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Showing metabocard for Hydroperoxy-methanol (HMDB0254523)

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Record Information
Version5.0
StatusDetected but not Quantified
Creation Date2021-09-11 13:52:49 UTC
Update Date2022-11-23 22:13:43 UTC
HMDB IDHMDB0254523
Secondary Accession NumbersNone
Metabolite Identification
Common NameHydroperoxy-methanol
DescriptionMethanol, hydroperoxy-, also known as HMHP CPD, 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 Methanol, hydroperoxy-. This compound has been identified in human blood as reported by (PMID: 31557052 ). Hydroperoxy-methanol is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically Hydroperoxy-methanol 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 HMDB0254523 (Hydroperoxy-methanol)


  Mrv1652309112115532D          

  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
    2.0625   -0.7145    0.0000 O   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
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  3  4  1  0  0  0  0
M  END
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3D MOL for HMDB0254523 (Hydroperoxy-methanol)

HMDB0254523
     RDKit          3D
Methanol, hydroperoxy-
  8  7  0  0  0  0  0  0  0  0999 V2000
   -1.0265   -0.0215    0.8054 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3085    0.4974   -0.2985 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4269   -0.5917   -0.7891 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2014   -0.9622    0.2297 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4479   -0.8469    0.4552 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3838    1.2445    0.1171 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0055    0.9012   -1.0575 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7764   -0.2208    0.5377 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
  2  6  1  0
  2  7  1  0
  4  8  1  0
M  END
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3D SDF for HMDB0254523 (Hydroperoxy-methanol)


  Mrv1652309112115532D          

  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
    2.0625   -0.7145    0.0000 O   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
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  3  4  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0254523

> <DATABASE_NAME>
hmdb

> <SMILES>
OCOO

> <INCHI_IDENTIFIER>
InChI=1S/CH4O3/c2-1-4-3/h2-3H,1H2

> <INCHI_KEY>
NEZWFWIACBUQMN-UHFFFAOYSA-N

> <FORMULA>
CH4O3

> <MOLECULAR_WEIGHT>
64.04

> <EXACT_MASS>
64.016043989

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
8

> <JCHEM_AVERAGE_POLARIZABILITY>
5.0700360803226285

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
hydroperoxymethanol

> <ALOGPS_LOGP>
-1.28

> <JCHEM_LOGP>
-0.6492427609999999

> <ALOGPS_LOGS>
1.09

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
13.479425356655987

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.506705494898661

> <JCHEM_PKA_STRONGEST_BASIC>
-4.046174373594355

> <JCHEM_POLAR_SURFACE_AREA>
49.69

> <JCHEM_REFRACTIVITY>
10.713300000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
7.88e+02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
hydroperoxymethanol

> <JCHEM_VEBER_RULE>
0

$$$$
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3D-SDF for HMDB0254523 (Hydroperoxy-methanol)

HMDB0254523
     RDKit          3D
Methanol, hydroperoxy-
  8  7  0  0  0  0  0  0  0  0999 V2000
   -1.0265   -0.0215    0.8054 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3085    0.4974   -0.2985 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4269   -0.5917   -0.7891 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2014   -0.9622    0.2297 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4479   -0.8469    0.4552 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3838    1.2445    0.1171 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0055    0.9012   -1.0575 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7764   -0.2208    0.5377 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
  2  6  1  0
  2  7  1  0
  4  8  1  0
M  END
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PDB for HMDB0254523 (Hydroperoxy-methanol)

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       3.850  -1.334   0.000  0.00  0.00           O+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    3                                                       
CONECT    2    1                                                            
CONECT    3    1    4                                                       
CONECT    4    3                                                            
MASTER        0    0    0    0    0    0    0    0    4    0    6    0
END
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3D PDB for HMDB0254523 (Hydroperoxy-methanol)

