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Showing metabocard for 3-Octen-2-one (HMDB0033547)

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Record Information
Version5.0
StatusDetected but not Quantified
Creation Date2012-09-11 18:17:06 UTC
Update Date2023-02-21 17:23:23 UTC
HMDB IDHMDB0033547
Secondary Accession Numbers
  • HMDB33547
Metabolite Identification
Common Name3-Octen-2-one
Description3-Octen-2-one, also known as fema 3416, belongs to the class of organic compounds known as enones. Enones are compounds containing the enone functional group, with the structure RC(=O)CR'. 3-Octen-2-one is a very hydrophobic molecule, practically insoluble in water, and relatively neutral. Thus, 3-octen-2-one is considered to be an oxygenated hydrocarbon lipid molecule. 3-Octen-2-one is a sweet, blueberry, and crushed bug tasting compound. 3-octen-2-one has been detected, but not quantified, in several different foods, such as potato, green vegetables, cereals and cereal products, fishes, and nuts. This could make 3-octen-2-one a potential biomarker for the consumption of these foods. 3-Octen-2-one has been found to be associated with the diseases such as ulcerative colitis; also 3-octen-2-one has been linked to the inborn metabolic disorders including celiac disease.
Structure
Data?1677000203
MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0033547 (3-Octen-2-one)


  Mrv1652303202019022D          

  9  8  0  0  0  0            999 V2000
    3.3000    1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4750    1.4289    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
    1.2375    0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8250    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4125   -0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2375   -0.7145    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  3  1  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  2  0  0  0  0
  8  2  1  0  0  0  0
  8  7  1  0  0  0  0
  9  8  2  0  0  0  0
M  END
Download

3D MOL for HMDB0033547 (3-Octen-2-one)

HMDB0033547
     RDKit          3D
3-Octen-2-one
 23 22  0  0  0  0  0  0  0  0999 V2000
   -3.1581   -0.2324    0.8659 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7118   -0.1412   -0.5805 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1927   -0.2385   -0.5676 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6818    0.9155    0.2564 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7751    0.9572    0.3621 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5798    0.0749   -0.2046 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0203    0.1592   -0.0704 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9088   -0.8297   -0.7063 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5103    1.0899    0.5981 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4322   -0.8338    1.4510 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1535    0.8070    1.3034 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1941   -0.6280    0.9205 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1612   -0.9475   -1.1961 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9977    0.8628   -0.9466 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8362   -0.2395   -1.5934 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9381   -1.2007   -0.0786 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1148    0.8722    1.2761 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0372    1.8735   -0.1919 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2354    1.7480    0.9324 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1053   -0.7292   -0.7850 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9184   -0.8536   -0.2746 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0465   -0.6210   -1.8024 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5098   -1.8652   -0.6526 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  2  0
  6  7  1  0
  7  8  1  0
  7  9  2  0
  1 10  1  0
  1 11  1  0
  1 12  1  0
  2 13  1  0
  2 14  1  0
  3 15  1  0
  3 16  1  0
  4 17  1  0
  4 18  1  0
  5 19  1  0
  6 20  1  0
  8 21  1  0
  8 22  1  0
  8 23  1  0
M  END
Download

3D SDF for HMDB0033547 (3-Octen-2-one)


  Mrv1652303202019022D          

  9  8  0  0  0  0            999 V2000
    3.3000    1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4750    1.4289    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
    1.2375    0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8250    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4125   -0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2375   -0.7145    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  3  1  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  2  0  0  0  0
  8  2  1  0  0  0  0
  8  7  1  0  0  0  0
  9  8  2  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0033547

