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Showing metabocard for 1,5-Octadien-3-one (HMDB0032447)

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Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2012-09-11 17:49:51 UTC
Update Date2023-02-21 17:22:09 UTC
HMDB IDHMDB0032447
Secondary Accession Numbers
  • HMDB32447
Metabolite Identification
Common Name1,5-Octadien-3-one
Description1,5-Octadien-3-one belongs to the class of organic compounds known as enones. Enones are compounds containing the enone functional group, with the structure RC(=O)CR'. 1,5-Octadien-3-one is an earthy and musty tasting compound. Based on a literature review very few articles have been published on 1,5-Octadien-3-one.
Structure
Data?1677000129
MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0032447 (1,5-Octadien-3-one)


  Mrv0541 05061306312D          

  9  8  0  0  0  0            999 V2000
    2.0625    0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -2.8579    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
   -0.4125   -2.1434    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
    0.0000   -1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8250   -1.4289    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  2  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  2  0  0  0  0
M  END
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3D MOL for HMDB0032447 (1,5-Octadien-3-one)

HMDB0032447
     RDKit          3D
1,5-Octadien-3-one
 21 20  0  0  0  0  0  0  0  0999 V2000
    3.6402   -1.1621   -0.4665 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2254    0.0123   -0.8689 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8362    0.3808   -0.7181 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4730    1.5135   -1.1144 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8682   -0.5534   -0.1122 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5011   -0.0037   -0.0421 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1859    0.1751    1.0656 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5466    0.7183    1.1694 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1499    1.0836   -0.1625 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6679   -1.4995   -0.5508 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9556   -1.8721   -0.0173 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9235    0.6988   -1.3112 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2701   -0.8313    0.8873 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8968   -1.4899   -0.7141 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9718    0.2711   -0.9793 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6955   -0.1074    1.9966 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2147    0.0250    1.7194 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5095    1.6667    1.7681 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4772    1.6331   -0.8151 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3887    0.1195   -0.6810 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1158    1.6172   -0.0529 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  3
  2  3  1  0
  3  4  2  0
  3  5  1  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  1  0
  1 10  1  0
  1 11  1  0
  2 12  1  0
  5 13  1  0
  5 14  1  0
  6 15  1  0
  7 16  1  0
  8 17  1  0
  8 18  1  0
  9 19  1  0
  9 20  1  0
  9 21  1  0
M  END
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3D SDF for HMDB0032447 (1,5-Octadien-3-one)


  Mrv0541 05061306312D          

  9  8  0  0  0  0            999 V2000
    2.0625    0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -2.8579    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
   -0.4125   -2.1434    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
    0.0000   -1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8250   -1.4289    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  2  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  2  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0032447

> <DATABASE_NAME>
hmdb

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

> <INCHI_IDENTIFIER>
InChI=1S/C8H12O/c1-3-5-6-7-8(9)4-2/h4-6H,2-3,7H2,1H3/b6-5+

> <INCHI_KEY>
VWYBQOFZVSNDAW-AATRIKPKSA-N

> <FORMULA>
C8H12O

> <MOLECULAR_WEIGHT>
124.1803

> <EXACT_MASS>
124.088815006

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_AVERAGE_POLARIZABILITY>
14.850493306263516

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(5E)-octa-1,5-dien-3-one

> <ALOGPS_LOGP>
1.97

> <JCHEM_LOGP>
2.5348930006666666

> <ALOGPS_LOGS>
-2.46

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
16.79738160237854

> <JCHEM_PKA_STRONGEST_BASIC>
-4.840552773470602

> <JCHEM_POLAR_SURFACE_AREA>
17.07

> <JCHEM_REFRACTIVITY>
40.389

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.32e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(5E)-octa-1,5-dien-3-one

> <JCHEM_VEBER_RULE>
1

$$$$
Download

3D-SDF for HMDB0032447 (1,5-Octadien-3-one)

