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Showing metabocard for (E)-3-nonenal (HMDB0303858)

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Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2021-09-24 05:11:08 UTC
Update Date2021-09-24 05:11:09 UTC
HMDB IDHMDB0303858
Secondary Accession NumbersNone
Metabolite Identification
Common Name(E)-3-nonenal
Description(3E)-non-3-enal belongs to the class of organic compounds known as medium-chain aldehydes. These are an aldehyde with a chain length containing between 6 and 12 carbon atoms. Based on a literature review very few articles have been published on (3E)-non-3-enal.
Structure
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MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0303858 ((E)-3-nonenal)


  Mrv1533007131513592D          

 12 11  0  0  0  0            999 V2000
   -0.1914    0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5230    1.1270    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
    1.9520    1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6664    0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3809    1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0954    0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8099    1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5243    0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2388    1.1270    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3809    1.9520    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0954   -0.1105    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  3  2  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  7  1  0  0  0  0
  9  8  1  0  0  0  0
 10  9  2  0  0  0  0
 11  6  1  0  0  0  0
 12  7  1  0  0  0  0
M  END
Download

3D MOL for HMDB0303858 ((E)-3-nonenal)

HMDB0303858
     RDKit          3D
(E)-3-nonenal
 26 25  0  0  0  0  0  0  0  0999 V2000
   -3.7360    0.7942    0.5475 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3355    0.0582   -0.6896 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1203   -0.8166   -0.5038 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9172   -0.0028   -0.0848 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2748   -0.9259    0.0934 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4147   -0.0694    0.5033 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4899   -0.0350   -0.2567 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6599    0.8029    0.1023 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8270   -0.0915    0.2610 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9429   -0.7127    1.2892 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6728    1.8930    0.3071 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0719    0.5272    1.4016 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8125    0.6406    0.8226 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1776   -0.6291   -0.9511 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2106    0.7194   -1.5817 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8832   -1.2723   -1.4870 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3760   -1.5932    0.2555 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6696    0.6474   -0.9622 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0558    0.5720    0.8304 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5266   -1.4493   -0.8229 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1005   -1.6728    0.8924 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3914    0.5306    1.4151 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5250   -0.6195   -1.1543 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4764    1.3794    1.0393 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8684    1.5006   -0.7443 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5413   -0.1753   -0.5219 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  1  0
  6  7  2  0
  7  8  1  0
  8  9  1  0
  9 10  2  0
  1 11  1  0
  1 12  1  0
  1 13  1  0
  2 14  1  0
  2 15  1  0
  3 16  1  0
  3 17  1  0
  4 18  1  0
  4 19  1  0
  5 20  1  0
  5 21  1  0
  6 22  1  0
  7 23  1  0
  8 24  1  0
  8 25  1  0
  9 26  1  0
M  END
Download

3D SDF for HMDB0303858 ((E)-3-nonenal)


  Mrv1533007131513592D          

 12 11  0  0  0  0            999 V2000
   -0.1914    0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5230    1.1270    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
    1.9520    1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6664    0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3809    1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0954    0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8099    1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5243    0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2388    1.1270    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3809    1.9520    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0954   -0.1105    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  3  2  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  7  1  0  0  0  0
  9  8  1  0  0  0  0
 10  9  2  0  0  0  0
 11  6  1  0  0  0  0
 12  7  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0303858

> <DATABASE_NAME>
hmdb

> <SMILES>
[H]\C(CCCCC)=C(\[H])CC=O

> <INCHI_IDENTIFIER>
InChI=1S/C9H16O/c1-2-3-4-5-6-7-8-9-10/h6-7,9H,2-5,8H2,1H3/b7-6+

> <INCHI_KEY>
YXEAENVLZOODMT-VOTSOKGWSA-N

> <FORMULA>
C9H16O

> <MOLECULAR_WEIGHT>
140.226

> <EXACT_MASS>
140.120115135

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_ATOM_COUNT>
26

> <JCHEM_AVERAGE_POLARIZABILITY>
17.70003008915507

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(3E)-non-3-enal

> <ALOGPS_LOGP>
3.35

> <JCHEM_LOGP>
2.6240642136666663

> <ALOGPS_LOGS>
-3.13

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
18.390797642325552

> <JCHEM_PKA_STRONGEST_BASIC>
-7.0360197989945865

> <JCHEM_POLAR_SURFACE_AREA>
17.07

> <JCHEM_REFRACTIVITY>
45.0678

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.05e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(3E)-non-3-enal

