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Showing metabocard for (R)-1-Octen-3-ol (HMDB0031299)

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Record Information
Version5.0
StatusDetected and Quantified
Creation Date2012-09-11 17:42:11 UTC
Update Date2023-02-21 17:20:18 UTC
HMDB IDHMDB0031299
Secondary Accession Numbers
  • HMDB31299
Metabolite Identification
Common Name(R)-1-Octen-3-ol
Description(R)-1-Octen-3-ol, also known as 1-vinylhexanol or 3-hydroxy-1-octene, belongs to the class of organic compounds known as fatty alcohols. These are aliphatic alcohols consisting of a chain of a least six carbon atoms. Thus, (R)-1-octen-3-ol is considered to be a fatty alcohol. Based on a literature review a significant number of articles have been published on (R)-1-Octen-3-ol.
Structure
Data?1677000018
MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0031299 ((R)-1-Octen-3-ol)


  Mrv1652305261923502D          

  9  8  0  0  0  0            999 V2000
    0.6336   -0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6349   -0.3020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3480   -0.3020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9204   -0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0625   -0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7770   -0.3020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4914   -0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2059   -0.3020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2059    0.5230    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
  9  8  1  0  0  0  0
M  END
Download

3D MOL for HMDB0031299 ((R)-1-Octen-3-ol)

HMDB0031299
     RDKit          3D
(R)-1-Octen-3-ol
 25 24  0  0  0  0  0  0  0  0999 V2000
    2.9757   -1.6460   -0.5812 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4617   -0.6847   -1.3390 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8345    0.4781   -0.6485 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5579    0.7787    0.4907 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4179    0.0146   -0.2216 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2735    1.1434    0.4836 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6167    0.8954    1.0135 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7217    0.5057    0.1237 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5413   -0.8070   -0.5791 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4532   -2.5319   -1.0082 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9554   -1.6150    0.5054 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5146   -0.7765   -2.4023 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7585    1.3032   -1.3699 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4888    0.4240    0.3633 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1442   -0.2343   -1.1725 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4749   -0.9164    0.3577 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4455    1.4651    1.3092 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2253    2.0115   -0.2306 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5159    0.1082    1.8353 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9365    1.8479    1.5483 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6954    0.4380    0.7083 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9542    1.2701   -0.6631 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3579   -0.6577   -1.6671 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8007   -1.4729   -0.1249 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5551   -1.3417   -0.5580 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
  3  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  1 10  1  0
  1 11  1  0
  2 12  1  0
  3 13  1  0
  4 14  1  0
  5 15  1  0
  5 16  1  0
  6 17  1  0
  6 18  1  0
  7 19  1  0
  7 20  1  0
  8 21  1  0
  8 22  1  0
  9 23  1  0
  9 24  1  0
  9 25  1  0
M  END
Download

3D SDF for HMDB0031299 ((R)-1-Octen-3-ol)


  Mrv1652305261923502D          

  9  8  0  0  0  0            999 V2000
    0.6336   -0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6349   -0.3020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3480   -0.3020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9204   -0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0625   -0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7770   -0.3020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4914   -0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2059   -0.3020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2059    0.5230    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
  9  8  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0031299

> <DATABASE_NAME>
hmdb

> <SMILES>
CCCCCC(O)C=C

> <INCHI_IDENTIFIER>
InChI=1S/C8H16O/c1-3-5-6-7-8(9)4-2/h4,8-9H,2-3,5-7H2,1H3

> <INCHI_KEY>
VSMOENVRRABVKN-UHFFFAOYSA-N

> <FORMULA>
C8H16O

> <MOLECULAR_WEIGHT>
128.212

> <EXACT_MASS>
128.120115134

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_ATOM_COUNT>
25

> <JCHEM_AVERAGE_POLARIZABILITY>
16.372748390837245

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
oct-1-en-3-ol

> <ALOGPS_LOGP>
2.43

> <JCHEM_LOGP>
2.4854761693333334

> <ALOGPS_LOGS>
-1.99

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
17.487640160517568

> <JCHEM_PKA_STRONGEST_BASIC>
-1.7107061937896155

> <JCHEM_POLAR_SURFACE_AREA>
20.23

> <JCHEM_REFRACTIVITY>
40.1698

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.31e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
1-octen-3-ol

