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Showing metabocard for 1-octen-3-hydroperoxide (HMDB0303863)

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Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2021-09-24 05:13:19 UTC
Update Date2021-09-24 05:13:19 UTC
HMDB IDHMDB0303863
Secondary Accession NumbersNone
Metabolite Identification
Common Name1-octen-3-hydroperoxide
Descriptionoct-1-ene-3-peroxol belongs to the class of organic compounds known as allylic hydroperoxides. These are organooxygen compounds containing a hydroperoxide group substituted with an allyl group. They have the general formula RCH=CR'CH2OSO2CF3. Based on a literature review very few articles have been published on oct-1-ene-3-peroxol.
Structure
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MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0303863 (1-octen-3-hydroperoxide)


  Mrv1533007131516382D          

 10  9  0  0  0  0            999 V2000
    0.0000   -1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5375   -3.5724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8250   -1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7125   -3.5724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2375   -2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0625   -2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4750   -2.8579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3000   -2.8579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5375   -2.1434    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7125   -2.1434    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  3  1  1  0  0  0  0
  4  2  2  0  0  0  0
  5  3  1  0  0  0  0
  6  5  1  0  0  0  0
  7  6  1  0  0  0  0
  8  4  1  0  0  0  0
  8  7  1  0  0  0  0
 10  8  1  0  0  0  0
 10  9  1  0  0  0  0
M  END
Download

3D MOL for HMDB0303863 (1-octen-3-hydroperoxide)

HMDB0303863
     RDKit          3D
1-octen-3-hydroperoxide
 26 25  0  0  0  0  0  0  0  0999 V2000
    3.4893   -0.9435    0.0653 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4983   -0.0790    0.2395 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4075    0.0752   -0.7686 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2939   -0.9039   -0.5452 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3866   -0.8117    0.7733 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0339    0.5165    1.0439 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0940    0.8603    0.0256 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1932   -0.2000    0.0356 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0310    1.3872   -0.8599 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3154    1.8979   -2.0330 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5710   -1.5800   -0.7994 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2598   -1.0263    0.8166 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4559    0.5420    1.1254 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8728   -0.2113   -1.7598 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4694   -0.8072   -1.3411 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7664   -1.9274   -0.6214 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2574   -1.0781    1.6358 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2174   -1.5696    0.7700 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5740    0.4778    2.0333 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2667    1.3079    1.0656 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6487    0.8161   -0.9872 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5942    1.8180    0.2467 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3567   -0.5512    1.0877 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1373    0.1995   -0.3882 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8717   -1.0391   -0.6057 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6251    2.8299   -1.9914 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  3
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  3  9  1  0
  9 10  1  0
  1 11  1  0
  1 12  1  0
  2 13  1  0
  3 14  1  0
  4 15  1  0
  4 16  1  0
  5 17  1  0
  5 18  1  0
  6 19  1  0
  6 20  1  0
  7 21  1  0
  7 22  1  0
  8 23  1  0
  8 24  1  0
  8 25  1  0
 10 26  1  0
M  END
Download

3D SDF for HMDB0303863 (1-octen-3-hydroperoxide)


  Mrv1533007131516382D          

 10  9  0  0  0  0            999 V2000
    0.0000   -1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5375   -3.5724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8250   -1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7125   -3.5724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2375   -2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0625   -2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4750   -2.8579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3000   -2.8579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5375   -2.1434    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7125   -2.1434    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  3  1  1  0  0  0  0
  4  2  2  0  0  0  0
  5  3  1  0  0  0  0
  6  5  1  0  0  0  0
  7  6  1  0  0  0  0
  8  4  1  0  0  0  0
  8  7  1  0  0  0  0
 10  8  1  0  0  0  0
 10  9  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0303863

> <DATABASE_NAME>
hmdb

> <SMILES>
CCCCCC(OO)C=C

> <INCHI_IDENTIFIER>
InChI=1S/C8H16O2/c1-3-5-6-7-8(4-2)10-9/h4,8-9H,2-3,5-7H2,1H3

> <INCHI_KEY>
CHGORMNWCVRPCH-UHFFFAOYSA-N

> <FORMULA>
C8H16O2

> <MOLECULAR_WEIGHT>
144.214

> <EXACT_MASS>
144.115029755

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
26

> <JCHEM_AVERAGE_POLARIZABILITY>
17.200090380415524

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
oct-1-ene-3-peroxol

> <ALOGPS_LOGP>
2.87

> <JCHEM_LOGP>
2.9348115466666664

> <ALOGPS_LOGS>
-1.99

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.712457242417546

> <JCHEM_PKA_STRONGEST_BASIC>
-4.23677120216658

> <JCHEM_POLAR_SURFACE_AREA>
29.46

> <JCHEM_REFRACTIVITY>
41.52

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.47e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
oct-1-ene-3-peroxol