> <DATABASE_NAME>
hmdb

> <SMILES>
CCCC\C=C\C(C)=O

> <INCHI_IDENTIFIER>
InChI=1S/C8H14O/c1-3-4-5-6-7-8(2)9/h6-7H,3-5H2,1-2H3/b7-6+

> <INCHI_KEY>
ZCFOBLITZWHNNC-VOTSOKGWSA-N

> <FORMULA>
C8H14O

> <MOLECULAR_WEIGHT>
126.1962

> <EXACT_MASS>
126.10446507

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_ATOM_COUNT>
23

> <JCHEM_AVERAGE_POLARIZABILITY>
15.8606710504224

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(3E)-oct-3-en-2-one

> <ALOGPS_LOGP>
2.43

> <JCHEM_LOGP>
2.5829138049999996

> <ALOGPS_LOGS>
-2.17

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
19.851281082897227

> <JCHEM_PKA_STRONGEST_BASIC>
-4.5668962094692755

> <JCHEM_POLAR_SURFACE_AREA>
17.07

> <JCHEM_REFRACTIVITY>
40.319

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
8.57e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(3E)-oct-3-en-2-one

> <JCHEM_VEBER_RULE>
1

$$$$
Download

3D-SDF for HMDB0033547 (3-Octen-2-one)

HMDB0033547
     RDKit          3D
3-Octen-2-one
 23 22  0  0  0  0  0  0  0  0999 V2000
   -3.1581   -0.2324    0.8659 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7118   -0.1412   -0.5805 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1927   -0.2385   -0.5676 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6818    0.9155    0.2564 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7751    0.9572    0.3621 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5798    0.0749   -0.2046 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0203    0.1592   -0.0704 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9088   -0.8297   -0.7063 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5103    1.0899    0.5981 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4322   -0.8338    1.4510 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1535    0.8070    1.3034 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1941   -0.6280    0.9205 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1612   -0.9475   -1.1961 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9977    0.8628   -0.9466 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8362   -0.2395   -1.5934 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9381   -1.2007   -0.0786 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1148    0.8722    1.2761 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0372    1.8735   -0.1919 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2354    1.7480    0.9324 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1053   -0.7292   -0.7850 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9184   -0.8536   -0.2746 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0465   -0.6210   -1.8024 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5098   -1.8652   -0.6526 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  2  0
  6  7  1  0
  7  8  1  0
  7  9  2  0
  1 10  1  0
  1 11  1  0
  1 12  1  0
  2 13  1  0
  2 14  1  0
  3 15  1  0
  3 16  1  0
  4 17  1  0
  4 18  1  0
  5 19  1  0
  6 20  1  0
  8 21  1  0
  8 22  1  0
  8 23  1  0
M  END
Download

PDB for HMDB0033547 (3-Octen-2-one)

HEADER    PROTEIN                                 20-MAR-20   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   20-MAR-20         0                                  
HETATM    1  C   UNK     0       6.160   2.667   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       0.000  -2.667   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       4.620   2.667   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       3.850   1.334   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       2.310   1.334   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       1.540   0.000   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -0.770  -1.334   0.000  0.00  0.00           C+0
HETATM    9  O   UNK     0      -2.310  -1.334   0.000  0.00  0.00           O+0
CONECT    1    3                                                            
CONECT    2    8                                                            
CONECT    3    1    4                                                       
CONECT    4    3    5                                                       
CONECT    5    4    6                                                       
CONECT    6    5    7                                                       
CONECT    7    6    8                                                       
CONECT    8    2    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 HMDB0033547 (3-Octen-2-one)