> <JCHEM_VEBER_RULE>
1

$$$$
Download

3D-SDF for HMDB0031299 ((R)-1-Octen-3-ol)

HMDB0031299
     RDKit          3D
(R)-1-Octen-3-ol
 25 24  0  0  0  0  0  0  0  0999 V2000
    2.9757   -1.6460   -0.5812 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4617   -0.6847   -1.3390 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8345    0.4781   -0.6485 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5579    0.7787    0.4907 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4179    0.0146   -0.2216 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2735    1.1434    0.4836 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6167    0.8954    1.0135 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7217    0.5057    0.1237 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5413   -0.8070   -0.5791 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4532   -2.5319   -1.0082 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9554   -1.6150    0.5054 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5146   -0.7765   -2.4023 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7585    1.3032   -1.3699 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4888    0.4240    0.3633 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1442   -0.2343   -1.1725 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4749   -0.9164    0.3577 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4455    1.4651    1.3092 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2253    2.0115   -0.2306 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5159    0.1082    1.8353 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9365    1.8479    1.5483 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6954    0.4380    0.7083 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9542    1.2701   -0.6631 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3579   -0.6577   -1.6671 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8007   -1.4729   -0.1249 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5551   -1.3417   -0.5580 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
  3  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  1 10  1  0
  1 11  1  0
  2 12  1  0
  3 13  1  0
  4 14  1  0
  5 15  1  0
  5 16  1  0
  6 17  1  0
  6 18  1  0
  7 19  1  0
  7 20  1  0
  8 21  1  0
  8 22  1  0
  9 23  1  0
  9 24  1  0
  9 25  1  0
M  END
Download

PDB for HMDB0031299 ((R)-1-Octen-3-ol)

HEADER    PROTEIN                                 26-MAY-19   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   26-MAY-19         0                                  
HETATM    1  C   UNK     0       1.183  -1.334   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      10.518  -0.564   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       2.516  -0.564   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       9.185  -1.334   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       3.850  -1.334   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       5.184  -0.564   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       6.517  -1.334   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       7.851  -0.564   0.000  0.00  0.00           C+0
HETATM    9  O   UNK     0       7.851   0.976   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    9                                                  
CONECT    9    8                                                            
MASTER        0    0    0    0    0    0    0    0    9    0   16    0
END
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3D PDB for HMDB0031299 ((R)-1-Octen-3-ol)

