Hmdb loader

Showing metabocard for trans, trans-3,5-Octadien-2-one (HMDB0032446)

Jump To Section:
IdentificationTaxonomyOntologyPhysical propertiesSpectraBiological propertiesConcentrationsLinksReferencesXML
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 IDHMDB0032446
Secondary Accession Numbers
  • HMDB32446
Metabolite Identification
Common Nametrans, trans-3,5-Octadien-2-one
Descriptiontrans, trans-3,5-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'. Thus, trans, trans-3,5-octadien-2-one is considered to be an oxygenated hydrocarbon. trans, trans-3,5-Octadien-2-one is a fruity, grassy, and green tasting compound. trans, trans-3,5-Octadien-2-one has been detected, but not quantified in, several different foods, such as blackberries (Rubus), corns (Zea mays), taco, tortilla, and tortilla chip. This could make trans, trans-3,5-octadien-2-one a potential biomarker for the consumption of these foods. Based on a literature review very few articles have been published on trans, trans-3,5-Octadien-2-one.
Structure
Data?1677000129
MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0032446 (trans, trans-3,5-Octadien-2-one)


  Mrv0541 05061306312D          

  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  2  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 HMDB0032446 (trans, trans-3,5-Octadien-2-one)

HMDB0032446
     RDKit          3D
trans, trans-3,5-Octadien-2-one
 21 20  0  0  0  0  0  0  0  0999 V2000
    3.3347   -0.1265   -0.4674 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8407    0.2401    0.9163 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3481    0.2479    0.9159 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6263   -0.0296   -0.1543 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8429   -0.0034   -0.0844 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5794   -0.2795   -1.1495 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0243   -0.2521   -1.0746 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6940    0.0845    0.1916 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6916   -0.5165   -2.0937 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9657    0.6247   -1.1949 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9717   -1.1153   -0.7699 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4539   -0.1184   -0.4247 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2723    1.2049    1.2142 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1582   -0.5251    1.6558 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7978    0.4877    1.8164 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1386   -0.2736   -1.0716 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3634    0.2399    0.8301 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0346   -0.5203   -2.0539 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7591    0.3779   -0.0255 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2576    0.9847    0.6933 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6611   -0.7321    0.9420 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  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
  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
Download

3D SDF for HMDB0032446 (trans, trans-3,5-Octadien-2-one)


  Mrv0541 05061306312D          

  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  2  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>
HMDB0032446

> <DATABASE_NAME>
hmdb

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

> <INCHI_IDENTIFIER>
InChI=1S/C8H12O/c1-3-4-5-6-7-8(2)9/h4-7H,3H2,1-2H3/b5-4+,7-6+

> <INCHI_KEY>
LWRKMRFJEUFXIB-YTXTXJHMSA-N

> <FORMULA>
C8H12O

> <MOLECULAR_WEIGHT>
124.1803

> <EXACT_MASS>
124.088815006

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_AVERAGE_POLARIZABILITY>
15.23105244537166

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(3E,5E)-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>
41.43560000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
7.69e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(3E,5E)-octa-3,5-dien-2-one

> <JCHEM_VEBER_RULE>
1

$$$$
Download

3D-SDF for HMDB0032446 (trans, trans-3,5-Octadien-2-one)

HMDB0032446
     RDKit          3D
trans, trans-3,5-Octadien-2-one
 21 20  0  0  0  0  0  0  0  0999 V2000
    3.3347   -0.1265   -0.4674 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8407    0.2401    0.9163 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3481    0.2479    0.9159 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6263   -0.0296   -0.1543 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8429   -0.0034   -0.0844 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5794   -0.2795   -1.1495 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0243   -0.2521   -1.0746 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6940    0.0845    0.1916 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6916   -0.5165   -2.0937 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9657    0.6247   -1.1949 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9717   -1.1153   -0.7699 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4539   -0.1184   -0.4247 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2723    1.2049    1.2142 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1582   -0.5251    1.6558 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7978    0.4877    1.8164 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1386   -0.2736   -1.0716 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3634    0.2399    0.8301 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0346   -0.5203   -2.0539 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7591    0.3779   -0.0255 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2576    0.9847    0.6933 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6611   -0.7321    0.9420 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  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
  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
Download

PDB for HMDB0032446 (trans, trans-3,5-Octadien-2-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       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
Download

3D PDB for HMDB0032446 (trans, trans-3,5-Octadien-2-one)

COMPND    HMDB0032446
HETATM    1  C1  UNL     1       3.335  -0.126  -0.467  1.00  0.00           C  
HETATM    2  C2  UNL     1       2.841   0.240   0.916  1.00  0.00           C  
HETATM    3  C3  UNL     1       1.348   0.248   0.916  1.00  0.00           C  
HETATM    4  C4  UNL     1       0.626  -0.030  -0.154  1.00  0.00           C  
HETATM    5  C5  UNL     1      -0.843  -0.003  -0.084  1.00  0.00           C  
HETATM    6  C6  UNL     1      -1.579  -0.280  -1.149  1.00  0.00           C  
HETATM    7  C7  UNL     1      -3.024  -0.252  -1.075  1.00  0.00           C  
HETATM    8  C8  UNL     1      -3.694   0.084   0.192  1.00  0.00           C  
HETATM    9  O1  UNL     1      -3.692  -0.517  -2.094  1.00  0.00           O  
HETATM   10  H1  UNL     1       2.966   0.625  -1.195  1.00  0.00           H  
HETATM   11  H2  UNL     1       2.972  -1.115  -0.770  1.00  0.00           H  
HETATM   12  H3  UNL     1       4.454  -0.118  -0.425  1.00  0.00           H  
HETATM   13  H4  UNL     1       3.272   1.205   1.214  1.00  0.00           H  
HETATM   14  H5  UNL     1       3.158  -0.525   1.656  1.00  0.00           H  
HETATM   15  H6  UNL     1       0.798   0.488   1.816  1.00  0.00           H  
HETATM   16  H7  UNL     1       1.139  -0.274  -1.072  1.00  0.00           H  
HETATM   17  H8  UNL     1      -1.363   0.240   0.830  1.00  0.00           H  
HETATM   18  H9  UNL     1      -1.035  -0.520  -2.054  1.00  0.00           H  
HETATM   19  H10 UNL     1      -4.759   0.378  -0.026  1.00  0.00           H  
HETATM   20  H11 UNL     1      -3.258   0.985   0.693  1.00  0.00           H  
HETATM   21  H12 UNL     1      -3.661  -0.732   0.942  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
Download