> <JCHEM_VEBER_RULE>
1

$$$$
Download

3D-SDF for HMDB0303858 ((E)-3-nonenal)

HMDB0303858
     RDKit          3D
(E)-3-nonenal
 26 25  0  0  0  0  0  0  0  0999 V2000
   -3.7360    0.7942    0.5475 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3355    0.0582   -0.6896 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1203   -0.8166   -0.5038 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9172   -0.0028   -0.0848 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2748   -0.9259    0.0934 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4147   -0.0694    0.5033 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4899   -0.0350   -0.2567 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6599    0.8029    0.1023 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8270   -0.0915    0.2610 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9429   -0.7127    1.2892 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6728    1.8930    0.3071 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0719    0.5272    1.4016 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8125    0.6406    0.8226 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1776   -0.6291   -0.9511 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2106    0.7194   -1.5817 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8832   -1.2723   -1.4870 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3760   -1.5932    0.2555 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6696    0.6474   -0.9622 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0558    0.5720    0.8304 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5266   -1.4493   -0.8229 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1005   -1.6728    0.8924 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3914    0.5306    1.4151 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5250   -0.6195   -1.1543 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4764    1.3794    1.0393 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8684    1.5006   -0.7443 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5413   -0.1753   -0.5219 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  1  0
  6  7  2  0
  7  8  1  0
  8  9  1  0
  9 10  2  0
  1 11  1  0
  1 12  1  0
  1 13  1  0
  2 14  1  0
  2 15  1  0
  3 16  1  0
  3 17  1  0
  4 18  1  0
  4 19  1  0
  5 20  1  0
  5 21  1  0
  6 22  1  0
  7 23  1  0
  8 24  1  0
  8 25  1  0
  9 26  1  0
M  END
Download

PDB for HMDB0303858 ((E)-3-nonenal)

HEADER    PROTEIN                                 13-JUL-15   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   13-JUL-15         0                                  
HETATM    1  C   UNK     0      -0.357   1.334   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       0.976   2.104   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       3.644   2.104   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       4.977   1.334   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       6.311   2.104   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       7.645   1.334   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       8.978   2.104   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      10.312   1.334   0.000  0.00  0.00           C+0
HETATM   10  O   UNK     0      11.646   2.104   0.000  0.00  0.00           O+0
HETATM   11  H   UNK     0       6.311   3.644   0.000  0.00  0.00           H+0
HETATM   12  H   UNK     0       7.645  -0.206   0.000  0.00  0.00           H+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4                                                       
CONECT    4    3    5                                                       
CONECT    5    4    6                                                       
CONECT    6    5    7   11                                                  
CONECT    7    6    8   12                                                  
CONECT    8    7    9                                                       
CONECT    9    8   10                                                       
CONECT   10    9                                                            
CONECT   11    6                                                            
CONECT   12    7                                                            
MASTER        0    0    0    0    0    0    0    0   12    0   22    0
END
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3D PDB for HMDB0303858 ((E)-3-nonenal)