COMPND    HMDB0031299
HETATM    1  C1  UNL     1       2.976  -1.646  -0.581  1.00  0.00           C  
HETATM    2  C2  UNL     1       2.462  -0.685  -1.339  1.00  0.00           C  
HETATM    3  C3  UNL     1       1.835   0.478  -0.649  1.00  0.00           C  
HETATM    4  O1  UNL     1       2.558   0.779   0.491  1.00  0.00           O  
HETATM    5  C4  UNL     1       0.418   0.015  -0.222  1.00  0.00           C  
HETATM    6  C5  UNL     1      -0.273   1.143   0.484  1.00  0.00           C  
HETATM    7  C6  UNL     1      -1.617   0.895   1.013  1.00  0.00           C  
HETATM    8  C7  UNL     1      -2.722   0.506   0.124  1.00  0.00           C  
HETATM    9  C8  UNL     1      -2.541  -0.807  -0.579  1.00  0.00           C  
HETATM   10  H1  UNL     1       3.453  -2.532  -1.008  1.00  0.00           H  
HETATM   11  H2  UNL     1       2.955  -1.615   0.505  1.00  0.00           H  
HETATM   12  H3  UNL     1       2.515  -0.776  -2.402  1.00  0.00           H  
HETATM   13  H4  UNL     1       1.758   1.303  -1.370  1.00  0.00           H  
HETATM   14  H5  UNL     1       3.489   0.424   0.363  1.00  0.00           H  
HETATM   15  H6  UNL     1      -0.144  -0.234  -1.172  1.00  0.00           H  
HETATM   16  H7  UNL     1       0.475  -0.916   0.358  1.00  0.00           H  
HETATM   17  H8  UNL     1       0.446   1.465   1.309  1.00  0.00           H  
HETATM   18  H9  UNL     1      -0.225   2.012  -0.231  1.00  0.00           H  
HETATM   19  H10 UNL     1      -1.516   0.108   1.835  1.00  0.00           H  
HETATM   20  H11 UNL     1      -1.937   1.848   1.548  1.00  0.00           H  
HETATM   21  H12 UNL     1      -3.695   0.438   0.708  1.00  0.00           H  
HETATM   22  H13 UNL     1      -2.954   1.270  -0.663  1.00  0.00           H  
HETATM   23  H14 UNL     1      -2.358  -0.658  -1.667  1.00  0.00           H  
HETATM   24  H15 UNL     1      -1.801  -1.473  -0.125  1.00  0.00           H  
HETATM   25  H16 UNL     1      -3.555  -1.342  -0.558  1.00  0.00           H  
CONECT    1    2    2   10   11
CONECT    2    3   12
CONECT    3    4    5   13
CONECT    4   14
CONECT    5    6   15   16
CONECT    6    7   17   18
CONECT    7    8   19   20
CONECT    8    9   21   22
CONECT    9   23   24   25
END
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SMILES for HMDB0031299 ((R)-1-Octen-3-ol)

CCCCCC(O)C=C
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INCHI for HMDB0031299 ((R)-1-Octen-3-ol)

InChI=1S/C8H16O/c1-3-5-6-7-8(9)4-2/h4,8-9H,2-3,5-7H2,1H3
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View in JSmolView NMR AssignmentsView Stereo Labels
Synonyms
ValueSource
1-Octen-3-olChEBI
1-VinylhexanolChEBI
3-Hydroxy-1-octeneChEBI
Mushroom alcoholChEBI
Octene-1-ol-3ChEBI
Vinyl amyl carbinolChEBI
Vinyl hexanolChEBI
1-Octen-3-ol, (+-)-isomerHMDB
1-Octen-3-ol, (R)-isomerHMDB
OctenolHMDB
Chemical FormulaC8H16O
Average Molecular Weight128.212
Monoisotopic Molecular Weight128.120115134
IUPAC Nameoct-1-en-3-ol
Traditional Name1-octen-3-ol
CAS Registry NumberNot Available
SMILES
CCCCCC(O)C=C
InChI Identifier
InChI=1S/C8H16O/c1-3-5-6-7-8(9)4-2/h4,8-9H,2-3,5-7H2,1H3
InChI KeyVSMOENVRRABVKN-UHFFFAOYSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as fatty alcohols. These are aliphatic alcohols consisting of a chain of a least six carbon atoms.
KingdomOrganic compounds
Super ClassLipids and lipid-like molecules
ClassFatty Acyls
Sub ClassFatty alcohols
Direct ParentFatty alcohols
Alternative Parents
Substituents
  • Fatty alcohol
  • Secondary alcohol
  • Organic oxygen compound
  • Hydrocarbon derivative
  • Organooxygen compound
  • Alcohol
  • Aliphatic acyclic compound
Molecular FrameworkAliphatic acyclic compounds
External Descriptors
Ontology
Physiological effectNot Available
Disposition
Biological locationRoute of exposureSource
Process
Naturally occurring process
Role
Biological roleIndustrial application
Physical Properties
StateSolid
Experimental Molecular Properties
PropertyValueReference
Melting Point175 °CNot Available
Boiling Point84.00 to 85.00 °C. @ 25.00 mm HgThe Good Scents Company Information System
Water Solubility1836 mg/L @ 25 °C (est)The Good Scents Company Information System
LogP2.519 (est)The Good Scents Company Information System
Experimental Chromatographic PropertiesNot Available
Predicted Molecular Properties
PropertyValueSource
Water Solubility1.31 g/LALOGPS
logP2.43ALOGPS
logP2.49ChemAxon
logS-2ALOGPS
pKa (Strongest Acidic)17.49ChemAxon
pKa (Strongest Basic)-1.7ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count1ChemAxon
Hydrogen Donor Count1ChemAxon
Polar Surface Area20.23 ŲChemAxon
Rotatable Bond Count5ChemAxon
Refractivity40.17 m³·mol⁻¹ChemAxon
Polarizability16.37 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
DarkChem[M+H]+129.4431661259
DarkChem[M-H]-127.15631661259
DeepCCS[M+H]+134.46430932474
DeepCCS[M-H]-131.56430932474
DeepCCS[M-2H]-168.15730932474
DeepCCS[M+Na]+143.04830932474
AllCCS[M+H]+134.232859911
AllCCS[M+H-H2O]+130.032859911
AllCCS[M+NH4]+138.232859911
AllCCS[M+Na]+139.332859911
AllCCS[M-H]-134.732859911
AllCCS[M+Na-2H]-137.432859911
AllCCS[M+HCOO]-140.532859911

