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Showing metabocard for Octa-trans-3-cis-5-dien-2-one (HMDB0302432)

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Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2021-09-23 17:44:12 UTC
Update Date2021-09-23 17:44:12 UTC
HMDB IDHMDB0302432
Secondary Accession NumbersNone
Metabolite Identification
Common NameOcta-trans-3-cis-5-dien-2-one
DescriptionOcta-trans-3-cis-5-dien-2-one, also known as (e,z)-3,5-octadien-2-one, is a member of the class of compounds known as enones. Enones are compounds containing the enone functional group, with the structure RC(=O)CR'. Octa-trans-3-cis-5-dien-2-one is practically insoluble (in water) and an extremely weak acidic compound (based on its pKa). Octa-trans-3-cis-5-dien-2-one can be found in tea, which makes octa-trans-3-cis-5-dien-2-one a potential biomarker for the consumption of this food product.
Structure
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MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0302432 (Octa-trans-3-cis-5-dien-2-one)


  Mrv1533007301516532D          

 13 12  0  0  0  0            999 V2000
    3.3000    0.0000    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    0.0000    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
    2.4750    1.4289    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8250    1.4289    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2375   -0.7145    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4125    0.7145    0.0000 H   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
 10  4  1  0  0  0  0
 11  5  1  0  0  0  0
 12  6  1  0  0  0  0
 13  7  1  0  0  0  0
M  END
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3D MOL for HMDB0302432 (Octa-trans-3-cis-5-dien-2-one)

HMDB0302432
     RDKit          3D
Octa-trans-3-cis-5-dien-2-one
 21 20  0  0  0  0  0  0  0  0999 V2000
   -3.4727   -0.0450    0.4588 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3569   -0.8528   -0.2174 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7824    0.0420   -1.2389 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5228    0.3719   -1.1822 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3913   -0.0769   -0.1721 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6690    0.3415   -0.2330 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6368   -0.0780    0.7581 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0359    0.3730    0.7015 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2761   -0.8508    1.6973 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4483   -0.2985    0.0177 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2834    1.0477    0.3543 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4578   -0.2479    1.5580 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6454   -1.2190    0.5216 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8569   -1.7413   -0.6678 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4341    0.4334   -2.0596 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1301    1.0450   -1.9673 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1910   -0.7210    0.6532 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9841    0.9942   -1.0218 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1604    1.3598    1.2155 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6926   -0.4058    1.1654 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3535    0.5285   -0.3415 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
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3D SDF for HMDB0302432 (Octa-trans-3-cis-5-dien-2-one)


  Mrv1533007301516532D          

 13 12  0  0  0  0            999 V2000
    3.3000    0.0000    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    0.0000    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
    2.4750    1.4289    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8250    1.4289    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2375   -0.7145    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4125    0.7145    0.0000 H   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
 10  4  1  0  0  0  0
 11  5  1  0  0  0  0
 12  6  1  0  0  0  0
 13  7  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0302432

> <DATABASE_NAME>
hmdb

> <SMILES>
[H]\C(CC)=C(/[H])\C(\[H])=C(/[H])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-SCFJQAPRSA-N

> <FORMULA>
C8H12O

> <MOLECULAR_WEIGHT>
124.183

> <EXACT_MASS>
124.088815006

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_ATOM_COUNT>
21

> <JCHEM_AVERAGE_POLARIZABILITY>
15.051387677833347

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

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

> <JCHEM_VEBER_RULE>
1

$$$$
Download

3D-SDF for HMDB0302432 (Octa-trans-3-cis-5-dien-2-one)

HMDB0302432
     RDKit          3D
Octa-trans-3-cis-5-dien-2-one
 21 20  0  0  0  0  0  0  0  0999 V2000
   -3.4727   -0.0450    0.4588 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3569   -0.8528   -0.2174 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7824    0.0420   -1.2389 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5228    0.3719   -1.1822 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3913   -0.0769   -0.1721 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6690    0.3415   -0.2330 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6368   -0.0780    0.7581 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0359    0.3730    0.7015 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2761   -0.8508    1.6973 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4483   -0.2985    0.0177 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2834    1.0477    0.3543 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4578   -0.2479    1.5580 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6454   -1.2190    0.5216 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8569   -1.7413   -0.6678 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4341    0.4334   -2.0596 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1301    1.0450   -1.9673 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1910   -0.7210    0.6532 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9841    0.9942   -1.0218 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1604    1.3598    1.2155 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6926   -0.4058    1.1654 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3535    0.5285   -0.3415 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
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PDB for HMDB0302432 (Octa-trans-3-cis-5-dien-2-one)