SMILES for HMDB0032446 (trans, trans-3,5-Octadien-2-one)

CC\C=C\C=C\C(C)=O
Download

INCHI for HMDB0032446 (trans, trans-3,5-Octadien-2-one)

InChI=1S/C8H12O/c1-3-4-5-6-7-8(2)9/h4-7H,3H2,1-2H3/b5-4+,7-6+
Download
View in JSmolView Stereo Labels
Synonyms
ValueSource
(e)-3,(e)-5-Octadien-2-oneHMDB
(e,e)-3,5-Octadien-2-oneHMDB
(e,e)-Octa-3,5-dien-2-oneHMDB
3,5-(e,e)-Octadien-2-oneHMDB
3,5-Octadien-2-one (e,e)HMDB
Octa-3(e),5(e)-dien-2-oneHMDB
trans,trans-3,5-Octadien-2-oneHMDB
trans-3,trans-5-Octadien-2-oneHMDB
Chemical FormulaC8H12O
Average Molecular Weight124.1803
Monoisotopic Molecular Weight124.088815006
IUPAC Name(3E,5E)-octa-3,5-dien-2-one
Traditional Name(3E,5E)-octa-3,5-dien-2-one
CAS Registry Number30086-02-3
SMILES
CC\C=C\C=C\C(C)=O
InChI Identifier
InChI=1S/C8H12O/c1-3-4-5-6-7-8(2)9/h4-7H,3H2,1-2H3/b5-4+,7-6+
InChI KeyLWRKMRFJEUFXIB-YTXTXJHMSA-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 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 Solubility0.77 g/LALOGPS
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
DeepCCS[M+H]+133.04730932474
DeepCCS[M-H]-130.04530932474
DeepCCS[M-2H]-166.96330932474
DeepCCS[M+Na]+141.88130932474
AllCCS[M+H]+129.132859911
AllCCS[M+H-H2O]+124.732859911
AllCCS[M+NH4]+133.232859911
AllCCS[M+Na]+134.432859911
AllCCS[M-H]-131.432859911
AllCCS[M+Na-2H]-134.032859911
AllCCS[M+HCOO]-137.032859911

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. 5.25 minutes32390414
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

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
trans, trans-3,5-Octadien-2-oneCC\C=C\C=C\C(C)=O1550.2Standard polar33892256
trans, trans-3,5-Octadien-2-oneCC\C=C\C=C\C(C)=O1049.5Standard non polar33892256
trans, trans-3,5-Octadien-2-oneCC\C=C\C=C\C(C)=O1091.9Semi standard non polar33892256

Derivatized

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

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted GC-MSPredicted GC-MS Spectrum - trans, trans-3,5-Octadien-2-one GC-MS (Non-derivatized) - 70eV, Positivesplash10-0536-9200000000-221988a008e54a9d9b8f2017-09-01Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - trans, trans-3,5-Octadien-2-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 - trans, trans-3,5-Octadien-2-one 10V, Positive-QTOFsplash10-056r-2900000000-f5ad537c95e275cb54782016-06-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - trans, trans-3,5-Octadien-2-one 20V, Positive-QTOFsplash10-0ar0-8900000000-337cfbe0cf87ff8f6f382016-06-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - trans, trans-3,5-Octadien-2-one 40V, Positive-QTOFsplash10-1003-9000000000-6d8e022b6c4961b7df2c2016-06-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - trans, trans-3,5-Octadien-2-one 10V, Negative-QTOFsplash10-00di-1900000000-857bb73c363c5cde52392016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - trans, trans-3,5-Octadien-2-one 20V, Negative-QTOFsplash10-00di-5900000000-9199db3c78cada57df142016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - trans, trans-3,5-Octadien-2-one 40V, Negative-QTOFsplash10-0a4i-9300000000-64dc3f0a6cc6fb3395412016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - trans, trans-3,5-Octadien-2-one 10V, Positive-QTOFsplash10-00o0-9100000000-007763585dc2c8493b9b2021-09-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - trans, trans-3,5-Octadien-2-one 20V, Positive-QTOFsplash10-0v00-9000000000-abb2e331bae7f61b99282021-09-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - trans, trans-3,5-Octadien-2-one 40V, Positive-QTOFsplash10-0fr6-9000000000-4569c4050a3f6cc34a392021-09-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - trans, trans-3,5-Octadien-2-one 10V, Negative-QTOFsplash10-00di-0900000000-00801aeda489de5196522021-09-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - trans, trans-3,5-Octadien-2-one 20V, Negative-QTOFsplash10-0a4i-4900000000-0c2d07318c3d6d5211e62021-09-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - trans, trans-3,5-Octadien-2-one 40V, Negative-QTOFsplash10-07vi-9000000000-98cadffd393663e8826c2021-09-24Wishart 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 IDFDB009955
KNApSAcK IDC00052668
Chemspider ID4509692
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound5352876
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.. .