COMPND    HMDB0033547
HETATM    1  C1  UNL     1      -3.158  -0.232   0.866  1.00  0.00           C  
HETATM    2  C2  UNL     1      -2.712  -0.141  -0.581  1.00  0.00           C  
HETATM    3  C3  UNL     1      -1.193  -0.239  -0.568  1.00  0.00           C  
HETATM    4  C4  UNL     1      -0.682   0.915   0.256  1.00  0.00           C  
HETATM    5  C5  UNL     1       0.775   0.957   0.362  1.00  0.00           C  
HETATM    6  C6  UNL     1       1.580   0.075  -0.205  1.00  0.00           C  
HETATM    7  C7  UNL     1       3.020   0.159  -0.070  1.00  0.00           C  
HETATM    8  C8  UNL     1       3.909  -0.830  -0.706  1.00  0.00           C  
HETATM    9  O1  UNL     1       3.510   1.090   0.598  1.00  0.00           O  
HETATM   10  H1  UNL     1      -2.432  -0.834   1.451  1.00  0.00           H  
HETATM   11  H2  UNL     1      -3.154   0.807   1.303  1.00  0.00           H  
HETATM   12  H3  UNL     1      -4.194  -0.628   0.920  1.00  0.00           H  
HETATM   13  H4  UNL     1      -3.161  -0.947  -1.196  1.00  0.00           H  
HETATM   14  H5  UNL     1      -2.998   0.863  -0.947  1.00  0.00           H  
HETATM   15  H6  UNL     1      -0.836  -0.240  -1.593  1.00  0.00           H  
HETATM   16  H7  UNL     1      -0.938  -1.201  -0.079  1.00  0.00           H  
HETATM   17  H8  UNL     1      -1.115   0.872   1.276  1.00  0.00           H  
HETATM   18  H9  UNL     1      -1.037   1.874  -0.192  1.00  0.00           H  
HETATM   19  H10 UNL     1       1.235   1.748   0.932  1.00  0.00           H  
HETATM   20  H11 UNL     1       1.105  -0.729  -0.785  1.00  0.00           H  
HETATM   21  H12 UNL     1       4.918  -0.854  -0.275  1.00  0.00           H  
HETATM   22  H13 UNL     1       4.046  -0.621  -1.802  1.00  0.00           H  
HETATM   23  H14 UNL     1       3.510  -1.865  -0.653  1.00  0.00           H  
CONECT    1    2   10   11   12
CONECT    2    3   13   14
CONECT    3    4   15   16
CONECT    4    5   17   18
CONECT    5    6    6   19
CONECT    6    7   20
CONECT    7    8    9    9
CONECT    8   21   22   23
END
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SMILES for HMDB0033547 (3-Octen-2-one)

CCCC\C=C\C(C)=O
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INCHI for HMDB0033547 (3-Octen-2-one)

InChI=1S/C8H14O/c1-3-4-5-6-7-8(2)9/h6-7H,3-5H2,1-2H3/b7-6+
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View in JSmolView Stereo Labels
Synonyms
ValueSource
trans-3-Octen-2-oneMetaCyc, HMDB
(3E)-3-Octen-2-oneMetaCyc, HMDB
(e)-3-Octen-2-oneHMDB
FEMA 3416HMDB
Chemical FormulaC8H14O
Average Molecular Weight126.1962
Monoisotopic Molecular Weight126.10446507
IUPAC Name(3E)-oct-3-en-2-one
Traditional Name(3E)-oct-3-en-2-one
CAS Registry Number1669-44-9
SMILES
CCCC\C=C\C(C)=O
InChI Identifier
InChI=1S/C8H14O/c1-3-4-5-6-7-8(2)9/h6-7H,3-5H2,1-2H3/b7-6+
InChI KeyZCFOBLITZWHNNC-VOTSOKGWSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as enones. Enones are compounds containing the enone functional group, with the structure RC(=O)CR'.
KingdomOrganic compounds
Super ClassOrganic oxygen compounds
ClassOrganooxygen compounds
Sub ClassCarbonyl compounds
Direct ParentEnones
Alternative Parents
Substituents
  • Enone
  • Acryloyl-group
  • Ketone
  • Organic oxide
  • Hydrocarbon derivative
  • Aliphatic acyclic compound
Molecular FrameworkAliphatic acyclic compounds
External Descriptors
Ontology
Physiological effect
Organoleptic effect
Disposition
Biological locationRoute of exposureSource
ProcessNot Available
Role
Industrial applicationBiological role
Physical Properties
StateNot Available
Experimental Molecular Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling Point100.00 °C. @ 18.00 mm HgThe Good Scents Company Information System
Water Solubility1045 mg/L @ 25 °C (est)The Good Scents Company Information System
LogP2.179 (est)The Good Scents Company Information System
Experimental Chromatographic PropertiesNot Available
Predicted Molecular Properties
PropertyValueSource
Water Solubility0.86 g/LALOGPS
logP2.43ALOGPS
logP2.58ChemAxon
logS-2.2ALOGPS
pKa (Strongest Acidic)19.85ChemAxon
pKa (Strongest Basic)-4.6ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count1ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area17.07 ŲChemAxon
Rotatable Bond Count4ChemAxon
Refractivity40.32 m³·mol⁻¹ChemAxon
Polarizability15.86 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]+135.61730932474
DeepCCS[M-H]-132.82630932474
DeepCCS[M-2H]-169.60230932474
DeepCCS[M+Na]+144.43830932474
AllCCS[M+H]+130.932859911
AllCCS[M+H-H2O]+126.632859911
AllCCS[M+NH4]+134.932859911
AllCCS[M+Na]+136.032859911
AllCCS[M-H]-134.032859911
AllCCS[M+Na-2H]-136.732859911
AllCCS[M+HCOO]-139.732859911