HMDB0032447
     RDKit          3D
1,5-Octadien-3-one
 21 20  0  0  0  0  0  0  0  0999 V2000
    3.6402   -1.1621   -0.4665 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2254    0.0123   -0.8689 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8362    0.3808   -0.7181 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4730    1.5135   -1.1144 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8682   -0.5534   -0.1122 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5011   -0.0037   -0.0421 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1859    0.1751    1.0656 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5466    0.7183    1.1694 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1499    1.0836   -0.1625 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6679   -1.4995   -0.5508 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9556   -1.8721   -0.0173 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9235    0.6988   -1.3112 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2701   -0.8313    0.8873 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8968   -1.4899   -0.7141 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9718    0.2711   -0.9793 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6955   -0.1074    1.9966 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2147    0.0250    1.7194 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5095    1.6667    1.7681 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4772    1.6331   -0.8151 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3887    0.1195   -0.6810 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1158    1.6172   -0.0529 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  3
  2  3  1  0
  3  4  2  0
  3  5  1  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  1  0
  1 10  1  0
  1 11  1  0
  2 12  1  0
  5 13  1  0
  5 14  1  0
  6 15  1  0
  7 16  1  0
  8 17  1  0
  8 18  1  0
  9 19  1  0
  9 20  1  0
  9 21  1  0
M  END
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PDB for HMDB0032447 (1,5-Octadien-3-one)

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       3.850   1.334   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       0.000  -5.335   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      -0.770  -4.001   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       1.540   0.000   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -0.770  -1.334   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       0.000  -2.667   0.000  0.00  0.00           C+0
HETATM    9  O   UNK     0       1.540  -2.667   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 HMDB0032447 (1,5-Octadien-3-one)

COMPND    HMDB0032447
HETATM    1  C1  UNL     1       3.640  -1.162  -0.466  1.00  0.00           C  
HETATM    2  C2  UNL     1       3.225   0.012  -0.869  1.00  0.00           C  
HETATM    3  C3  UNL     1       1.836   0.381  -0.718  1.00  0.00           C  
HETATM    4  O1  UNL     1       1.473   1.513  -1.114  1.00  0.00           O  
HETATM    5  C4  UNL     1       0.868  -0.553  -0.112  1.00  0.00           C  
HETATM    6  C5  UNL     1      -0.501  -0.004  -0.042  1.00  0.00           C  
HETATM    7  C6  UNL     1      -1.186   0.175   1.066  1.00  0.00           C  
HETATM    8  C7  UNL     1      -2.547   0.718   1.169  1.00  0.00           C  
HETATM    9  C8  UNL     1      -3.150   1.084  -0.162  1.00  0.00           C  
HETATM   10  H1  UNL     1       4.668  -1.500  -0.551  1.00  0.00           H  
HETATM   11  H2  UNL     1       2.956  -1.872  -0.017  1.00  0.00           H  
HETATM   12  H3  UNL     1       3.923   0.699  -1.311  1.00  0.00           H  
HETATM   13  H4  UNL     1       1.270  -0.831   0.887  1.00  0.00           H  
HETATM   14  H5  UNL     1       0.897  -1.490  -0.714  1.00  0.00           H  
HETATM   15  H6  UNL     1      -0.972   0.271  -0.979  1.00  0.00           H  
HETATM   16  H7  UNL     1      -0.696  -0.107   1.997  1.00  0.00           H  
HETATM   17  H8  UNL     1      -3.215   0.025   1.719  1.00  0.00           H  
HETATM   18  H9  UNL     1      -2.509   1.667   1.768  1.00  0.00           H  
HETATM   19  H10 UNL     1      -2.477   1.633  -0.815  1.00  0.00           H  
HETATM   20  H11 UNL     1      -3.389   0.120  -0.681  1.00  0.00           H  
HETATM   21  H12 UNL     1      -4.116   1.617  -0.053  1.00  0.00           H  
CONECT    1    2    2   10   11
CONECT    2    3   12
CONECT    3    4    4    5
CONECT    5    6   13   14
CONECT    6    7    7   15
CONECT    7    8   16
CONECT    8    9   17   18
CONECT    9   19   20   21
END
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SMILES for HMDB0032447 (1,5-Octadien-3-one)