HEADER    PROTEIN                                 30-JUL-15   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   30-JUL-15         0                                  
HETATM    1  C   UNK     0       6.160   0.000   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   0.000   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
HETATM   10  H   UNK     0       4.620   2.667   0.000  0.00  0.00           H+0
HETATM   11  H   UNK     0       1.540   2.667   0.000  0.00  0.00           H+0
HETATM   12  H   UNK     0       2.310  -1.334   0.000  0.00  0.00           H+0
HETATM   13  H   UNK     0      -0.770   1.334   0.000  0.00  0.00           H+0
CONECT    1    3                                                            
CONECT    2    8                                                            
CONECT    3    1    4                                                       
CONECT    4    3    5   10                                                  
CONECT    5    4    6   11                                                  
CONECT    6    5    7   12                                                  
CONECT    7    6    8   13                                                  
CONECT    8    2    7    9                                                  
CONECT    9    8                                                            
CONECT   10    4                                                            
CONECT   11    5                                                            
CONECT   12    6                                                            
CONECT   13    7                                                            
MASTER        0    0    0    0    0    0    0    0   13    0   24    0
END
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3D PDB for HMDB0302432 (Octa-trans-3-cis-5-dien-2-one)

COMPND    HMDB0302432
HETATM    1  C1  UNL     1      -3.473  -0.045   0.459  1.00  0.00           C  
HETATM    2  C2  UNL     1      -2.357  -0.853  -0.217  1.00  0.00           C  
HETATM    3  C3  UNL     1      -1.782   0.042  -1.239  1.00  0.00           C  
HETATM    4  C4  UNL     1      -0.523   0.372  -1.182  1.00  0.00           C  
HETATM    5  C5  UNL     1       0.391  -0.077  -0.172  1.00  0.00           C  
HETATM    6  C6  UNL     1       1.669   0.342  -0.233  1.00  0.00           C  
HETATM    7  C7  UNL     1       2.637  -0.078   0.758  1.00  0.00           C  
HETATM    8  C8  UNL     1       4.036   0.373   0.702  1.00  0.00           C  
HETATM    9  O1  UNL     1       2.276  -0.851   1.697  1.00  0.00           O  
HETATM   10  H1  UNL     1      -4.448  -0.298   0.018  1.00  0.00           H  
HETATM   11  H2  UNL     1      -3.283   1.048   0.354  1.00  0.00           H  
HETATM   12  H3  UNL     1      -3.458  -0.248   1.558  1.00  0.00           H  
HETATM   13  H4  UNL     1      -1.645  -1.219   0.522  1.00  0.00           H  
HETATM   14  H5  UNL     1      -2.857  -1.741  -0.668  1.00  0.00           H  
HETATM   15  H6  UNL     1      -2.434   0.433  -2.060  1.00  0.00           H  
HETATM   16  H7  UNL     1      -0.130   1.045  -1.967  1.00  0.00           H  
HETATM   17  H8  UNL     1       0.191  -0.721   0.653  1.00  0.00           H  
HETATM   18  H9  UNL     1       1.984   0.994  -1.022  1.00  0.00           H  
HETATM   19  H10 UNL     1       4.160   1.360   1.216  1.00  0.00           H  
HETATM   20  H11 UNL     1       4.693  -0.406   1.165  1.00  0.00           H  
HETATM   21  H12 UNL     1       4.354   0.528  -0.341  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 HMDB0302432 (Octa-trans-3-cis-5-dien-2-one)

[H]\C(CC)=C(/[H])\C(\[H])=C(/[H])C(C)=O
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INCHI for HMDB0302432 (Octa-trans-3-cis-5-dien-2-one)