> <JCHEM_VEBER_RULE>
1

$$$$
Download

3D-SDF for HMDB0303863 (1-octen-3-hydroperoxide)

HMDB0303863
     RDKit          3D
1-octen-3-hydroperoxide
 26 25  0  0  0  0  0  0  0  0999 V2000
    3.4893   -0.9435    0.0653 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4983   -0.0790    0.2395 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4075    0.0752   -0.7686 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2939   -0.9039   -0.5452 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3866   -0.8117    0.7733 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0339    0.5165    1.0439 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0940    0.8603    0.0256 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1932   -0.2000    0.0356 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0310    1.3872   -0.8599 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3154    1.8979   -2.0330 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5710   -1.5800   -0.7994 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2598   -1.0263    0.8166 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4559    0.5420    1.1254 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8728   -0.2113   -1.7598 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4694   -0.8072   -1.3411 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7664   -1.9274   -0.6214 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2574   -1.0781    1.6358 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2174   -1.5696    0.7700 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5740    0.4778    2.0333 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2667    1.3079    1.0656 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6487    0.8161   -0.9872 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5942    1.8180    0.2467 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3567   -0.5512    1.0877 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1373    0.1995   -0.3882 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8717   -1.0391   -0.6057 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6251    2.8299   -1.9914 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  3
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  3  9  1  0
  9 10  1  0
  1 11  1  0
  1 12  1  0
  2 13  1  0
  3 14  1  0
  4 15  1  0
  4 16  1  0
  5 17  1  0
  5 18  1  0
  6 19  1  0
  6 20  1  0
  7 21  1  0
  7 22  1  0
  8 23  1  0
  8 24  1  0
  8 25  1  0
 10 26  1  0
M  END
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PDB for HMDB0303863 (1-octen-3-hydroperoxide)

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       0.000  -2.667   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       8.470  -6.668   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       1.540  -2.667   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       6.930  -6.668   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       2.310  -4.001   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       3.850  -4.001   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       4.620  -5.335   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       6.160  -5.335   0.000  0.00  0.00           C+0
HETATM    9  O   UNK     0       8.470  -4.001   0.000  0.00  0.00           O+0
HETATM   10  O   UNK     0       6.930  -4.001   0.000  0.00  0.00           O+0
CONECT    1    3                                                            
CONECT    2    4                                                            
CONECT    3    1    5                                                       
CONECT    4    2    8                                                       
CONECT    5    3    6                                                       
CONECT    6    5    7                                                       
CONECT    7    6    8                                                       
CONECT    8    4    7   10                                                  
CONECT    9   10                                                            
CONECT   10    8    9                                                       
MASTER        0    0    0    0    0    0    0    0   10    0   18    0
END
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3D PDB for HMDB0303863 (1-octen-3-hydroperoxide)

