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Showing metabocard for n-Butylhydroperoxide (HMDB0255095)

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Record Information
Version5.0
StatusDetected but not Quantified
Creation Date2021-09-11 14:39:13 UTC
Update Date2021-09-26 23:09:37 UTC
HMDB IDHMDB0255095
Secondary Accession NumbersNone
Metabolite Identification
Common Namen-Butylhydroperoxide
Descriptionn-Butylhydroperoxide 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 small amount of articles have been published on n-Butylhydroperoxide. This compound has been identified in human blood as reported by (PMID: 31557052 ). N-butylhydroperoxide is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically n-Butylhydroperoxide 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 HMDB0255095 (n-Butylhydroperoxide)


  Mrv1652309112116392D          

  6  5  0  0  0  0            999 V2000
   -0.1914    0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5230    1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    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 C   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
    3.3809    1.1270    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
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
M  END
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3D MOL for HMDB0255095 (n-Butylhydroperoxide)

HMDB0255095
     RDKit          3D
n-Butylhydroperoxide
 16 15  0  0  0  0  0  0  0  0999 V2000
   -1.9674    0.3257   -0.4787 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0674   -0.5324    0.3370 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2320   -0.8977   -0.3027 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1849    0.2695   -0.3777 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3819    0.6846    0.9454 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5145    1.3365    1.0231 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9296    0.1314   -1.5726 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8633    1.4135   -0.2914 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0232    0.0869   -0.1894 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5880   -1.4955    0.5645 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8895   -0.0137    1.3098 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7259   -1.6393    0.3769 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0836   -1.4130   -1.2598 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1414   -0.0920   -0.8138 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8164    1.0911   -1.0265 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2480    0.7443    0.6960 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
  5  6  1  0
  1  7  1  0
  1  8  1  0
  1  9  1  0
  2 10  1  0
  2 11  1  0
  3 12  1  0
  3 13  1  0
  4 14  1  0
  4 15  1  0
  6 16  1  0
M  END
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3D SDF for HMDB0255095 (n-Butylhydroperoxide)


  Mrv1652309112116392D          

  6  5  0  0  0  0            999 V2000
   -0.1914    0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5230    1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    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 C   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
    3.3809    1.1270    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
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0255095

> <DATABASE_NAME>
hmdb

> <SMILES>
CCCCOO

> <INCHI_IDENTIFIER>
InChI=1S/C4H10O2/c1-2-3-4-6-5/h5H,2-4H2,1H3

> <INCHI_KEY>
AKUNSTOMHUXJOZ-UHFFFAOYSA-N

> <FORMULA>
C4H10O2

> <MOLECULAR_WEIGHT>
90.122

> <EXACT_MASS>
90.068079562

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
16

> <JCHEM_AVERAGE_POLARIZABILITY>
10.09858082331076

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
butane-1-peroxol

> <ALOGPS_LOGP>
0.77

> <JCHEM_LOGP>
1.2546573233333331

> <ALOGPS_LOGS>
0.25

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.744907888537332

> <JCHEM_PKA_STRONGEST_BASIC>
-4.222577289553787

> <JCHEM_POLAR_SURFACE_AREA>
29.46

> <JCHEM_REFRACTIVITY>
23.4851

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.61e+02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
butane-1-peroxol

> <JCHEM_VEBER_RULE>
1

$$$$
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3D-SDF for HMDB0255095 (n-Butylhydroperoxide)

HMDB0255095
     RDKit          3D
n-Butylhydroperoxide
 16 15  0  0  0  0  0  0  0  0999 V2000
   -1.9674    0.3257   -0.4787 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0674   -0.5324    0.3370 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2320   -0.8977   -0.3027 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1849    0.2695   -0.3777 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3819    0.6846    0.9454 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5145    1.3365    1.0231 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9296    0.1314   -1.5726 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8633    1.4135   -0.2914 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0232    0.0869   -0.1894 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5880   -1.4955    0.5645 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8895   -0.0137    1.3098 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7259   -1.6393    0.3769 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0836   -1.4130   -1.2598 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1414   -0.0920   -0.8138 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8164    1.0911   -1.0265 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2480    0.7443    0.6960 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
  5  6  1  0
  1  7  1  0
  1  8  1  0
  1  9  1  0
  2 10  1  0
  2 11  1  0
  3 12  1  0
  3 13  1  0
  4 14  1  0
  4 15  1  0
  6 16  1  0
M  END
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PDB for HMDB0255095 (n-Butylhydroperoxide)

