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Showing metabocard for Peroxyoctanoic acid (HMDB0032827)

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Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2012-09-11 17:52:04 UTC
Update Date2023-02-21 17:22:40 UTC
HMDB IDHMDB0032827
Secondary Accession Numbers
  • HMDB32827
Metabolite Identification
Common NamePeroxyoctanoic acid
DescriptionPeroxyoctanoic acid, also known as peroxyoctanoate, belongs to the class of organic compounds known as peroxycarboxylic acids. These are organic acids with the general formula [H]OOC(R)=O (R = H, organyl group). Based on a literature review very few articles have been published on Peroxyoctanoic acid.
Structure
Data?1677000160
MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0032827 (Peroxyoctanoic acid)

  Mrv0541 05061306442D          

 11 10  0  0  0  0            999 V2000
    2.2836    2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9980    2.5559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7125    2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4270    2.5559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1414    2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8559    2.5559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5704    2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2849    2.5559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2849    3.3809    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.7138    2.5559    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.9993    2.1434    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  3  2  1  0  0  0  0
  4  3  1  0  0  0  0
  5  4  1  0  0  0  0
  6  5  1  0  0  0  0
  7  6  1  0  0  0  0
  8  7  1  0  0  0  0
  9  8  2  0  0  0  0
 11  8  1  0  0  0  0
 11 10  1  0  0  0  0
M  END
Download

3D MOL for HMDB0032827 (Peroxyoctanoic acid)

HMDB0032827
     RDKit          3D
Peroxyoctanoic acid
 27 26  0  0  0  0  0  0  0  0999 V2000
   -3.7394    1.0374   -0.2864 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5818    0.7247    0.6433 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6497   -0.2336   -0.0470 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4763   -0.5750    0.8458 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4754   -1.5201    0.2092 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0994   -1.0567   -1.0505 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9029    0.1872   -0.9709 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0619    0.1327   -0.0504 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3573   -0.8751    0.6037 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8289    1.2874    0.0562 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8977    1.3576    0.8540 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2366    1.9907    0.0069 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4464    1.0157   -1.3375 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4982    0.2431   -0.1336 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0418    1.6687    0.8562 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9295    0.2750    1.5997 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3051    0.2387   -1.0040 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2346   -1.1292   -0.3298 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0365    0.3797    1.1743 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9000   -1.0535    1.7574 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1024   -2.4724    0.0152 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2666   -1.8255    0.9200 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7161   -1.8396   -1.5365 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2733   -0.8532   -1.7942 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2802    1.0910   -0.8135 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3526    0.3424   -1.9985 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6660    1.4619    1.8108 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
  6  7  1  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
 10 11  1  0
  1 12  1  0
  1 13  1  0
  1 14  1  0
  2 15  1  0
  2 16  1  0
  3 17  1  0
  3 18  1  0
  4 19  1  0
  4 20  1  0
  5 21  1  0
  5 22  1  0
  6 23  1  0
  6 24  1  0
  7 25  1  0
  7 26  1  0
 11 27  1  0
M  END
Download

3D SDF for HMDB0032827 (Peroxyoctanoic acid)

  Mrv0541 05061306442D          

 11 10  0  0  0  0            999 V2000
    2.2836    2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9980    2.5559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7125    2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4270    2.5559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1414    2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8559    2.5559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5704    2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2849    2.5559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2849    3.3809    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.7138    2.5559    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.9993    2.1434    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  3  2  1  0  0  0  0
  4  3  1  0  0  0  0
  5  4  1  0  0  0  0
  6  5  1  0  0  0  0
  7  6  1  0  0  0  0
  8  7  1  0  0  0  0
  9  8  2  0  0  0  0
 11  8  1  0  0  0  0
 11 10  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0032827

> <DATABASE_NAME>
hmdb

> <SMILES>
CCCCCCCC(=O)OO

> <INCHI_IDENTIFIER>
InChI=1S/C8H16O3/c1-2-3-4-5-6-7-8(9)11-10/h10H,2-7H2,1H3

> <INCHI_KEY>
CVXHBROPWMVEQO-UHFFFAOYSA-N

> <FORMULA>
C8H16O3

> <MOLECULAR_WEIGHT>
160.2108

> <EXACT_MASS>
160.109944378

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_AVERAGE_POLARIZABILITY>
18.178425007533637

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
octaneperoxoic acid

> <ALOGPS_LOGP>
2.46

> <JCHEM_LOGP>
2.619069720666666

> <ALOGPS_LOGS>
-2.04

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
7.66485639268891

> <JCHEM_PKA_STRONGEST_BASIC>
-6.007191813838248

> <JCHEM_POLAR_SURFACE_AREA>
46.53

> <JCHEM_REFRACTIVITY>
41.912600000000005

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.45e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
octaneperoxoic acid