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
(R)-1-Octen-3-olCCCCCC(O)C=C1393.8Standard polar33892256
(R)-1-Octen-3-olCCCCCC(O)C=C951.1Standard non polar33892256
(R)-1-Octen-3-olCCCCCC(O)C=C981.0Semi standard non polar33892256

Derivatized

Derivative Name / StructureSMILESKovats RI ValueColumn TypeReference
(R)-1-Octen-3-ol,1TMS,isomer #1C=CC(CCCCC)O[Si](C)(C)C1078.3Semi standard non polar33892256
(R)-1-Octen-3-ol,1TBDMS,isomer #1C=CC(CCCCC)O[Si](C)(C)C(C)(C)C1299.7Semi standard non polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Experimental GC-MSGC-MS Spectrum - (R)-1-Octen-3-ol EI-B (Non-derivatized)splash10-0a4i-9000000000-7670346176174380f3802017-09-12HMDB team, MONA, MassBankView Spectrum
Experimental GC-MSGC-MS Spectrum - (R)-1-Octen-3-ol EI-B (Non-derivatized)splash10-0a4i-9000000000-7670346176174380f3802018-05-18HMDB team, MONA, MassBankView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - (R)-1-Octen-3-ol GC-MS (Non-derivatized) - 70eV, Positivesplash10-0a4i-9000000000-779c1bc45ac801d1149d2016-09-22Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - (R)-1-Octen-3-ol GC-MS (1 TMS) - 70eV, Positivesplash10-009i-9400000000-df8d0123ea024343e6182017-10-06Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - (R)-1-Octen-3-ol GC-MS (Non-derivatized) - 70eV, PositiveNot Available2021-10-12Wishart LabView Spectrum
MSMass Spectrum (Electron Ionization)splash10-0a4i-9000000000-f817a6669b670ebb33182014-10-20Not AvailableView Spectrum

