      -0.560  -1.072   0.891  1.00  0.00           C  
HETATM    8  C6  UNL     1      -1.294  -1.891  -0.176  1.00  0.00           C  
HETATM    9  O3  UNL     1       0.799  -1.087   0.722  1.00  0.00           O  
HETATM   10  H1  UNL     1       2.903   0.177  -1.455  1.00  0.00           H  
HETATM   11  H2  UNL     1       3.147  -1.159  -0.318  1.00  0.00           H  
HETATM   12  H3  UNL     1       3.078   0.576   0.287  1.00  0.00           H  
HETATM   13  H4  UNL     1       0.811  -0.743  -1.263  1.00  0.00           H  
HETATM   14  H5  UNL     1      -0.138   1.799   1.484  1.00  0.00           H  
HETATM   15  H6  UNL     1      -2.416   1.969   0.121  1.00  0.00           H  
HETATM   16  H7  UNL     1      -1.132   3.206   0.020  1.00  0.00           H  
HETATM   17  H8  UNL     1      -1.332   1.963  -1.289  1.00  0.00           H  
HETATM   18  H9  UNL     1      -0.772  -1.598   1.868  1.00  0.00           H  
HETATM   19  H10 UNL     1      -1.376  -1.337  -1.129  1.00  0.00           H  
HETATM   20  H11 UNL     1      -0.891  -2.898  -0.275  1.00  0.00           H  
HETATM   21  H12 UNL     1      -2.344  -1.991   0.218  1.00  0.00           H  
CONECT    1    2   10   11   12
CONECT    2    3    9   13
CONECT    3    4
CONECT    4    5    6   14
CONECT    5   15   16   17
CONECT    6    7
CONECT    7    8    9   18
CONECT    8   19   20   21
END
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SMILES for HMDB0032456 (Paraldehyde)

CC1OC(C)OC(C)O1
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INCHI for HMDB0032456 (Paraldehyde)

InChI=1S/C6H12O3/c1-4-7-5(2)9-6(3)8-4/h4-6H,1-3H3
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View in JSmolView Stereo Labels
Synonyms
Chemical FormulaC6H12O3
Average Molecular Weight132.1577
Monoisotopic Molecular Weight132.07864425
IUPAC Name2,4,6-trimethyl-1,3,5-trioxane
Traditional Nameparal
CAS Registry Number123-63-7
SMILES
CC1OC(C)OC(C)O1
InChI Identifier
InChI=1S/C6H12O3/c1-4-7-5(2)9-6(3)8-4/h4-6H,1-3H3
InChI KeySQYNKIJPMDEDEG-UHFFFAOYSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as trioxanes. Trioxanes are compounds containing a six-member aliphatic saturated heterocycle made up of three oxygen atoms and three carbon atoms.
KingdomOrganic compounds
Super ClassOrganoheterocyclic compounds
ClassTrioxanes
Sub ClassNot Available
Direct ParentTrioxanes
Alternative Parents
Substituents
  • 1,3,5-trioxane
  • Oxacycle
  • Acetal
  • Organic oxygen compound
  • Hydrocarbon derivative
  • Organooxygen compound
  • Aliphatic heteromonocyclic compound
Molecular FrameworkAliphatic heteromonocyclic compounds
External Descriptors
Ontology
Physiological effect
Organoleptic effect
Disposition
Biological locationSource
ProcessNot Available
Role
Industrial applicationBiological role
Physical Properties
StateLiquid
Experimental Molecular Properties
PropertyValueReference
Melting Point12.6 °CNot Available
Boiling Point123.00 to 124.00 °C. @ 760.00 mm HgThe Good Scents Company Information System
Water Solubility112 mg/mL at 30 °CNot Available
LogP0.67Not Available
Experimental Chromatographic PropertiesNot Available
Predicted Molecular Properties
Predicted Chromatographic Properties
Spectra
Biological Properties
Cellular Locations
  • Cytoplasm
  • Extracellular
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 IDDB09117
Phenol Explorer Compound IDNot Available
FooDB IDFDB010010
KNApSAcK IDNot Available
Chemspider ID21106173
KEGG Compound IDC07834
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkParaldehyde
METLIN IDNot Available
PubChem Compound31264
PDB IDNot Available
ChEBI ID27909
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB IDNot Available
Good Scents IDrw1048621
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Not Available
General References
  1. Gessner PK, Shakarjian MP: Interactions of paraldehyde with ethanol and chloral hydrate. J Pharmacol Exp Ther. 1985 Oct;235(1):32-6. [PubMed:4045725 ]
  2. Morris HH 3rd: Current treatment of status epilepticus. J Fam Pract. 1981 Dec;13(7):987-91. [PubMed:7310361 ]
  3. (). EAFUS: Everything Added to Food in the United States.. .