> <JCHEM_VEBER_RULE>
0

$$$$
Download

3D-SDF for HMDB0032827 (Peroxyoctanoic acid)

HMDB0032827
     RDKit          3D
Peroxyoctanoic acid
 27 26  0  0  0  0  0  0  0  0999 V2000
   -3.7394    1.0374   -0.2864 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5818    0.7247    0.6433 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6497   -0.2336   -0.0470 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4763   -0.5750    0.8458 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4754   -1.5201    0.2092 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0994   -1.0567   -1.0505 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9029    0.1872   -0.9709 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0619    0.1327   -0.0504 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3573   -0.8751    0.6037 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8289    1.2874    0.0562 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8977    1.3576    0.8540 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2366    1.9907    0.0069 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4464    1.0157   -1.3375 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4982    0.2431   -0.1336 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0418    1.6687    0.8562 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9295    0.2750    1.5997 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3051    0.2387   -1.0040 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2346   -1.1292   -0.3298 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0365    0.3797    1.1743 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9000   -1.0535    1.7574 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1024   -2.4724    0.0152 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2666   -1.8255    0.9200 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7161   -1.8396   -1.5365 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2733   -0.8532   -1.7942 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2802    1.0910   -0.8135 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3526    0.3424   -1.9985 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6660    1.4619    1.8108 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
  6  7  1  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
 10 11  1  0
  1 12  1  0
  1 13  1  0
  1 14  1  0
  2 15  1  0
  2 16  1  0
  3 17  1  0
  3 18  1  0
  4 19  1  0
  4 20  1  0
  5 21  1  0
  5 22  1  0
  6 23  1  0
  6 24  1  0
  7 25  1  0
  7 26  1  0
 11 27  1  0
M  END
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PDB for HMDB0032827 (Peroxyoctanoic acid)

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       4.263   4.001   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       5.596   4.771   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       6.930   4.001   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       8.264   4.771   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       9.597   4.001   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      10.931   4.771   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      12.265   4.001   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      13.598   4.771   0.000  0.00  0.00           C+0
HETATM    9  O   UNK     0      13.598   6.311   0.000  0.00  0.00           O+0
HETATM   10  O   UNK     0      16.266   4.771   0.000  0.00  0.00           O+0
HETATM   11  O   UNK     0      14.932   4.001   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    7                                                       
CONECT    7    6    8                                                       
CONECT    8    7    9   11                                                  
CONECT    9    8                                                            
CONECT   10   11                                                            
CONECT   11    8   10                                                       
MASTER        0    0    0    0    0    0    0    0   11    0   20    0
END
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3D PDB for HMDB0032827 (Peroxyoctanoic acid)

COMPND    HMDB0032827
HETATM    1  C1  UNL     1      -3.739   1.037  -0.286  1.00  0.00           C  
HETATM    2  C2  UNL     1      -2.582   0.725   0.643  1.00  0.00           C  
HETATM    3  C3  UNL     1      -1.650  -0.234  -0.047  1.00  0.00           C  
HETATM    4  C4  UNL     1      -0.476  -0.575   0.846  1.00  0.00           C  
HETATM    5  C5  UNL     1       0.475  -1.520   0.209  1.00  0.00           C  
HETATM    6  C6  UNL     1       1.099  -1.057  -1.051  1.00  0.00           C  
HETATM    7  C7  UNL     1       1.903   0.187  -0.971  1.00  0.00           C  
HETATM    8  C8  UNL     1       3.062   0.133  -0.050  1.00  0.00           C  
HETATM    9  O1  UNL     1       3.357  -0.875   0.604  1.00  0.00           O  
HETATM   10  O2  UNL     1       3.829   1.287   0.056  1.00  0.00           O  
HETATM   11  O3  UNL     1       4.898   1.358   0.854  1.00  0.00           O  
HETATM   12  H1  UNL     1      -4.237   1.991   0.007  1.00  0.00           H  
HETATM   13  H2  UNL     1      -3.446   1.016  -1.338  1.00  0.00           H  
HETATM   14  H3  UNL     1      -4.498   0.243  -0.134  1.00  0.00           H  
HETATM   15  H4  UNL     1      -2.042   1.669   0.856  1.00  0.00           H  
HETATM   16  H5  UNL     1      -2.930   0.275   1.600  1.00  0.00           H  
HETATM   17  H6  UNL     1      -1.305   0.239  -1.004  1.00  0.00           H  
HETATM   18  H7  UNL     1      -2.235  -1.129  -0.330  1.00  0.00           H  
HETATM   19  H8  UNL     1      -0.037   0.380   1.174  1.00  0.00           H  
HETATM   20  H9  UNL     1      -0.900  -1.053   1.757  1.00  0.00           H  
HETATM   21  H10 UNL     1      -0.102  -2.472   0.015  1.00  0.00           H  
HETATM   22  H11 UNL     1       1.267  -1.826   0.920  1.00  0.00           H  
HETATM   23  H12 UNL     1       1.716  -1.840  -1.536  1.00  0.00           H  
HETATM   24  H13 UNL     1       0.273  -0.853  -1.794  1.00  0.00           H  
HETATM   25  H14 UNL     1       1.280   1.091  -0.813  1.00  0.00           H  
HETATM   26  H15 UNL     1       2.353   0.342  -1.998  1.00  0.00           H  
HETATM   27  H16 UNL     1       4.666   1.462   1.811  1.00  0.00           H  
CONECT    1    2   12   13   14
CONECT    2    3   15   16
CONECT    3    4   17   18
CONECT    4    5   19   20
CONECT    5    6   21   22
CONECT    6    7   23   24
CONECT    7    8   25   26
CONECT    8    9    9   10
CONECT   10   11
CONECT   11   27
END
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SMILES for HMDB0032827 (Peroxyoctanoic acid)

