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Showing metabocard for Ethyl oxyhydrate (HMDB0303629)

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Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2021-09-24 03:23:36 UTC
Update Date2021-09-24 03:23:36 UTC
HMDB IDHMDB0303629
Secondary Accession NumbersNone
Metabolite Identification
Common NameEthyl oxyhydrate
DescriptionETHYL HYDROPEROXIDE belongs to the class of organic compounds known as organic hydroperoxides. These are organic compounds comprising the hydroperoxide functional group, with the general formula [O-O]2-. Based on a literature review very few articles have been published on ETHYL HYDROPEROXIDE.
Structure
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MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0303629 (Ethyl oxyhydrate)


  Mrv1533007131513522D          

  4  3  0  0  0  0            999 V2000
   -1.2375    0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4125    0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8250    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  4  2  1  0  0  0  0
  4  3  1  0  0  0  0
M  END
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3D MOL for HMDB0303629 (Ethyl oxyhydrate)

HMDB0303629
     RDKit          3D
Ethyl oxyhydrate
 10  9  0  0  0  0  0  0  0  0999 V2000
   -1.2023   -0.1340    0.7192 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1063   -0.1026   -0.0441 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8152    1.0192    0.3249 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8999    0.7774    1.0014 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4317    0.8682    1.1471 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0911   -0.9041    1.4952 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0383   -0.4591    0.0663 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6552   -1.0562    0.0876 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1712   -0.0599   -1.1275 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4580    0.0512    0.6564 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
  1  5  1  0
  1  6  1  0
  1  7  1  0
  2  8  1  0
  2  9  1  0
  4 10  1  0
M  END
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3D SDF for HMDB0303629 (Ethyl oxyhydrate)


  Mrv1533007131513522D          

  4  3  0  0  0  0            999 V2000
   -1.2375    0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4125    0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8250    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  4  2  1  0  0  0  0
  4  3  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0303629

> <DATABASE_NAME>
hmdb

> <SMILES>
CCOO

> <INCHI_IDENTIFIER>
InChI=1S/C2H6O2/c1-2-4-3/h3H,2H2,1H3

> <INCHI_KEY>
ILHIHKRJJMKBEE-UHFFFAOYSA-N

> <FORMULA>
C2H6O2

> <MOLECULAR_WEIGHT>
62.068

> <EXACT_MASS>
62.036779433

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
10

> <JCHEM_AVERAGE_POLARIZABILITY>
6.151844886896599

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
ethaneperoxol

> <ALOGPS_LOGP>
-0.31

> <JCHEM_LOGP>
0.28756626333333324

> <ALOGPS_LOGS>
1.01

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.746043098291143

> <JCHEM_PKA_STRONGEST_BASIC>
-4.2220807488074685

> <JCHEM_POLAR_SURFACE_AREA>
29.46

> <JCHEM_REFRACTIVITY>
14.3601

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
6.35e+02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
alcohol (ethyl alcohol)

> <JCHEM_VEBER_RULE>
1

$$$$
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3D-SDF for HMDB0303629 (Ethyl oxyhydrate)

HMDB0303629
     RDKit          3D
Ethyl oxyhydrate
 10  9  0  0  0  0  0  0  0  0999 V2000
   -1.2023   -0.1340    0.7192 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1063   -0.1026   -0.0441 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8152    1.0192    0.3249 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8999    0.7774    1.0014 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4317    0.8682    1.1471 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0911   -0.9041    1.4952 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0383   -0.4591    0.0663 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6552   -1.0562    0.0876 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1712   -0.0599   -1.1275 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4580    0.0512    0.6564 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
  1  5  1  0
  1  6  1  0
  1  7  1  0
  2  8  1  0
  2  9  1  0
  4 10  1  0
M  END
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PDB for HMDB0303629 (Ethyl oxyhydrate)

HEADER    PROTEIN                                 13-JUL-15   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   13-JUL-15         0                                  
HETATM    1  C   UNK     0      -2.310   1.334   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -0.770   1.334   0.000  0.00  0.00           C+0
HETATM    3  O   UNK     0       1.540   0.000   0.000  0.00  0.00           O+0
HETATM    4  O   UNK     0       0.000   0.000   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    4                                                       
CONECT    3    4                                                            
CONECT    4    2    3                                                       
MASTER        0    0    0    0    0    0    0    0    4    0    6    0
END
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3D PDB for HMDB0303629 (Ethyl oxyhydrate)

COMPND    HMDB0303629
HETATM    1  C1  UNL     1      -1.202  -0.134   0.719  1.00  0.00           C  
HETATM    2  C2  UNL     1       0.106  -0.103  -0.044  1.00  0.00           C  
HETATM    3  O1  UNL     1       0.815   1.019   0.325  1.00  0.00           O  
HETATM    4  O2  UNL     1       1.900   0.777   1.001  1.00  0.00           O  
HETATM    5  H1  UNL     1      -1.432   0.868   1.147  1.00  0.00           H  
HETATM    6  H2  UNL     1      -1.091  -0.904   1.495  1.00  0.00           H  
HETATM    7  H3  UNL     1      -2.038  -0.459   0.066  1.00  0.00           H  
HETATM    8  H4  UNL     1       0.655  -1.056   0.088  1.00  0.00           H  
HETATM    9  H5  UNL     1      -0.171  -0.060  -1.127  1.00  0.00           H  
HETATM   10  H6  UNL     1       2.458   0.051   0.656  1.00  0.00           H  
CONECT    1    2    5    6    7
CONECT    2    3    8    9
CONECT    3    4
CONECT    4   10
END
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SMILES for HMDB0303629 (Ethyl oxyhydrate)