COMPND    HMDB0254523
HETATM    1  O1  UNL     1      -1.027  -0.021   0.805  1.00  0.00           O  
HETATM    2  C1  UNL     1      -0.309   0.497  -0.298  1.00  0.00           C  
HETATM    3  O2  UNL     1       0.427  -0.592  -0.789  1.00  0.00           O  
HETATM    4  O3  UNL     1       1.201  -0.962   0.230  1.00  0.00           O  
HETATM    5  H1  UNL     1      -1.448  -0.847   0.455  1.00  0.00           H  
HETATM    6  H2  UNL     1       0.384   1.244   0.117  1.00  0.00           H  
HETATM    7  H3  UNL     1      -1.006   0.901  -1.057  1.00  0.00           H  
HETATM    8  H4  UNL     1       1.776  -0.221   0.538  1.00  0.00           H  
CONECT    1    2    5
CONECT    2    3    6    7
CONECT    3    4
CONECT    4    8
END
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SMILES for HMDB0254523 (Hydroperoxy-methanol)

OCOO
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INCHI for HMDB0254523 (Hydroperoxy-methanol)

InChI=1S/CH4O3/c2-1-4-3/h2-3H,1H2
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View in JSmolView NMR AssignmentsView Stereo Labels
Synonyms
ValueSource
HMHP CPDMeSH
Hydroxymethyl hydroperoxideMeSH
Chemical FormulaCH4O3
Average Molecular Weight64.04
Monoisotopic Molecular Weight64.016043989
IUPAC Namehydroperoxymethanol
Traditional Namehydroperoxymethanol
CAS Registry NumberNot Available
SMILES
OCOO
InChI Identifier
InChI=1S/CH4O3/c2-1-4-3/h2-3H,1H2
InChI KeyNEZWFWIACBUQMN-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-1.3ALOGPS
logP-0.65ChemAxon
logS1.09ALOGPS
pKa (Strongest Acidic)11.51ChemAxon
pKa (Strongest Basic)-4ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count3ChemAxon
Hydrogen Donor Count2ChemAxon
Polar Surface Area49.69 ŲChemAxon
Rotatable Bond Count1ChemAxon
Refractivity10.71 m³·mol⁻¹ChemAxon
Polarizability5.07 ųChemAxon
Number of Rings0ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Predicted Chromatographic Properties

Predicted Collision Cross Sections

PredictorAdduct TypeCCS Value (Å2)Reference
DeepCCS[M+H]+117.08930932474
DeepCCS[M-H]-115.20830932474
DeepCCS[M-2H]-150.55130932474
DeepCCS[M+Na]+124.7830932474
AllCCS[M+H]+124.732859911
AllCCS[M+H-H2O]+120.232859911
AllCCS[M+NH4]+128.932859911
AllCCS[M+Na]+130.132859911
AllCCS[M-H]-140.332859911
AllCCS[M+Na-2H]-147.132859911
AllCCS[M+HCOO]-154.732859911

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
Methanol, hydroperoxy-OCOO1820.9Standard polar33892256
Methanol, hydroperoxy-OCOO675.4Standard non polar33892256
Methanol, hydroperoxy-OCOO663.3Semi standard non polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted GC-MSPredicted GC-MS Spectrum - Hydroperoxy-methanol GC-MS (Non-derivatized) - 70eV, Positivesplash10-001i-9000000000-b499f3741aec42b2d9422021-09-24Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Hydroperoxy-methanol GC-MS (Non-derivatized) - 70eV, PositiveNot Available2021-10-12Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Hydroperoxy-methanol GC-MS (TMS_1_1) - 70eV, PositiveNot Available2021-11-04Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Hydroperoxy-methanol GC-MS (TBDMS_1_1) - 70eV, PositiveNot Available2021-11-04Wishart 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 NMR13C NMR Spectrum (1D, 1000 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 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 NMR1H NMR Spectrum (1D, 400 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 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 NMR13C NMR Spectrum (1D, 700 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 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 ID146533
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound167497
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 ]