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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
Data?1563862265
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
Download

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

$$$$
Download

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
ValueSource
1,3,5-Trimethyl-2,4,6-trioxaneChEBI
2,4,6-Trimethyl-S-trioxaneChEBI
Acetaldehyde trimerChEBI
ParaacetaldehydeChEBI
ParacetaldehydeChEBI
ParalChEBI
ParaldehydChEBI
2,4,6-Trimethyl-1,3,5-trioxaanHMDB
2,4,6-Trimethyl-1,3,5-trioxacyclohexaneHMDB
2,4,6-Trimethyl-1,3,5-trioxanHMDB
2,4,6-Trimethyl-1,3,5-trioxaneHMDB
2,4,6-Trimetil-1,3,5-triossanoHMDB
Acetaldehyde, trimerHMDB
cis-2,4,6-Trimethyl-1,3,5-trioxaneHMDB
ElaldehydeHMDB
p-AcetaldehydeHMDB
Paraldehyde draught (BPC 1973)HMDB
Paraldehyde enema (BPC 1973)HMDB
ParaldeideHMDB
PCHOHMDB
S-TrimethyltrioxymethaneHMDB
S-TrimethyltrioxymethyleneHMDB
TriacetaldehydeHMDB
Trimethyl trioxaneHMDB
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
PropertyValueSource
Water Solubility177 g/LALOGPS
logP0.33ALOGPS
logP0.88ChemAxon
logS0.13ALOGPS
pKa (Strongest Basic)-4ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count3ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area27.69 ŲChemAxon
Rotatable Bond Count0ChemAxon
Refractivity32.09 m³·mol⁻¹ChemAxon
Polarizability14.15 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
DarkChem[M+H]+128.73331661259
DarkChem[M-H]-123.98531661259
DeepCCS[M+H]+137.01730932474
DeepCCS[M-H]-134.61730932474
DeepCCS[M-2H]-171.01830932474
DeepCCS[M+Na]+146.01830932474
AllCCS[M+H]+129.732859911
AllCCS[M+H-H2O]+125.132859911
AllCCS[M+NH4]+134.032859911
AllCCS[M+Na]+135.332859911
AllCCS[M-H]-126.432859911
AllCCS[M+Na-2H]-128.832859911
AllCCS[M+HCOO]-131.532859911

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, 2022.3.04 minutes32390414
Predicted by Siyang on May 30, 202215.2459 minutes33406817
Predicted by Siyang using ReTip algorithm on June 8, 20222.92 minutes32390414
AjsUoB = Accucore 150 Amide HILIC with 10mM Ammonium Formate, 0.1% Formic Acid44.1 seconds40023050
Fem_Long = Waters ACQUITY UPLC HSS T3 C18 with Water:MeOH and 0.1% Formic Acid1812.1 seconds40023050
Fem_Lipids = Ascentis Express C18 with (60:40 water:ACN):(90:10 IPA:ACN) and 10mM NH4COOH + 0.1% Formic Acid572.8 seconds40023050
Life_Old = Waters ACQUITY UPLC BEH C18 with Water:(20:80 acetone:ACN) and 0.1% Formic Acid203.3 seconds40023050
Life_New = RP Waters ACQUITY UPLC HSS T3 C18 with Water:(30:70 MeOH:ACN) and 0.1% Formic Acid388.3 seconds40023050
RIKEN = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid140.5 seconds40023050
Eawag_XBridgeC18 = XBridge C18 3.5u 2.1x50 mm with Water:MeOH and 0.1% Formic Acid581.4 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 Acid584.4 seconds40023050
HILIC_BDD_2 = Merck SeQuant ZIC-HILIC with ACN(0.1% formic acid):water(16 mM ammonium formate)158.1 seconds40023050
UniToyama_Atlantis = RP Waters Atlantis T3 (2.1 x 150 mm, 5 um) with ACN:Water and 0.1% Formic Acid1267.1 seconds40023050
BDD_C18 = Hypersil Gold 1.9µm C18 with Water:ACN and 0.1% Formic Acid369.2 seconds40023050
UFZ_Phenomenex = Kinetex Core-Shell C18 2.6 um, 3.0 x 100 mm, Phenomenex with Water:MeOH and 0.1% Formic Acid1180.3 seconds40023050
SNU_RIKEN_POS = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid338.1 seconds40023050
RPMMFDA = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid390.4 seconds40023050
MTBLS87 = Merck SeQuant ZIC-pHILIC column with ACN:Water and :ammonium carbonate496.4 seconds40023050
KI_GIAR_zic_HILIC_pH2_7 = Merck SeQuant ZIC-HILIC with ACN:Water and 0.1% FA454.4 seconds40023050
Meister zic-pHILIC pH9.3 = Merck SeQuant ZIC-pHILIC column with ACN:Water 5mM NH4Ac pH9.3 and 5mM ammonium acetate in water97.3 seconds40023050

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
ParaldehydeCC1OC(C)OC(C)O11046.9Standard polar33892256
ParaldehydeCC1OC(C)OC(C)O1795.3Standard non polar33892256
ParaldehydeCC1OC(C)OC(C)O1743.5Semi standard non polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Experimental GC-MSGC-MS Spectrum - Paraldehyde EI-B (Non-derivatized)splash10-0005-9000000000-a3f03c0baa80a3369e842017-09-12HMDB team, MONA, MassBankView Spectrum
Experimental GC-MSGC-MS Spectrum - Paraldehyde EI-B (Non-derivatized)splash10-0005-9000000000-a3f03c0baa80a3369e842018-05-18HMDB team, MONA, MassBankView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Paraldehyde GC-MS (Non-derivatized) - 70eV, Positivesplash10-0006-9200000000-f73aa84f045e831d84cb2017-09-01Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Paraldehyde GC-MS (Non-derivatized) - 70eV, PositiveNot Available2021-10-12Wishart LabView Spectrum

MS/MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Paraldehyde 10V, Positive-QTOFsplash10-001i-1900000000-eb0bbb330df7037330a22016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Paraldehyde 20V, Positive-QTOFsplash10-00dl-9100000000-7d1ce0bf4722809218182016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Paraldehyde 40V, Positive-QTOFsplash10-004i-9000000000-9c5fe2af2a34a0f1f68d2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Paraldehyde 10V, Negative-QTOFsplash10-001i-0900000000-435a3a910604404881c52016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Paraldehyde 20V, Negative-QTOFsplash10-001i-3900000000-297fb8d6656a6904bc172016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Paraldehyde 40V, Negative-QTOFsplash10-00fu-9000000000-5521d98f9d7d523da88b2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Paraldehyde 10V, Positive-QTOFsplash10-006t-9200000000-563a279e2c9ca0c742f42021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Paraldehyde 20V, Positive-QTOFsplash10-0002-9000000000-1648c88bc9d3c0f7a9ca2021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Paraldehyde 40V, Positive-QTOFsplash10-0002-9000000000-626ce70022872c1a83632021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Paraldehyde 10V, Negative-QTOFsplash10-0a5c-9100000000-bd6564359df9e99046f22021-09-25Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Paraldehyde 20V, Negative-QTOFsplash10-0a4l-9000000000-e713c4a8d1fc500b24d42021-09-25Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Paraldehyde 40V, Negative-QTOFsplash10-052f-9000000000-889bb2641af78f14431e2021-09-25Wishart LabView Spectrum
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)Download (PDF)
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.. .