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Showing metabocard for Methyl hydroperoxide (HMDB0254593)

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Record Information
Version5.0
StatusDetected but not Quantified
Creation Date2021-09-11 13:58:18 UTC
Update Date2021-09-26 23:08:41 UTC
HMDB IDHMDB0254593
Secondary Accession NumbersNone
Metabolite Identification
Common NameMethyl hydroperoxide
DescriptionMethyl 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 a significant number of articles have been published on Methyl hydroperoxide. This compound has been identified in human blood as reported by (PMID: 31557052 ). Methyl hydroperoxide is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically Methyl hydroperoxide 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 HMDB0254593 (Methyl hydroperoxide)


  Mrv1652309112115582D          

  3  2  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
    1.9520   -1.1270    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6664   -0.7145    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
M  END
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3D MOL for HMDB0254593 (Methyl hydroperoxide)

HMDB0254593
     RDKit          3D
Methyl hydroperoxide
  7  6  0  0  0  0  0  0  0  0999 V2000
   -0.6540    0.0857   -0.1726 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3148   -0.9091   -0.3790 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5212   -0.4994   -0.1360 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3939    0.7772    0.6244 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7842    0.6402   -1.1159 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5796   -0.4651    0.1167 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5755    0.3706    0.3048 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  1  4  1  0
  1  5  1  0
  1  6  1  0
  3  7  1  0
M  END
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3D SDF for HMDB0254593 (Methyl hydroperoxide)


  Mrv1652309112115582D          

  3  2  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
    1.9520   -1.1270    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6664   -0.7145    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
M  END
> <DATABASE_ID>
HMDB0254593

> <DATABASE_NAME>
hmdb

> <SMILES>
COO

> <INCHI_IDENTIFIER>
InChI=1S/CH4O2/c1-3-2/h2H,1H3

> <INCHI_KEY>
MEUKEBNAABNAEX-UHFFFAOYSA-N

> <FORMULA>
CH4O2

> <MOLECULAR_WEIGHT>
48.041

> <EXACT_MASS>
48.021129369

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
7

> <JCHEM_AVERAGE_POLARIZABILITY>
4.188244662609023

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
methaneperoxol

> <ALOGPS_LOGP>
-0.81

> <JCHEM_LOGP>
-0.0692416913333334

> <ALOGPS_LOGS>
1.15

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.759321034868083

> <JCHEM_PKA_STRONGEST_BASIC>
-4.216272979348717

> <JCHEM_POLAR_SURFACE_AREA>
29.46

> <JCHEM_REFRACTIVITY>
9.6115

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
6.73e+02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
methylhydroperoxide

> <JCHEM_VEBER_RULE>
1

$$$$
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3D-SDF for HMDB0254593 (Methyl hydroperoxide)

HMDB0254593
     RDKit          3D
Methyl hydroperoxide
  7  6  0  0  0  0  0  0  0  0999 V2000
   -0.6540    0.0857   -0.1726 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3148   -0.9091   -0.3790 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5212   -0.4994   -0.1360 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3939    0.7772    0.6244 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7842    0.6402   -1.1159 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5796   -0.4651    0.1167 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5755    0.3706    0.3048 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  1  4  1  0
  1  5  1  0
  1  6  1  0
  3  7  1  0
M  END
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PDB for HMDB0254593 (Methyl hydroperoxide)

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       2.310  -1.334   0.000  0.00  0.00           C+0
HETATM    2  O   UNK     0       3.644  -2.104   0.000  0.00  0.00           O+0
HETATM    3  O   UNK     0       4.977  -1.334   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2                                                            
MASTER        0    0    0    0    0    0    0    0    3    0    4    0
END
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3D PDB for HMDB0254593 (Methyl hydroperoxide)

