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Showing metabocard for 3,5-octadien-2-one (HMDB0303856)

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Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2021-09-24 05:10:12 UTC
Update Date2021-09-24 05:10:12 UTC
HMDB IDHMDB0303856
Secondary Accession NumbersNone
Metabolite Identification
Common Name3,5-octadien-2-one
Description3,5-Octadien-2-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'. An enone, also called an α, β-unsaturated carbonyl, is a type of organic compound consisting of an alkene conjugated to a ketone. 3,5-octadien-2-one exists in multiple cis or trans isomers. The trans-trans or (3E, 5E) form is most biologically relevant. 3,5-octadien-2-one is a clear, yellowy Liquid that is weakly water soluble (1.6 g/L). 3,5-octadien-2-one has a fruity, green, grassy odor. 3,5-octadien-2-one has been detected, but not quantified in, asparagus, oysters and cauliflowers. This could make 3,5-octadien-2-one a potential biomarker for the consumption of these foods.
Structure
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MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0303856 (3,5-octadien-2-one)


  Mrv1652303202019002D          

  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
    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
    0.0000   -1.4289    0.0000 O   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
  1  2  1  0  0  0  0
  3  2  1  4  0  0  0
  3  4  2  0  0  0  0
  5  4  1  4  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  7  9  1  0  0  0  0
M  END
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3D MOL for HMDB0303856 (3,5-octadien-2-one)

HMDB0303856
     RDKit          3D
3,5-octadien-2-one
 21 20  0  0  0  0  0  0  0  0999 V2000
    3.7169    0.0235    0.0922 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6367   -0.9321   -0.4303 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5355   -0.0737   -0.9426 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3064   -0.1648   -0.4186 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7491    0.6808   -0.9335 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9897    0.7184   -0.5399 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5583   -0.0863    0.4990 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0184    0.0857    0.8289 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9420   -0.9242    1.1591 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3436    0.5316    1.0052 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6502   -0.5452    0.2585 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8884    0.7561   -0.7405 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2632   -1.5998    0.3567 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0837   -1.4889   -1.2895 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7704    0.6083   -1.7369 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1168   -0.8534    0.3668 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4062    1.3579   -1.7602 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6205    1.4594   -1.0937 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5159    0.3175   -0.1304 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0958    0.9546    1.5319 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4159   -0.8254    1.2906 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  3
  4  5  1  0
  5  6  2  3
  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
  4 16  1  0
  5 17  1  0
  6 18  1  0
  8 19  1  0
  8 20  1  0
  8 21  1  0
M  END
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3D SDF for HMDB0303856 (3,5-octadien-2-one)


  Mrv1652303202019002D          

  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
    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
    0.0000   -1.4289    0.0000 O   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
  1  2  1  0  0  0  0
  3  2  1  4  0  0  0
  3  4  2  0  0  0  0
  5  4  1  4  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  7  9  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0303856

> <DATABASE_NAME>
hmdb

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

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

> <INCHI_KEY>
LWRKMRFJEUFXIB-UHFFFAOYSA-N

> <FORMULA>
C8H12O

> <MOLECULAR_WEIGHT>
124.183

> <EXACT_MASS>
124.088815006

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_ATOM_COUNT>
21

> <JCHEM_AVERAGE_POLARIZABILITY>
15.232265132746576

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
octa-3,5-dien-2-one

> <ALOGPS_LOGP>
1.90

> <JCHEM_LOGP>
2.220992148333333

> <ALOGPS_LOGS>
-2.21

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
19.729400336890638

> <JCHEM_PKA_STRONGEST_BASIC>
-4.498711819515342

> <JCHEM_POLAR_SURFACE_AREA>
17.07

> <JCHEM_REFRACTIVITY>
41.4356

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
7.69e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
octa-3,5-dien-2-one

> <JCHEM_VEBER_RULE>
1

$$$$
Download

3D-SDF for HMDB0303856 (3,5-octadien-2-one)