Predicted Retention Times

Underivatized

Chromatographic MethodRetention TimeReference
Measured using a Waters Acquity ultraperformance liquid chromatography (UPLC) ethylene-bridged hybrid (BEH) C18 column (100 mm × 2.1 mm; 1.7 μmparticle diameter). Predicted by Afia on May 17, 2022. Predicted by Afia on May 17, 2022.5.68 minutes32390414
Predicted by Siyang on May 30, 202215.45 minutes33406817
Predicted by Siyang using ReTip algorithm on June 8, 20224.88 minutes32390414
Fem_Long = Waters ACQUITY UPLC HSS T3 C18 with Water:MeOH and 0.1% Formic Acid1960.0 seconds40023050
Fem_Lipids = Ascentis Express C18 with (60:40 water:ACN):(90:10 IPA:ACN) and 10mM NH4COOH + 0.1% Formic Acid523.4 seconds40023050
Life_Old = Waters ACQUITY UPLC BEH C18 with Water:(20:80 acetone:ACN) and 0.1% Formic Acid199.3 seconds40023050
Life_New = RP Waters ACQUITY UPLC HSS T3 C18 with Water:(30:70 MeOH:ACN) and 0.1% Formic Acid362.5 seconds40023050
RIKEN = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid293.9 seconds40023050
Eawag_XBridgeC18 = XBridge C18 3.5u 2.1x50 mm with Water:MeOH and 0.1% Formic Acid609.5 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 Acid603.0 seconds40023050
HILIC_BDD_2 = Merck SeQuant ZIC-HILIC with ACN(0.1% formic acid):water(16 mM ammonium formate)120.8 seconds40023050
UniToyama_Atlantis = RP Waters Atlantis T3 (2.1 x 150 mm, 5 um) with ACN:Water and 0.1% Formic Acid1349.4 seconds40023050
BDD_C18 = Hypersil Gold 1.9µm C18 with Water:ACN and 0.1% Formic Acid443.1 seconds40023050
UFZ_Phenomenex = Kinetex Core-Shell C18 2.6 um, 3.0 x 100 mm, Phenomenex with Water:MeOH and 0.1% Formic Acid1303.2 seconds40023050
SNU_RIKEN_POS = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid469.4 seconds40023050
RPMMFDA = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid374.7 seconds40023050
MTBLS87 = Merck SeQuant ZIC-pHILIC column with ACN:Water and :ammonium carbonate489.1 seconds40023050
KI_GIAR_zic_HILIC_pH2_7 = Merck SeQuant ZIC-HILIC with ACN:Water and 0.1% FA521.2 seconds40023050
Meister zic-pHILIC pH9.3 = Merck SeQuant ZIC-pHILIC column with ACN:Water 5mM NH4Ac pH9.3 and 5mM ammonium acetate in water19.9 seconds40023050

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
3-Octen-2-oneCCCC\C=C\C(C)=O1333.9Standard polar33892256
3-Octen-2-oneCCCC\C=C\C(C)=O1003.3Standard non polar33892256
3-Octen-2-oneCCCC\C=C\C(C)=O1034.9Semi standard non polar33892256