COMPND    HMDB0303863
HETATM    1  C1  UNL     1       3.489  -0.944   0.065  1.00  0.00           C  
HETATM    2  C2  UNL     1       2.498  -0.079   0.239  1.00  0.00           C  
HETATM    3  C3  UNL     1       1.407   0.075  -0.769  1.00  0.00           C  
HETATM    4  C4  UNL     1       0.294  -0.904  -0.545  1.00  0.00           C  
HETATM    5  C5  UNL     1      -0.387  -0.812   0.773  1.00  0.00           C  
HETATM    6  C6  UNL     1      -1.034   0.517   1.044  1.00  0.00           C  
HETATM    7  C7  UNL     1      -2.094   0.860   0.026  1.00  0.00           C  
HETATM    8  C8  UNL     1      -3.193  -0.200   0.036  1.00  0.00           C  
HETATM    9  O1  UNL     1       1.031   1.387  -0.860  1.00  0.00           O  
HETATM   10  O2  UNL     1       1.315   1.898  -2.033  1.00  0.00           O  
HETATM   11  H1  UNL     1       3.571  -1.580  -0.799  1.00  0.00           H  
HETATM   12  H2  UNL     1       4.260  -1.026   0.817  1.00  0.00           H  
HETATM   13  H3  UNL     1       2.456   0.542   1.125  1.00  0.00           H  
HETATM   14  H4  UNL     1       1.873  -0.211  -1.760  1.00  0.00           H  
HETATM   15  H5  UNL     1      -0.469  -0.807  -1.341  1.00  0.00           H  
HETATM   16  H6  UNL     1       0.766  -1.927  -0.621  1.00  0.00           H  
HETATM   17  H7  UNL     1       0.257  -1.078   1.636  1.00  0.00           H  
HETATM   18  H8  UNL     1      -1.217  -1.570   0.770  1.00  0.00           H  
HETATM   19  H9  UNL     1      -1.574   0.478   2.033  1.00  0.00           H  
HETATM   20  H10 UNL     1      -0.267   1.308   1.066  1.00  0.00           H  
HETATM   21  H11 UNL     1      -1.649   0.816  -0.987  1.00  0.00           H  
HETATM   22  H12 UNL     1      -2.594   1.818   0.247  1.00  0.00           H  
HETATM   23  H13 UNL     1      -3.357  -0.551   1.088  1.00  0.00           H  
HETATM   24  H14 UNL     1      -4.137   0.200  -0.388  1.00  0.00           H  
HETATM   25  H15 UNL     1      -2.872  -1.039  -0.606  1.00  0.00           H  
HETATM   26  H16 UNL     1       1.625   2.830  -1.991  1.00  0.00           H  
CONECT    1    2    2   11   12
CONECT    2    3   13
CONECT    3    4    9   14
CONECT    4    5   15   16
CONECT    5    6   17   18
CONECT    6    7   19   20
CONECT    7    8   21   22
CONECT    8   23   24   25
CONECT    9   10
CONECT   10   26
END
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SMILES for HMDB0303863 (1-octen-3-hydroperoxide)

CCCCCC(OO)C=C
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INCHI for HMDB0303863 (1-octen-3-hydroperoxide)

InChI=1S/C8H16O2/c1-3-5-6-7-8(4-2)10-9/h4,8-9H,2-3,5-7H2,1H3
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View in JSmolView Stereo Labels
SynonymsNot Available
Chemical FormulaC8H16O2
Average Molecular Weight144.214
Monoisotopic Molecular Weight144.115029755
IUPAC Nameoct-1-ene-3-peroxol
Traditional Nameoct-1-ene-3-peroxol
CAS Registry NumberNot Available
SMILES
CCCCCC(OO)C=C
InChI Identifier
InChI=1S/C8H16O2/c1-3-5-6-7-8(4-2)10-9/h4,8-9H,2-3,5-7H2,1H3
InChI KeyCHGORMNWCVRPCH-UHFFFAOYSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as allylic hydroperoxides. These are organooxygen compounds containing a hydroperoxide group substituted with an allyl group. They have the general formula RCH=CR'CH2OSO2CF3.
KingdomOrganic compounds
Super ClassOrganic oxygen compounds
ClassOrganic hydroperoxides
Sub ClassAllylic hydroperoxides
Direct ParentAllylic hydroperoxides
Alternative Parents
Substituents
  • Allylic hydroperoxide
  • Alkyl hydroperoxide
  • Peroxol
  • Hydrocarbon derivative
  • Organooxygen compound
  • Aliphatic acyclic compound
Molecular FrameworkAliphatic acyclic compounds
External DescriptorsNot Available
Ontology
Physiological effect
Organoleptic effect
Disposition
Source
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
logP2.87ALOGPS
logP2.93ChemAxon
logS-2ALOGPS
pKa (Strongest Acidic)11.71ChemAxon
pKa (Strongest Basic)-4.2ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count2ChemAxon
Hydrogen Donor Count1ChemAxon
Polar Surface Area29.46 ŲChemAxon
Rotatable Bond Count6ChemAxon
Refractivity41.52 m³·mol⁻¹ChemAxon
Polarizability17.2 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]+138.08632859911
AllCCS[M+H-H2O]+133.94732859911
AllCCS[M+Na]+143.05632859911
AllCCS[M+NH4]+141.94332859911
AllCCS[M-H]-136.36232859911
AllCCS[M+Na-2H]-138.69632859911
AllCCS[M+HCOO]-141.32232859911
DeepCCS[M+H]+134.67530932474
DeepCCS[M-H]-131.8530932474
DeepCCS[M-2H]-168.50930932474
DeepCCS[M+Na]+143.38130932474