HMDB0303856
     RDKit          3D
3,5-octadien-2-one
 21 20  0  0  0  0  0  0  0  0999 V2000
    3.7169    0.0235    0.0922 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6367   -0.9321   -0.4303 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5355   -0.0737   -0.9426 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3064   -0.1648   -0.4186 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7491    0.6808   -0.9335 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9897    0.7184   -0.5399 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5583   -0.0863    0.4990 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0184    0.0857    0.8289 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9420   -0.9242    1.1591 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3436    0.5316    1.0052 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6502   -0.5452    0.2585 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8884    0.7561   -0.7405 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2632   -1.5998    0.3567 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0837   -1.4889   -1.2895 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7704    0.6083   -1.7369 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1168   -0.8534    0.3668 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4062    1.3579   -1.7602 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6205    1.4594   -1.0937 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5159    0.3175   -0.1304 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0958    0.9546    1.5319 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4159   -0.8254    1.2906 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  3
  4  5  1  0
  5  6  2  3
  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
  4 16  1  0
  5 17  1  0
  6 18  1  0
  8 19  1  0
  8 20  1  0
  8 21  1  0
M  END
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PDB for HMDB0303856 (3,5-octadien-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       4.620   2.667   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       3.850   1.334   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       2.310   1.334   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  O   UNK     0       0.000  -2.667   0.000  0.00  0.00           O+0
HETATM    9  C   UNK     0      -2.310  -1.334   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4                                                       
CONECT    4    3    5                                                       
CONECT    5    4    6                                                       
CONECT    6    5    7                                                       
CONECT    7    6    8    9                                                  
CONECT    8    7                                                            
CONECT    9    7                                                            
MASTER        0    0    0    0    0    0    0    0    9    0   16    0
END
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3D PDB for HMDB0303856 (3,5-octadien-2-one)

COMPND    HMDB0303856
HETATM    1  C1  UNL     1       3.717   0.023   0.092  1.00  0.00           C  
HETATM    2  C2  UNL     1       2.637  -0.932  -0.430  1.00  0.00           C  
HETATM    3  C3  UNL     1       1.536  -0.074  -0.943  1.00  0.00           C  
HETATM    4  C4  UNL     1       0.306  -0.165  -0.419  1.00  0.00           C  
HETATM    5  C5  UNL     1      -0.749   0.681  -0.933  1.00  0.00           C  
HETATM    6  C6  UNL     1      -1.990   0.718  -0.540  1.00  0.00           C  
HETATM    7  C7  UNL     1      -2.558  -0.086   0.499  1.00  0.00           C  
HETATM    8  C8  UNL     1      -4.018   0.086   0.829  1.00  0.00           C  
HETATM    9  O1  UNL     1      -1.942  -0.924   1.159  1.00  0.00           O  
HETATM   10  H1  UNL     1       3.344   0.532   1.005  1.00  0.00           H  
HETATM   11  H2  UNL     1       4.650  -0.545   0.259  1.00  0.00           H  
HETATM   12  H3  UNL     1       3.888   0.756  -0.740  1.00  0.00           H  
HETATM   13  H4  UNL     1       2.263  -1.600   0.357  1.00  0.00           H  
HETATM   14  H5  UNL     1       3.084  -1.489  -1.289  1.00  0.00           H  
HETATM   15  H6  UNL     1       1.770   0.608  -1.737  1.00  0.00           H  
HETATM   16  H7  UNL     1       0.117  -0.853   0.367  1.00  0.00           H  
HETATM   17  H8  UNL     1      -0.406   1.358  -1.760  1.00  0.00           H  
HETATM   18  H9  UNL     1      -2.621   1.459  -1.094  1.00  0.00           H  
HETATM   19  H10 UNL     1      -4.516   0.317  -0.130  1.00  0.00           H  
HETATM   20  H11 UNL     1      -4.096   0.955   1.532  1.00  0.00           H  
HETATM   21  H12 UNL     1      -4.416  -0.825   1.291  1.00  0.00           H  
CONECT    1    2   10   11   12
CONECT    2    3   13   14
CONECT    3    4    4   15
CONECT    4    5   16
CONECT    5    6    6   17
CONECT    6    7   18
CONECT    7    8    9    9
CONECT    8   19   20   21
END
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SMILES for HMDB0303856 (3,5-octadien-2-one)