COMPND    HMDB0303858
HETATM    1  C1  UNL     1      -3.736   0.794   0.547  1.00  0.00           C  
HETATM    2  C2  UNL     1      -3.336   0.058  -0.690  1.00  0.00           C  
HETATM    3  C3  UNL     1      -2.120  -0.817  -0.504  1.00  0.00           C  
HETATM    4  C4  UNL     1      -0.917  -0.003  -0.085  1.00  0.00           C  
HETATM    5  C5  UNL     1       0.275  -0.926   0.093  1.00  0.00           C  
HETATM    6  C6  UNL     1       1.415  -0.069   0.503  1.00  0.00           C  
HETATM    7  C7  UNL     1       2.490  -0.035  -0.257  1.00  0.00           C  
HETATM    8  C8  UNL     1       3.660   0.803   0.102  1.00  0.00           C  
HETATM    9  C9  UNL     1       4.827  -0.091   0.261  1.00  0.00           C  
HETATM   10  O1  UNL     1       4.943  -0.713   1.289  1.00  0.00           O  
HETATM   11  H1  UNL     1      -3.673   1.893   0.307  1.00  0.00           H  
HETATM   12  H2  UNL     1      -3.072   0.527   1.402  1.00  0.00           H  
HETATM   13  H3  UNL     1      -4.812   0.641   0.823  1.00  0.00           H  
HETATM   14  H4  UNL     1      -4.178  -0.629  -0.951  1.00  0.00           H  
HETATM   15  H5  UNL     1      -3.211   0.719  -1.582  1.00  0.00           H  
HETATM   16  H6  UNL     1      -1.883  -1.272  -1.487  1.00  0.00           H  
HETATM   17  H7  UNL     1      -2.376  -1.593   0.256  1.00  0.00           H  
HETATM   18  H8  UNL     1      -0.670   0.647  -0.962  1.00  0.00           H  
HETATM   19  H9  UNL     1      -1.056   0.572   0.830  1.00  0.00           H  
HETATM   20  H10 UNL     1       0.527  -1.449  -0.823  1.00  0.00           H  
HETATM   21  H11 UNL     1       0.101  -1.673   0.892  1.00  0.00           H  
HETATM   22  H12 UNL     1       1.391   0.531   1.415  1.00  0.00           H  
HETATM   23  H13 UNL     1       2.525  -0.620  -1.154  1.00  0.00           H  
HETATM   24  H14 UNL     1       3.476   1.379   1.039  1.00  0.00           H  
HETATM   25  H15 UNL     1       3.868   1.501  -0.744  1.00  0.00           H  
HETATM   26  H16 UNL     1       5.541  -0.175  -0.522  1.00  0.00           H  
CONECT    1    2   11   12   13
CONECT    2    3   14   15
CONECT    3    4   16   17
CONECT    4    5   18   19
CONECT    5    6   20   21
CONECT    6    7    7   22
CONECT    7    8   23
CONECT    8    9   24   25
CONECT    9   10   10   26
END
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SMILES for HMDB0303858 ((E)-3-nonenal)

[H]\C(CCCCC)=C(\[H])CC=O
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INCHI for HMDB0303858 ((E)-3-nonenal)

InChI=1S/C9H16O/c1-2-3-4-5-6-7-8-9-10/h6-7,9H,2-5,8H2,1H3/b7-6+
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View in JSmolView Stereo Labels
Synonyms
ValueSource
3-NonenalMeSH
8-NonenalMeSH
Nonenal, (3Z)MeSH
Chemical FormulaC9H16O
Average Molecular Weight140.226
Monoisotopic Molecular Weight140.120115135
IUPAC Name(3E)-non-3-enal
Traditional Name(3E)-non-3-enal
CAS Registry NumberNot Available
SMILES
[H]\C(CCCCC)=C(\[H])CC=O
InChI Identifier
InChI=1S/C9H16O/c1-2-3-4-5-6-7-8-9-10/h6-7,9H,2-5,8H2,1H3/b7-6+
InChI KeyYXEAENVLZOODMT-VOTSOKGWSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as medium-chain aldehydes. These are an aldehyde with a chain length containing between 6 and 12 carbon atoms.
KingdomOrganic compounds
Super ClassOrganic oxygen compounds
ClassOrganooxygen compounds
Sub ClassCarbonyl compounds
Direct ParentMedium-chain aldehydes
Alternative Parents
Substituents
  • Medium-chain aldehyde
  • Alpha-hydrogen aldehyde
  • Organic oxide
  • Hydrocarbon derivative
  • Aliphatic acyclic compound
Molecular FrameworkAliphatic acyclic compounds
External Descriptors
Ontology
Not AvailableNot 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
logP3.35ALOGPS
logP2.62ChemAxon
logS-3.1ALOGPS
pKa (Strongest Acidic)18.39ChemAxon
pKa (Strongest Basic)-7ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count1ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area17.07 ŲChemAxon
Rotatable Bond Count6ChemAxon
Refractivity45.07 m³·mol⁻¹ChemAxon
Polarizability17.7 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]+135.16332859911
AllCCS[M+H-H2O]+131.04832859911
AllCCS[M+Na]+140.10432859911
AllCCS[M+NH4]+138.99832859911
AllCCS[M-H]-138.72232859911
AllCCS[M+Na-2H]-141.00732859911
AllCCS[M+HCOO]-143.58432859911
DeepCCS[M+H]+138.27930932474
DeepCCS[M-H]-135.13730932474
DeepCCS[M-2H]-172.36830932474
DeepCCS[M+Na]+147.78930932474