MS/MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - (R)-1-Octen-3-ol 10V, Positive-QTOFsplash10-03fr-1900000000-547f8789fb43bb74072e2015-04-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - (R)-1-Octen-3-ol 20V, Positive-QTOFsplash10-03fr-8900000000-cd8fd1211c714dbab87a2015-04-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - (R)-1-Octen-3-ol 40V, Positive-QTOFsplash10-052f-9000000000-4ef8dc2008c113e544b62015-04-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - (R)-1-Octen-3-ol 10V, Negative-QTOFsplash10-004i-0900000000-d985ad956cb396ecd92d2015-04-25Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - (R)-1-Octen-3-ol 20V, Negative-QTOFsplash10-004i-2900000000-c98f3b96b99300e05e3d2015-04-25Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - (R)-1-Octen-3-ol 40V, Negative-QTOFsplash10-0a4i-9100000000-217ec63cb0bc6da10c4a2015-04-25Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - (R)-1-Octen-3-ol 10V, Negative-QTOFsplash10-004i-0900000000-e8448bc978ba2df6edde2021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - (R)-1-Octen-3-ol 20V, Negative-QTOFsplash10-004j-9800000000-529257673682cbc1184d2021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - (R)-1-Octen-3-ol 40V, Negative-QTOFsplash10-0a4i-9000000000-8c5226fccb4b30cfd74d2021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - (R)-1-Octen-3-ol 10V, Positive-QTOFsplash10-0awc-9000000000-90e300043c14bad7bbf32021-09-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - (R)-1-Octen-3-ol 20V, Positive-QTOFsplash10-0006-9000000000-6eb35a790c675deb8b572021-09-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - (R)-1-Octen-3-ol 40V, Positive-QTOFsplash10-052f-9000000000-2d1c23ecda4a818414f82021-09-23Wishart LabView Spectrum

NMR Spectra

Spectrum TypeDescriptionDeposition DateSourceView
Predicted 1D NMR1H NMR Spectrum (1D, 100 MHz, D2O, predicted)2021-09-30Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 100 MHz, D2O, predicted)2021-09-30Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 1000 MHz, D2O, predicted)2021-09-30Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 1000 MHz, D2O, predicted)2021-09-30Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 200 MHz, D2O, predicted)2021-09-30Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 200 MHz, D2O, predicted)2021-09-30Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 300 MHz, D2O, predicted)2021-09-30Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 300 MHz, D2O, predicted)2021-09-30Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 400 MHz, D2O, predicted)2021-09-30Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 400 MHz, D2O, predicted)2021-09-30Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 500 MHz, D2O, predicted)2021-09-30Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 500 MHz, D2O, predicted)2021-09-30Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 600 MHz, D2O, predicted)2021-09-30Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 600 MHz, D2O, predicted)2021-09-30Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 700 MHz, D2O, predicted)2021-09-30Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 700 MHz, D2O, predicted)2021-09-30Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 800 MHz, D2O, predicted)2021-09-30Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 800 MHz, D2O, predicted)2021-09-30Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 900 MHz, D2O, predicted)2021-09-30Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 900 MHz, D2O, predicted)2021-09-30Wishart LabView Spectrum