CCC=CC=CC(C)=O
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INCHI for HMDB0303856 (3,5-octadien-2-one)

InChI=1S/C8H12O/c1-3-4-5-6-7-8(2)9/h4-7H,3H2,1-2H3
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View in JSmolView Stereo Labels
SynonymsNot Available
Chemical FormulaC8H12O
Average Molecular Weight124.183
Monoisotopic Molecular Weight124.088815006
IUPAC Nameocta-3,5-dien-2-one
Traditional Nameocta-3,5-dien-2-one
CAS Registry NumberNot Available
SMILES
CCC=CC=CC(C)=O
InChI Identifier
InChI=1S/C8H12O/c1-3-4-5-6-7-8(2)9/h4-7H,3H2,1-2H3
InChI KeyLWRKMRFJEUFXIB-UHFFFAOYSA-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
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
logP1.9ALOGPS
logP2.22ChemAxon
logS-2.2ALOGPS
pKa (Strongest Acidic)19.73ChemAxon
pKa (Strongest Basic)-4.5ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count1ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area17.07 ŲChemAxon
Rotatable Bond Count3ChemAxon
Refractivity41.44 m³·mol⁻¹ChemAxon
Polarizability15.23 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]+129.1132859911
AllCCS[M+H-H2O]+124.74432859911
AllCCS[M+Na]+134.35832859911
AllCCS[M+NH4]+133.18332859911
AllCCS[M-H]-131.35632859911
AllCCS[M+Na-2H]-134.01432859911
AllCCS[M+HCOO]-136.98732859911
DeepCCS[M+H]+130.04230932474
DeepCCS[M-H]-127.96130932474
DeepCCS[M-2H]-163.95530932474
DeepCCS[M+Na]+138.59130932474

Predicted Retention Times

Underivatized

Chromatographic MethodRetention TimeReference
Predicted by Siyang on May 30, 202215.2431 minutes33406817
Predicted by Siyang using ReTip algorithm on June 8, 20224.31 minutes32390414
Fem_Long = Waters ACQUITY UPLC HSS T3 C18 with Water:MeOH and 0.1% Formic Acid1886.3 seconds40023050
Fem_Lipids = Ascentis Express C18 with (60:40 water:ACN):(90:10 IPA:ACN) and 10mM NH4COOH + 0.1% Formic Acid507.7 seconds40023050
Life_Old = Waters ACQUITY UPLC BEH C18 with Water:(20:80 acetone:ACN) and 0.1% Formic Acid196.4 seconds40023050
Life_New = RP Waters ACQUITY UPLC HSS T3 C18 with Water:(30:70 MeOH:ACN) and 0.1% Formic Acid371.6 seconds40023050
RIKEN = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid218.2 seconds40023050
Eawag_XBridgeC18 = XBridge C18 3.5u 2.1x50 mm with Water:MeOH and 0.1% Formic Acid568.6 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 Acid482.8 seconds40023050
HILIC_BDD_2 = Merck SeQuant ZIC-HILIC with ACN(0.1% formic acid):water(16 mM ammonium formate)99.0 seconds40023050
UniToyama_Atlantis = RP Waters Atlantis T3 (2.1 x 150 mm, 5 um) with ACN:Water and 0.1% Formic Acid1303.7 seconds40023050
BDD_C18 = Hypersil Gold 1.9µm C18 with Water:ACN and 0.1% Formic Acid453.0 seconds40023050
UFZ_Phenomenex = Kinetex Core-Shell C18 2.6 um, 3.0 x 100 mm, Phenomenex with Water:MeOH and 0.1% Formic Acid1181.4 seconds40023050
SNU_RIKEN_POS = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid466.2 seconds40023050
RPMMFDA = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid371.1 seconds40023050
MTBLS87 = Merck SeQuant ZIC-pHILIC column with ACN:Water and :ammonium carbonate381.1 seconds40023050
KI_GIAR_zic_HILIC_pH2_7 = Merck SeQuant ZIC-HILIC with ACN:Water and 0.1% FA491.4 seconds40023050
Meister zic-pHILIC pH9.3 = Merck SeQuant ZIC-pHILIC column with ACN:Water 5mM NH4Ac pH9.3 and 5mM ammonium acetate in water51.0 seconds40023050