CC\C=C\CC(=O)C=C
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INCHI for HMDB0032447 (1,5-Octadien-3-one)

InChI=1S/C8H12O/c1-3-5-6-7-8(9)4-2/h4-6H,2-3,7H2,1H3/b6-5+
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View in JSmolView Stereo Labels
SynonymsNot Available
Chemical FormulaC8H12O
Average Molecular Weight124.1803
Monoisotopic Molecular Weight124.088815006
IUPAC Name(5E)-octa-1,5-dien-3-one
Traditional Name(5E)-octa-1,5-dien-3-one
CAS Registry Number65213-86-7
SMILES
CC\C=C\CC(=O)C=C
InChI Identifier
InChI=1S/C8H12O/c1-3-5-6-7-8(9)4-2/h4-6H,2-3,7H2,1H3/b6-5+
InChI KeyVWYBQOFZVSNDAW-AATRIKPKSA-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 DescriptorsNot Available
Ontology
Physiological effect
Organoleptic effect
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
Water Solubility0.43 g/LALOGPS
logP1.97ALOGPS
logP2.53ChemAxon
logS-2.5ALOGPS
pKa (Strongest Acidic)16.8ChemAxon
pKa (Strongest Basic)-4.8ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count1ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area17.07 ŲChemAxon
Rotatable Bond Count4ChemAxon
Refractivity40.39 m³·mol⁻¹ChemAxon
Polarizability14.85 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]+128.3630932474
DeepCCS[M-H]-124.72530932474
DeepCCS[M-2H]-162.1930932474
DeepCCS[M+Na]+137.35930932474
AllCCS[M+H]+130.432859911
AllCCS[M+H-H2O]+126.032859911
AllCCS[M+NH4]+134.432859911
AllCCS[M+Na]+135.632859911
AllCCS[M-H]-130.932859911
AllCCS[M+Na-2H]-133.632859911
AllCCS[M+HCOO]-136.532859911

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. 5.06 minutes32390414
Predicted by Siyang on May 30, 202213.7535 minutes33406817
Predicted by Siyang using ReTip algorithm on June 8, 20225.31 minutes32390414
AjsUoB = Accucore 150 Amide HILIC with 10mM Ammonium Formate, 0.1% Formic Acid28.6 seconds40023050
Fem_Long = Waters ACQUITY UPLC HSS T3 C18 with Water:MeOH and 0.1% Formic Acid1825.7 seconds40023050
Fem_Lipids = Ascentis Express C18 with (60:40 water:ACN):(90:10 IPA:ACN) and 10mM NH4COOH + 0.1% Formic Acid438.0 seconds40023050
Life_Old = Waters ACQUITY UPLC BEH C18 with Water:(20:80 acetone:ACN) and 0.1% Formic Acid172.8 seconds40023050
Life_New = RP Waters ACQUITY UPLC HSS T3 C18 with Water:(30:70 MeOH:ACN) and 0.1% Formic Acid319.2 seconds40023050
RIKEN = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid192.1 seconds40023050
Eawag_XBridgeC18 = XBridge C18 3.5u 2.1x50 mm with Water:MeOH and 0.1% Formic Acid507.3 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 Acid511.4 seconds40023050
HILIC_BDD_2 = Merck SeQuant ZIC-HILIC with ACN(0.1% formic acid):water(16 mM ammonium formate)102.5 seconds40023050
UniToyama_Atlantis = RP Waters Atlantis T3 (2.1 x 150 mm, 5 um) with ACN:Water and 0.1% Formic Acid1224.6 seconds40023050
BDD_C18 = Hypersil Gold 1.9µm C18 with Water:ACN and 0.1% Formic Acid402.9 seconds40023050
UFZ_Phenomenex = Kinetex Core-Shell C18 2.6 um, 3.0 x 100 mm, Phenomenex with Water:MeOH and 0.1% Formic Acid1159.0 seconds40023050
SNU_RIKEN_POS = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid374.6 seconds40023050
RPMMFDA = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid336.8 seconds40023050
MTBLS87 = Merck SeQuant ZIC-pHILIC column with ACN:Water and :ammonium carbonate440.8 seconds40023050
KI_GIAR_zic_HILIC_pH2_7 = Merck SeQuant ZIC-HILIC with ACN:Water and 0.1% FA450.9 seconds40023050
Meister zic-pHILIC pH9.3 = Merck SeQuant ZIC-pHILIC column with ACN:Water 5mM NH4Ac pH9.3 and 5mM ammonium acetate in water27.4 seconds40023050