CCOO
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INCHI for HMDB0303629 (Ethyl oxyhydrate)

InChI=1S/C2H6O2/c1-2-4-3/h3H,2H2,1H3
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View in JSmolView Stereo Labels
Synonyms
ValueSource
Ethyl hydroperoxideMeSH
Ethyl oxyhydric acidGenerator
Chemical FormulaC2H6O2
Average Molecular Weight62.068
Monoisotopic Molecular Weight62.036779433
IUPAC Nameethaneperoxol
Traditional Namealcohol (ethyl alcohol)
CAS Registry NumberNot Available
SMILES
CCOO
InChI Identifier
InChI=1S/C2H6O2/c1-2-4-3/h3H,2H2,1H3
InChI KeyILHIHKRJJMKBEE-UHFFFAOYSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as organic hydroperoxides. These are organic compounds comprising the hydroperoxide functional group, with the general formula [O-O]2-.
KingdomOrganic compounds
Super ClassOrganic oxygen compounds
ClassOrganic hydroperoxides
Sub ClassNot Available
Direct ParentOrganic hydroperoxides
Alternative Parents
Substituents
  • Hydroperoxide
  • Alkyl hydroperoxide
  • Peroxol
  • Hydrocarbon derivative
  • Organooxygen compound
  • Aliphatic acyclic compound
Molecular FrameworkAliphatic acyclic compounds
External DescriptorsNot Available
Ontology
Physiological effect
Organoleptic effect
DispositionNot Available
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-0.31ALOGPS
logP0.29ChemAxon
logS1.01ALOGPS
pKa (Strongest Acidic)11.75ChemAxon
pKa (Strongest Basic)-4.2ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count2ChemAxon
Hydrogen Donor Count1ChemAxon
Polar Surface Area29.46 ŲChemAxon
Rotatable Bond Count1ChemAxon
Refractivity14.36 m³·mol⁻¹ChemAxon
Polarizability6.15 ųChemAxon
Number of Rings0ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterNoChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleNoChemAxon
Predicted Chromatographic Properties

Predicted Collision Cross Sections

PredictorAdduct TypeCCS Value (Å2)Reference
AllCCS[M+H]+120.96532859911
AllCCS[M+H-H2O]+116.37732859911
AllCCS[M+Na]+126.49332859911
AllCCS[M+NH4]+125.25432859911
AllCCS[M-H]-143.58432859911
AllCCS[M+Na-2H]-150.39332859911
AllCCS[M+HCOO]-157.84932859911
DeepCCS[M+H]+117.87730932474
DeepCCS[M-H]-116.00230932474
DeepCCS[M-2H]-151.31130932474
DeepCCS[M+Na]+125.40430932474

Predicted Kovats Retention Indices

Not Available
Spectra

MS/MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Ethyl oxyhydrate 10V, Positive-QTOFsplash10-03di-9000000000-a899052c93d1bcd949f32016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Ethyl oxyhydrate 20V, Positive-QTOFsplash10-03di-9000000000-57f1ce4d1f469ef0b4d72016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Ethyl oxyhydrate 40V, Positive-QTOFsplash10-01ta-9000000000-32f444e1c684579229ba2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Ethyl oxyhydrate 10V, Negative-QTOFsplash10-03di-9000000000-624ed138d5cc8790cf022016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Ethyl oxyhydrate 20V, Negative-QTOFsplash10-03di-9000000000-f17685b49d4f811b78462016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Ethyl oxyhydrate 40V, Negative-QTOFsplash10-01ox-9000000000-fb6c248e9198d841682d2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Ethyl oxyhydrate 10V, Positive-QTOFsplash10-03fr-9000000000-f6d7a2b724d2ad6ab8ee2021-10-21Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Ethyl oxyhydrate 20V, Positive-QTOFsplash10-03fs-9000000000-ab30d7640bab86eb6da92021-10-21Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Ethyl oxyhydrate 40V, Positive-QTOFsplash10-0002-9000000000-00ba25458eb6c0cc29402021-10-21Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Ethyl oxyhydrate 10V, Negative-QTOFsplash10-01ox-9000000000-de5c3ebdf6b74960687b2021-10-21Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Ethyl oxyhydrate 20V, Negative-QTOFsplash10-0006-9000000000-e351d8017dc9f42781ce2021-10-21Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Ethyl oxyhydrate 40V, Negative-QTOFsplash10-0006-9000000000-452a5f79625d3401d4952021-10-21Wishart LabView Spectrum
Biological Properties
Cellular LocationsNot Available
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 IDNot Available
Phenol Explorer Compound IDNot Available
FooDB IDFDB016946
KNApSAcK IDNot Available
Chemspider ID56252
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound62472
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 ReferencesNot Available