Derivatized

Derivative Name / StructureSMILESKovats RI ValueColumn TypeReference
3-Octen-2-one,1TMS,isomer #1C=C(/C=C/CCCC)O[Si](C)(C)C1189.5Semi standard non polar33892256
3-Octen-2-one,1TMS,isomer #1C=C(/C=C/CCCC)O[Si](C)(C)C1180.6Standard non polar33892256
3-Octen-2-one,1TBDMS,isomer #1C=C(/C=C/CCCC)O[Si](C)(C)C(C)(C)C1418.0Semi standard non polar33892256
3-Octen-2-one,1TBDMS,isomer #1C=C(/C=C/CCCC)O[Si](C)(C)C(C)(C)C1395.5Standard non polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted GC-MSPredicted GC-MS Spectrum - 3-Octen-2-one GC-MS (Non-derivatized) - 70eV, Positivesplash10-002f-9100000000-01e5100411f9e678c4422017-09-01Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 3-Octen-2-one GC-MS (Non-derivatized) - 70eV, PositiveNot Available2021-10-12Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 3-Octen-2-one GC-MS (Non-derivatized) - 70eV, PositiveNot Available2021-10-12Wishart LabView Spectrum
MSMass Spectrum (Electron Ionization)splash10-06r6-9200000000-152468eb4f875fa15ad72015-03-01Not AvailableView Spectrum

MS/MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 3-Octen-2-one 10V, Positive-QTOFsplash10-056r-2900000000-3cbf1aab5a855dd718472016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 3-Octen-2-one 20V, Positive-QTOFsplash10-0ar0-8900000000-51f9a1d359d361db11f92016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 3-Octen-2-one 40V, Positive-QTOFsplash10-0ktf-9000000000-977bbc402dd9d280b4892016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 3-Octen-2-one 10V, Negative-QTOFsplash10-004i-1900000000-e1e41d6b0df34e2b589d2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 3-Octen-2-one 20V, Negative-QTOFsplash10-004i-4900000000-d143e26dcc13184d4dcc2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 3-Octen-2-one 40V, Negative-QTOFsplash10-0a4i-9300000000-238f8f11df25c88dd50e2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 3-Octen-2-one 10V, Negative-QTOFsplash10-004i-0900000000-41e91ded22fe152916942021-09-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 3-Octen-2-one 20V, Negative-QTOFsplash10-0a4i-1900000000-3a73aafbb37b7246a9d72021-09-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 3-Octen-2-one 40V, Negative-QTOFsplash10-0gdi-9000000000-224ba7fa04acfd0f2d512021-09-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 3-Octen-2-one 10V, Positive-QTOFsplash10-0aor-9100000000-418a18f7221ef0d092602021-09-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 3-Octen-2-one 20V, Positive-QTOFsplash10-0ldl-9000000000-0df5a5904a318c6cd5ac2021-09-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 3-Octen-2-one 40V, Positive-QTOFsplash10-052f-9000000000-0da720e1808efa1b0ca42021-09-24Wishart LabView Spectrum

NMR Spectra

Spectrum TypeDescriptionDeposition DateSourceView

IR Spectra

Spectrum TypeDescriptionDeposition DateSourceView
Predicted IR SpectrumIR Ion Spectrum (Predicted IRIS Spectrum, Adduct: [M+H]+)2023-02-04FELIX labView Spectrum
Predicted IR SpectrumIR Ion Spectrum (Predicted IRIS Spectrum, Adduct: [M+Na]+)2023-02-04FELIX labView Spectrum
Biological Properties
Cellular Locations
  • Cytoplasm
  • Extracellular
Biospecimen Locations
  • Feces
Tissue LocationsNot Available
Pathways
Normal Concentrations
BiospecimenStatusValueAgeSexConditionReferenceDetails
FecesDetected but not QuantifiedNot QuantifiedAdult (>18 years old)Both
Normal		 details
FecesDetected but not QuantifiedNot QuantifiedChildren (1-13 years old)Not Specified
Normal		 details
Abnormal Concentrations
BiospecimenStatusValueAgeSexConditionReferenceDetails
FecesDetected but not QuantifiedNot QuantifiedAdult (>18 years old)Both
Campylobacter jejuni infection		 details
FecesDetected but not QuantifiedNot QuantifiedAdult (>18 years old)Both
Ulcerative Colitis		 details
FecesDetected but not QuantifiedNot QuantifiedChildren (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 ]
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 ]
Associated OMIM IDs
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FooDB IDFDB011611
KNApSAcK IDC00052692
Chemspider ID4515599
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound5363229
PDB IDNot Available
ChEBI IDNot Available
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB IDNot Available
Good Scents IDrw1028561
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.. .