IR Spectra

Spectrum TypeDescriptionDeposition DateSourceView
Predicted IR SpectrumIR Ion Spectrum (Predicted IRIS Spectrum, Adduct: [M-H]-)2023-02-03FELIX labView Spectrum
Predicted IR SpectrumIR Ion Spectrum (Predicted IRIS Spectrum, Adduct: [M+H]+)2023-02-03FELIX labView Spectrum
Predicted IR SpectrumIR Ion Spectrum (Predicted IRIS Spectrum, Adduct: [M+Na]+)2023-02-03FELIX labView Spectrum
Biological Properties
Cellular Locations
  • Cytoplasm
  • Extracellular
  • Membrane
Biospecimen Locations
  • Feces
Tissue LocationsNot Available
Pathways
Normal Concentrations
BiospecimenStatusValueAgeSexConditionReferenceDetails
FecesDetected but not QuantifiedNot QuantifiedAdult (>18 years old)BothNormal details
FecesDetected but not QuantifiedNot QuantifiedAdult (>18 years old)Both
Normal		 details
FecesDetected but not QuantifiedNot QuantifiedNewborn (0-30 days old)Both
Normal		 details
FecesDetected and Quantified0-580340.894 nmol/g wet fecesChildren (1-13 years old)Not Specified
Normal		 details
Abnormal Concentrations
BiospecimenStatusValueAgeSexConditionReferenceDetails
FecesDetected but not QuantifiedNot QuantifiedAdult (>18 years old)BothCrohn's disease details
FecesDetected but not QuantifiedNot QuantifiedAdult (>18 years old)BothUlcerative colitis details
FecesDetected but not QuantifiedNot QuantifiedAdult (>18 years old)Both
Campylobacter jejuni infection		 details
FecesDetected but not QuantifiedNot QuantifiedAdult (>18 years old)Both
Clostridium difficile infection		 details
FecesDetected but not QuantifiedNot QuantifiedAdult (>18 years old)Both
Ulcerative Colitis		 details
FecesDetected and Quantified0-443146.247 nmol/g wet fecesChildren (1-13 years old)Not Specified
Treated celiac disease		 details
Associated Disorders and Diseases
Disease References
Ulcerative colitis
  1. Garner CE, Smith S, de Lacy Costello B, White P, Spencer R, Probert CS, Ratcliffe NM: Volatile organic compounds from feces and their potential for diagnosis of gastrointestinal disease. FASEB J. 2007 Jun;21(8):1675-88. Epub 2007 Feb 21. [PubMed:17314143 ]
  2. Ahmed I, Greenwood R, Costello B, Ratcliffe N, Probert CS: Investigation of faecal volatile organic metabolites as novel diagnostic biomarkers in inflammatory bowel disease. Aliment Pharmacol Ther. 2016 Mar;43(5):596-611. doi: 10.1111/apt.13522. Epub 2016 Jan 25. [PubMed:26806034 ]
Celiac disease
  1. Di Cagno R, De Angelis M, De Pasquale I, Ndagijimana M, Vernocchi P, Ricciuti P, Gagliardi F, Laghi L, Crecchio C, Guerzoni ME, Gobbetti M, Francavilla R: Duodenal and faecal microbiota of celiac children: molecular, phenotype and metabolome characterization. BMC Microbiol. 2011 Oct 4;11:219. doi: 10.1186/1471-2180-11-219. [PubMed:21970810 ]
Crohn's disease
  1. Ahmed I, Greenwood R, Costello B, Ratcliffe N, Probert CS: Investigation of faecal volatile organic metabolites as novel diagnostic biomarkers in inflammatory bowel disease. Aliment Pharmacol Ther. 2016 Mar;43(5):596-611. doi: 10.1111/apt.13522. Epub 2016 Jan 25. [PubMed:26806034 ]
Associated OMIM IDs
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FooDB IDFDB003350
KNApSAcK IDC00029423
Chemspider ID17778
KEGG Compound IDC14272
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia Link1-Octen-3-ol
METLIN IDNot Available
PubChem Compound18827
PDB IDNot Available
ChEBI ID34118
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB IDNot Available
Good Scents IDrw1024051
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Not Available
General References
  1. Simons K, Toomre D: Lipid rafts and signal transduction. Nat Rev Mol Cell Biol. 2000 Oct;1(1):31-9. [PubMed:11413487 ]
  2. Watson AD: Thematic review series: systems biology approaches to metabolic and cardiovascular disorders. Lipidomics: a global approach to lipid analysis in biological systems. J Lipid Res. 2006 Oct;47(10):2101-11. Epub 2006 Aug 10. [PubMed:16902246 ]
  3. Sethi JK, Vidal-Puig AJ: Thematic review series: adipocyte biology. Adipose tissue function and plasticity orchestrate nutritional adaptation. J Lipid Res. 2007 Jun;48(6):1253-62. Epub 2007 Mar 20. [PubMed:17374880 ]
  4. Lingwood D, Simons K: Lipid rafts as a membrane-organizing principle. Science. 2010 Jan 1;327(5961):46-50. doi: 10.1126/science.1174621. [PubMed:20044567 ]
  5. (). Yannai, Shmuel. (2004) Dictionary of food compounds with CD-ROM: Additives, flavors, and ingredients. Boca Raton: Chapman & Hall/CRC.. .
  6. Gunstone, Frank D., John L. Harwood, and Albert J. Dijkstra (2007). The lipid handbook with CD-ROM. CRC Press.