InChI=1S/C8H12O/c1-3-4-5-6-7-8(2)9/h4-7H,3H2,1-2H3/b5-4-,7-6+
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View in JSmolView Stereo Labels
Synonyms
ValueSource
(e,Z)-3,5-Octadien-2-oneMeSH
Chemical FormulaC8H12O
Average Molecular Weight124.183
Monoisotopic Molecular Weight124.088815006
IUPAC Name(3E,5Z)-octa-3,5-dien-2-one
Traditional Name(3E,5Z)-octa-3,5-dien-2-one
CAS Registry NumberNot Available
SMILES
[H]\C(CC)=C(/[H])\C(\[H])=C(/[H])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-SCFJQAPRSA-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 effectNot Available
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
Polarizability15.05 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]+142.37130932474
DeepCCS[M-H]-139.97630932474
DeepCCS[M-2H]-173.18230932474
DeepCCS[M+Na]+148.41430932474

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
Octa-trans-3-cis-5-dien-2-one,1TMS,isomer #1C=C(/C=C/C=C\CC)O[Si](C)(C)C1252.9Semi standard non polar33892256
Octa-trans-3-cis-5-dien-2-one,1TMS,isomer #1C=C(/C=C/C=C\CC)O[Si](C)(C)C1208.9Standard non polar33892256
Octa-trans-3-cis-5-dien-2-one,1TMS,isomer #1C=C(/C=C/C=C\CC)O[Si](C)(C)C1351.2Standard polar33892256
Octa-trans-3-cis-5-dien-2-one,1TBDMS,isomer #1C=C(/C=C/C=C\CC)O[Si](C)(C)C(C)(C)C1483.4Semi standard non polar33892256
Octa-trans-3-cis-5-dien-2-one,1TBDMS,isomer #1C=C(/C=C/C=C\CC)O[Si](C)(C)C(C)(C)C1407.6Standard non polar33892256
Octa-trans-3-cis-5-dien-2-one,1TBDMS,isomer #1C=C(/C=C/C=C\CC)O[Si](C)(C)C(C)(C)C1524.4Standard polar33892256
Spectra

MS/MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Octa-trans-3-cis-5-dien-2-one 10V, Positive-QTOFsplash10-056r-2900000000-f5ad537c95e275cb54782016-08-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Octa-trans-3-cis-5-dien-2-one 20V, Positive-QTOFsplash10-0ar0-8900000000-337cfbe0cf87ff8f6f382016-08-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Octa-trans-3-cis-5-dien-2-one 40V, Positive-QTOFsplash10-1003-9000000000-6d8e022b6c4961b7df2c2016-08-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Octa-trans-3-cis-5-dien-2-one 10V, Negative-QTOFsplash10-00di-1900000000-857bb73c363c5cde52392016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Octa-trans-3-cis-5-dien-2-one 20V, Negative-QTOFsplash10-00di-5900000000-9199db3c78cada57df142016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Octa-trans-3-cis-5-dien-2-one 40V, Negative-QTOFsplash10-0a4i-9300000000-64dc3f0a6cc6fb3395412016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Octa-trans-3-cis-5-dien-2-one 10V, Positive-QTOFsplash10-069r-9100000000-bd59f2cd14d3910f6f542021-10-21Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Octa-trans-3-cis-5-dien-2-one 20V, Positive-QTOFsplash10-00or-9000000000-8ac2f4c491304023a8452021-10-21Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Octa-trans-3-cis-5-dien-2-one 40V, Positive-QTOFsplash10-00mo-9000000000-24c85c795811719eeb9f2021-10-21Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Octa-trans-3-cis-5-dien-2-one 10V, Negative-QTOFsplash10-00di-2900000000-8c83ca776375dcc55eca2021-10-21Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Octa-trans-3-cis-5-dien-2-one 20V, Negative-QTOFsplash10-0a4i-3900000000-fc951095c7ab19d0b33a2021-10-21Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Octa-trans-3-cis-5-dien-2-one 40V, Negative-QTOFsplash10-014i-9000000000-d0b59297cfb1544186182021-10-21Wishart 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 IDFDB004555
KNApSAcK IDNot Available
Chemspider ID4933202
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound6427789
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