COMPND    HMDB0254593
HETATM    1  C1  UNL     1      -0.654   0.086  -0.173  1.00  0.00           C  
HETATM    2  O1  UNL     1       0.315  -0.909  -0.379  1.00  0.00           O  
HETATM    3  O2  UNL     1       1.521  -0.499  -0.136  1.00  0.00           O  
HETATM    4  H1  UNL     1      -0.394   0.777   0.624  1.00  0.00           H  
HETATM    5  H2  UNL     1      -0.784   0.640  -1.116  1.00  0.00           H  
HETATM    6  H3  UNL     1      -1.580  -0.465   0.117  1.00  0.00           H  
HETATM    7  H4  UNL     1       1.575   0.371   0.305  1.00  0.00           H  
CONECT    1    2    4    5    6
CONECT    2    3
CONECT    3    7
END
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SMILES for HMDB0254593 (Methyl hydroperoxide)

COO
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INCHI for HMDB0254593 (Methyl hydroperoxide)

InChI=1S/CH4O2/c1-3-2/h2H,1H3
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View in JSmolView NMR AssignmentsView Stereo Labels
SynonymsNot Available
Chemical FormulaCH4O2
Average Molecular Weight48.041
Monoisotopic Molecular Weight48.021129369
IUPAC Namemethaneperoxol
Traditional Namemethylhydroperoxide
CAS Registry NumberNot Available
SMILES
COO
InChI Identifier
InChI=1S/CH4O2/c1-3-2/h2H,1H3
InChI KeyMEUKEBNAABNAEX-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 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-0.81ALOGPS
logP-0.069ChemAxon
logS1.15ALOGPS
pKa (Strongest Acidic)11.76ChemAxon
pKa (Strongest Basic)-4.2ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count2ChemAxon
Hydrogen Donor Count1ChemAxon
Polar Surface Area29.46 ŲChemAxon
Rotatable Bond Count0ChemAxon
Refractivity9.61 m³·mol⁻¹ChemAxon
Polarizability4.19 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
DeepCCS[M+H]+113.38730932474
DeepCCS[M-H]-111.61230932474
DeepCCS[M-2H]-146.81530932474
DeepCCS[M+Na]+120.20730932474

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
Methyl hydroperoxideCOO852.4Standard polar33892256
Methyl hydroperoxideCOO423.9Standard non polar33892256
Methyl hydroperoxideCOO398.3Semi standard non polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted GC-MSPredicted GC-MS Spectrum - Methyl hydroperoxide GC-MS (Non-derivatized) - 70eV, Positivesplash10-000t-9000000000-4642debde483e3ebcc552021-09-23Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Methyl hydroperoxide GC-MS (Non-derivatized) - 70eV, PositiveNot Available2021-10-12Wishart LabView Spectrum

NMR Spectra

Spectrum TypeDescriptionDeposition DateSourceView
Predicted 1D NMR1H NMR Spectrum (1D, 100 MHz, D2O, predicted)2021-10-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 100 MHz, D2O, predicted)2021-10-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 1000 MHz, D2O, predicted)2021-10-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 1000 MHz, D2O, predicted)2021-10-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 200 MHz, D2O, predicted)2021-10-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 200 MHz, D2O, predicted)2021-10-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 300 MHz, D2O, predicted)2021-10-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 300 MHz, D2O, predicted)2021-10-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 400 MHz, D2O, predicted)2021-10-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 400 MHz, D2O, predicted)2021-10-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 500 MHz, D2O, predicted)2021-10-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 500 MHz, D2O, predicted)2021-10-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 600 MHz, D2O, predicted)2021-10-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 600 MHz, D2O, predicted)2021-10-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 700 MHz, D2O, predicted)2021-10-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 700 MHz, D2O, predicted)2021-10-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 800 MHz, D2O, predicted)2021-10-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 800 MHz, D2O, predicted)2021-10-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 900 MHz, D2O, predicted)2021-10-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 900 MHz, D2O, predicted)2021-10-25Wishart 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 ID17190
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkMethyl hydroperoxide
METLIN IDNot Available
PubChem Compound18199
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 ]