Predicted Retention Times

Underivatized

Chromatographic MethodRetention TimeReference
Predicted by Siyang on May 30, 202216.6104 minutes33406817
Predicted by Siyang using ReTip algorithm on June 8, 20224.68 minutes32390414
Fem_Long = Waters ACQUITY UPLC HSS T3 C18 with Water:MeOH and 0.1% Formic Acid2120.5 seconds40023050
Fem_Lipids = Ascentis Express C18 with (60:40 water:ACN):(90:10 IPA:ACN) and 10mM NH4COOH + 0.1% Formic Acid456.4 seconds40023050
Life_Old = Waters ACQUITY UPLC BEH C18 with Water:(20:80 acetone:ACN) and 0.1% Formic Acid173.0 seconds40023050
Life_New = RP Waters ACQUITY UPLC HSS T3 C18 with Water:(30:70 MeOH:ACN) and 0.1% Formic Acid294.6 seconds40023050
RIKEN = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid335.6 seconds40023050
Eawag_XBridgeC18 = XBridge C18 3.5u 2.1x50 mm with Water:MeOH and 0.1% Formic Acid608.5 seconds40023050
BfG_NTS_RP1 =Agilent Zorbax Eclipse Plus C18 (2.1 mm x 150 mm, 3.5 um) with Water:ACN and 0.1% Formic Acid599.1 seconds40023050
HILIC_BDD_2 = Merck SeQuant ZIC-HILIC with ACN(0.1% formic acid):water(16 mM ammonium formate)104.4 seconds40023050
UniToyama_Atlantis = RP Waters Atlantis T3 (2.1 x 150 mm, 5 um) with ACN:Water and 0.1% Formic Acid1302.7 seconds40023050
BDD_C18 = Hypersil Gold 1.9µm C18 with Water:ACN and 0.1% Formic Acid415.7 seconds40023050
UFZ_Phenomenex = Kinetex Core-Shell C18 2.6 um, 3.0 x 100 mm, Phenomenex with Water:MeOH and 0.1% Formic Acid1327.8 seconds40023050
SNU_RIKEN_POS = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid428.8 seconds40023050
RPMMFDA = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid371.4 seconds40023050
MTBLS87 = Merck SeQuant ZIC-pHILIC column with ACN:Water and :ammonium carbonate505.7 seconds40023050
KI_GIAR_zic_HILIC_pH2_7 = Merck SeQuant ZIC-HILIC with ACN:Water and 0.1% FA463.8 seconds40023050
Meister zic-pHILIC pH9.3 = Merck SeQuant ZIC-pHILIC column with ACN:Water 5mM NH4Ac pH9.3 and 5mM ammonium acetate in water15.9 seconds40023050

Predicted Kovats Retention Indices

Not Available
Spectra

MS/MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 1-octen-3-hydroperoxide 10V, Positive-QTOFsplash10-0002-0900000000-80240d3eb08cb6855e312019-02-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 1-octen-3-hydroperoxide 20V, Positive-QTOFsplash10-06xt-6900000000-bebbf9ee10448f5f9de22019-02-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 1-octen-3-hydroperoxide 40V, Positive-QTOFsplash10-052f-9000000000-5e63387f6137165624d02019-02-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 1-octen-3-hydroperoxide 10V, Negative-QTOFsplash10-0006-0900000000-f9b948641b229e47d7d32019-02-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 1-octen-3-hydroperoxide 20V, Negative-QTOFsplash10-006x-3900000000-a5cd3a1ab7b3d220b9322019-02-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 1-octen-3-hydroperoxide 40V, Negative-QTOFsplash10-00xr-9200000000-b3fe48b04c67c88ce2722019-02-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 1-octen-3-hydroperoxide 10V, Negative-QTOFsplash10-0006-0900000000-4338f8380edbf81a8b742021-10-21Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 1-octen-3-hydroperoxide 20V, Negative-QTOFsplash10-0btc-2900000000-39f7b76ec5f0d55ef0f82021-10-21Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 1-octen-3-hydroperoxide 40V, Negative-QTOFsplash10-00kb-9100000000-9a3273efba5a38bb53742021-10-21Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 1-octen-3-hydroperoxide 10V, Positive-QTOFsplash10-05o3-9000000000-0eab830b0ad663203d7c2021-10-21Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 1-octen-3-hydroperoxide 20V, Positive-QTOFsplash10-0a4l-9000000000-64e6ac4bd1a44f4317f72021-10-21Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 1-octen-3-hydroperoxide 40V, Positive-QTOFsplash10-0aou-9000000000-5b34a38804361a48416b2021-10-21Wishart 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 IDFDB029681
KNApSAcK IDNot Available
Chemspider ID25936457
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound85981774
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