CCCCCCCC(=O)OO
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INCHI for HMDB0032827 (Peroxyoctanoic acid)

InChI=1S/C8H16O3/c1-2-3-4-5-6-7-8(9)11-10/h10H,2-7H2,1H3
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View in JSmolView Stereo Labels
Synonyms
ValueSource
PeroxyoctanoateGenerator
Kayaester OHMDB
Kayaester O 50HMDB
Octaneperoxoic acid, 1,1-dimethylethyl esterHMDB
Octaneperoxoic acid, 9ciHMDB
Peroctanoic acidHMDB
Peroxyoctanoic acid, tert-butyl esterHMDB
Tert-butyl octaneperoxoateHMDB
Tert-butyl percaprylateHMDB
Tert-butyl peroctanoateHMDB
Tert-butyl peroctoateHMDB
Tert-butyl peroxyoctanoateHMDB
Tert-butyl peroxyoctoateHMDB
OctaneperoxoateGenerator
Chemical FormulaC8H16O3
Average Molecular Weight160.2108
Monoisotopic Molecular Weight160.109944378
IUPAC Nameoctaneperoxoic acid
Traditional Nameoctaneperoxoic acid
CAS Registry Number33734-57-5
SMILES
CCCCCCCC(=O)OO
InChI Identifier
InChI=1S/C8H16O3/c1-2-3-4-5-6-7-8(9)11-10/h10H,2-7H2,1H3
InChI KeyCVXHBROPWMVEQO-UHFFFAOYSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as peroxycarboxylic acids. These are organic acids with the general formula [H]OOC(R)=O (R = H, organyl group).
KingdomOrganic compounds
Super ClassOrganic acids and derivatives
ClassCarboxylic acids and derivatives
Sub ClassPeroxycarboxylic acids and derivatives
Direct ParentPeroxycarboxylic acids
Alternative Parents
Substituents
  • Peroxycarboxylic acid
  • Hydroperoxide
  • Carboxylic acid salt
  • Peroxol
  • Monocarboxylic acid or derivatives
  • Organic oxygen compound
  • Organic oxide
  • Hydrocarbon derivative
  • Organic salt
  • Organooxygen compound
  • Carbonyl group
  • Aliphatic acyclic compound
Molecular FrameworkAliphatic acyclic compounds
External DescriptorsNot Available
Ontology
Physiological effectNot Available
Disposition
Biological locationSource
Process
Naturally occurring process
Role
Biological roleIndustrial application
Physical Properties
StateSolid
Experimental Molecular Properties
PropertyValueReference
Melting Point31 - 32 °CNot Available
Boiling PointNot AvailableNot Available
Water Solubility1719 mg/L @ 25 °C (est)The Good Scents Company Information System
LogPNot AvailableNot Available
Experimental Chromatographic PropertiesNot Available
Predicted Molecular Properties
Predicted Chromatographic Properties
Spectra
Biological Properties
Cellular Locations
  • Cytoplasm
  • Extracellular
  • Membrane
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 IDFDB010803
KNApSAcK IDNot Available
Chemspider ID8488712
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound10313247
PDB IDNot Available
ChEBI IDNot Available
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB IDNot Available
Good Scents IDrw1831911
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Not Available
General References
  1. (). Yannai, Shmuel. (2004) Dictionary of food compounds with CD-ROM: Additives, flavors, and ingredients. Boca Raton: Chapman & Hall/CRC.. .