Predicted Kovats Retention Indices

Derivatized

Derivative Name / StructureSMILESKovats RI ValueColumn TypeReference
3,5-octadien-2-one,1TMS,isomer #1C=C(C=CC=CCC)O[Si](C)(C)C1252.9Semi standard non polar33892256
3,5-octadien-2-one,1TMS,isomer #1C=C(C=CC=CCC)O[Si](C)(C)C1208.9Standard non polar33892256
3,5-octadien-2-one,1TMS,isomer #1C=C(C=CC=CCC)O[Si](C)(C)C1351.2Standard polar33892256
3,5-octadien-2-one,1TBDMS,isomer #1C=C(C=CC=CCC)O[Si](C)(C)C(C)(C)C1483.4Semi standard non polar33892256
3,5-octadien-2-one,1TBDMS,isomer #1C=C(C=CC=CCC)O[Si](C)(C)C(C)(C)C1407.6Standard non polar33892256
3,5-octadien-2-one,1TBDMS,isomer #1C=C(C=CC=CCC)O[Si](C)(C)C(C)(C)C1524.4Standard polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted GC-MSPredicted GC-MS Spectrum - 3,5-octadien-2-one GC-MS (1 TMS) - 70eV, PositiveNot Available2020-06-30Wishart LabView Spectrum

MS/MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 3,5-octadien-2-one 10V, Positive-QTOFsplash10-056r-1900000000-93cd8bd580bf39f872df2019-02-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 3,5-octadien-2-one 20V, Positive-QTOFsplash10-0ar0-8900000000-4d7e90fb4da88f96990a2019-02-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 3,5-octadien-2-one 40V, Positive-QTOFsplash10-0uy3-9000000000-e7cedbc751e79011aa122019-02-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 3,5-octadien-2-one 10V, Negative-QTOFsplash10-00di-0900000000-2b948eeb56dd05a012792019-02-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 3,5-octadien-2-one 20V, Negative-QTOFsplash10-00di-3900000000-668c87d3378133f755fa2019-02-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 3,5-octadien-2-one 40V, Negative-QTOFsplash10-0a4i-9400000000-65f977b67feb25233b2a2019-02-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 3,5-octadien-2-one 10V, Positive-QTOFsplash10-00o0-9100000000-007763585dc2c8493b9b2021-10-21Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 3,5-octadien-2-one 20V, Positive-QTOFsplash10-0v00-9000000000-abb2e331bae7f61b99282021-10-21Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 3,5-octadien-2-one 40V, Positive-QTOFsplash10-0fr6-9000000000-4569c4050a3f6cc34a392021-10-21Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 3,5-octadien-2-one 10V, Negative-QTOFsplash10-00di-0900000000-00801aeda489de5196522021-10-21Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 3,5-octadien-2-one 20V, Negative-QTOFsplash10-0a4i-4900000000-0c2d07318c3d6d5211e62021-10-21Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 3,5-octadien-2-one 40V, Negative-QTOFsplash10-07vi-9000000000-98cadffd393663e8826c2021-10-21Wishart 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 IDFDB029673
KNApSAcK IDNot Available
Chemspider ID23254193
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound181575
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