Predicted Kovats Retention Indices

Derivatized

Derivative Name / StructureSMILESKovats RI ValueColumn TypeReference
(E)-3-nonenal,1TMS,isomer #1CCCCC/C=C/C=CO[Si](C)(C)C1378.6Semi standard non polar33892256
(E)-3-nonenal,1TMS,isomer #1CCCCC/C=C/C=CO[Si](C)(C)C1320.4Standard non polar33892256
(E)-3-nonenal,1TMS,isomer #1CCCCC/C=C/C=CO[Si](C)(C)C1444.6Standard polar33892256
(E)-3-nonenal,1TBDMS,isomer #1CCCCC/C=C/C=CO[Si](C)(C)C(C)(C)C1610.6Semi standard non polar33892256
(E)-3-nonenal,1TBDMS,isomer #1CCCCC/C=C/C=CO[Si](C)(C)C(C)(C)C1514.3Standard non polar33892256
(E)-3-nonenal,1TBDMS,isomer #1CCCCC/C=C/C=CO[Si](C)(C)C(C)(C)C1611.3Standard polar33892256
Spectra

MS/MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - (E)-3-nonenal 10V, Positive-QTOFsplash10-0006-0900000000-bdf4321f6d45a9a7ae3d2019-02-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - (E)-3-nonenal 20V, Positive-QTOFsplash10-006x-9600000000-6f210662e0b6315a23702019-02-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - (E)-3-nonenal 40V, Positive-QTOFsplash10-052f-9000000000-0a6f353c1f4fafb340ad2019-02-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - (E)-3-nonenal 10V, Negative-QTOFsplash10-000i-0900000000-4a0f4a56752d06f5abd22019-02-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - (E)-3-nonenal 20V, Negative-QTOFsplash10-000i-1900000000-a5037cf7fabc0e1bdc9b2019-02-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - (E)-3-nonenal 40V, Negative-QTOFsplash10-0006-9100000000-108ac1b80c76db829d202019-02-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - (E)-3-nonenal 10V, Positive-QTOFsplash10-0apl-9000000000-6c1347737f45a33d6fec2021-10-21Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - (E)-3-nonenal 20V, Positive-QTOFsplash10-001i-9000000000-eeafc7570cd0a70fb67d2021-10-21Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - (E)-3-nonenal 40V, Positive-QTOFsplash10-05po-9000000000-9808b25ba2a2f69837572021-10-21Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - (E)-3-nonenal 10V, Negative-QTOFsplash10-000i-0900000000-c458f09e6091931ba80e2021-10-21Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - (E)-3-nonenal 20V, Negative-QTOFsplash10-000i-0900000000-d61e994a46da99865e232021-10-21Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - (E)-3-nonenal 40V, Negative-QTOFsplash10-014i-9000000000-6f636e15361fdbe64de12021-10-21Wishart 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 IDFDB029675
KNApSAcK IDNot Available
Chemspider ID4446457
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem CompoundNot Available
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