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      -0.357   1.334   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       0.976   2.104   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       2.310   1.334   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       3.644   2.104   0.000  0.00  0.00           C+0
HETATM    5  O   UNK     0       4.977   1.334   0.000  0.00  0.00           O+0
HETATM    6  O   UNK     0       6.311   2.104   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4                                                       
CONECT    4    3    5                                                       
CONECT    5    4    6                                                       
CONECT    6    5                                                            
MASTER        0    0    0    0    0    0    0    0    6    0   10    0
END
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3D PDB for HMDB0255095 (n-Butylhydroperoxide)

COMPND    HMDB0255095
HETATM    1  C1  UNL     1      -1.967   0.326  -0.479  1.00  0.00           C  
HETATM    2  C2  UNL     1      -1.067  -0.532   0.337  1.00  0.00           C  
HETATM    3  C3  UNL     1       0.232  -0.898  -0.303  1.00  0.00           C  
HETATM    4  C4  UNL     1       1.185   0.269  -0.378  1.00  0.00           C  
HETATM    5  O1  UNL     1       1.382   0.685   0.945  1.00  0.00           O  
HETATM    6  O2  UNL     1       2.515   1.336   1.023  1.00  0.00           O  
HETATM    7  H1  UNL     1      -1.930   0.131  -1.573  1.00  0.00           H  
HETATM    8  H2  UNL     1      -1.863   1.414  -0.291  1.00  0.00           H  
HETATM    9  H3  UNL     1      -3.023   0.087  -0.189  1.00  0.00           H  
HETATM   10  H4  UNL     1      -1.588  -1.495   0.564  1.00  0.00           H  
HETATM   11  H5  UNL     1      -0.890  -0.014   1.310  1.00  0.00           H  
HETATM   12  H6  UNL     1       0.726  -1.639   0.377  1.00  0.00           H  
HETATM   13  H7  UNL     1       0.084  -1.413  -1.260  1.00  0.00           H  
HETATM   14  H8  UNL     1       2.141  -0.092  -0.814  1.00  0.00           H  
HETATM   15  H9  UNL     1       0.816   1.091  -1.026  1.00  0.00           H  
HETATM   16  H10 UNL     1       3.248   0.744   0.696  1.00  0.00           H  
CONECT    1    2    7    8    9
CONECT    2    3   10   11
CONECT    3    4   12   13
CONECT    4    5   14   15
CONECT    5    6
CONECT    6   16
END
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SMILES for HMDB0255095 (n-Butylhydroperoxide)

CCCCOO
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INCHI for HMDB0255095 (n-Butylhydroperoxide)

InChI=1S/C4H10O2/c1-2-3-4-6-5/h5H,2-4H2,1H3
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View in JSmolView Stereo Labels
SynonymsNot Available
Chemical FormulaC4H10O2
Average Molecular Weight90.122
Monoisotopic Molecular Weight90.068079562
IUPAC Namebutane-1-peroxol
Traditional Namebutane-1-peroxol
CAS Registry NumberNot Available
SMILES
CCCCOO
InChI Identifier
InChI=1S/C4H10O2/c1-2-3-4-6-5/h5H,2-4H2,1H3
InChI KeyAKUNSTOMHUXJOZ-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 locationSource
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
logP0.77ALOGPS
logP1.25ChemAxon
logS0.25ALOGPS
pKa (Strongest Acidic)11.74ChemAxon
pKa (Strongest Basic)-4.2ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count2ChemAxon
Hydrogen Donor Count1ChemAxon
Polar Surface Area29.46 ŲChemAxon
Rotatable Bond Count3ChemAxon
Refractivity23.49 m³·mol⁻¹ChemAxon
Polarizability10.1 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]+125.72930932474
DeepCCS[M-H]-123.83430932474
DeepCCS[M-2H]-159.37330932474
DeepCCS[M+Na]+133.82430932474
AllCCS[M+H]+123.932859911
AllCCS[M+H-H2O]+119.432859911
AllCCS[M+NH4]+128.032859911
AllCCS[M+Na]+129.232859911
AllCCS[M-H]-130.632859911
AllCCS[M+Na-2H]-135.232859911
AllCCS[M+HCOO]-140.332859911

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
n-ButylhydroperoxideCCCCOO1178.5Standard polar33892256
n-ButylhydroperoxideCCCCOO683.8Standard non polar33892256
n-ButylhydroperoxideCCCCOO720.3Semi standard non polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted GC-MSPredicted GC-MS Spectrum - n-Butylhydroperoxide GC-MS (Non-derivatized) - 70eV, Positivesplash10-002e-9000000000-129711c82731cccf600b2021-09-24Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - n-Butylhydroperoxide GC-MS (Non-derivatized) - 70eV, PositiveNot Available2021-10-12Wishart 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 ID109834
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound123219
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 ]