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
1,5-Octadien-3-oneCC\C=C\CC(=O)C=C1372.6Standard polar33892256
1,5-Octadien-3-oneCC\C=C\CC(=O)C=C971.3Standard non polar33892256
1,5-Octadien-3-oneCC\C=C\CC(=O)C=C993.6Semi standard non polar33892256

Derivatized

Derivative Name / StructureSMILESKovats RI ValueColumn TypeReference
1,5-Octadien-3-one,1TMS,isomer #1C=CC(=C/C=C/CC)O[Si](C)(C)C1256.6Semi standard non polar33892256
1,5-Octadien-3-one,1TMS,isomer #1C=CC(=C/C=C/CC)O[Si](C)(C)C1201.6Standard non polar33892256
1,5-Octadien-3-one,1TBDMS,isomer #1C=CC(=C/C=C/CC)O[Si](C)(C)C(C)(C)C1484.9Semi standard non polar33892256
1,5-Octadien-3-one,1TBDMS,isomer #1C=CC(=C/C=C/CC)O[Si](C)(C)C(C)(C)C1406.9Standard non polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted GC-MSPredicted GC-MS Spectrum - 1,5-Octadien-3-one GC-MS (Non-derivatized) - 70eV, Positivesplash10-0a4i-9100000000-fd5b616e2b15675a62362017-09-01Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 1,5-Octadien-3-one GC-MS (Non-derivatized) - 70eV, PositiveNot Available2021-10-12Wishart LabView Spectrum

MS/MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 1,5-Octadien-3-one 10V, Positive-QTOFsplash10-004i-1900000000-4f4431de884cc22cf16e2017-09-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 1,5-Octadien-3-one 20V, Positive-QTOFsplash10-0a6r-9300000000-f81044feeecf50a68a362017-09-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 1,5-Octadien-3-one 40V, Positive-QTOFsplash10-100c-9000000000-bc9389a7d3271ce43c612017-09-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 1,5-Octadien-3-one 10V, Negative-QTOFsplash10-00di-0900000000-556530826dd404dfb3342017-09-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 1,5-Octadien-3-one 20V, Negative-QTOFsplash10-00di-6900000000-07d7dd0605c18ce43be02017-09-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 1,5-Octadien-3-one 40V, Negative-QTOFsplash10-0gb9-9000000000-bb094081a57d73bc93082017-09-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 1,5-Octadien-3-one 10V, Positive-QTOFsplash10-066u-9000000000-a61347769fa530b3b68d2021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 1,5-Octadien-3-one 20V, Positive-QTOFsplash10-0arc-9000000000-b133b82dd3d53ae865852021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 1,5-Octadien-3-one 40V, Positive-QTOFsplash10-0673-9000000000-ec145271aab47da30ea62021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 1,5-Octadien-3-one 10V, Negative-QTOFsplash10-00di-0900000000-45d0b966563cb483850e2021-09-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 1,5-Octadien-3-one 20V, Negative-QTOFsplash10-00mp-9100000000-f81c03316bfdd4a5e1cb2021-09-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 1,5-Octadien-3-one 40V, Negative-QTOFsplash10-0gb9-9000000000-7e02488867af43216a252021-09-23Wishart LabView Spectrum

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 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 IDFDB029653
KNApSAcK IDNot Available
Chemspider ID4509690
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound5352874
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. (). EAFUS: Everything Added to Food in the United States.. .