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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-11 17:42:34 UTC

Update Date

2023-02-21 17:20:28 UTC

HMDB ID

HMDB0031359

Secondary Accession Numbers

HMDB31359

Metabolite Identification

Common Name

2,4-Undecadienal

Description

2,4-Undecadienal, also known as fema 3422, 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. 2,4-Undecadienal is found, on average, in the highest concentration within corianders (Coriandrum sativum). This could make 2,4-undecadienal a potential biomarker for the consumption of these foods. Based on a literature review very few articles have been published on 2,4-Undecadienal.

Structure

MOL 3D MOL SDF 3D SDF PDB 3D PDB SMILES InChI

HMDB0031359
     RDKit          3D
2,4-Undecadienal
 30 29  0  0  0  0  0  0  0  0999 V2000
   -4.5195    0.7677    0.9030 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3182   -0.6016    0.3290 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8790   -1.0693    0.4591 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9759   -0.0981   -0.2847 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5366   -0.5913   -0.1380 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3480    0.3812   -0.8805 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7487   -0.0965   -0.7393 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7039    0.6193   -0.1745 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0414    0.0459   -0.0924 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0373    0.7274    0.4673 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3953    0.1784    0.5656 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6418   -0.9554    0.1183 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5554    0.8453    1.2910 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3507    1.4968    0.0585 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7520    0.9943    1.6713 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6165   -0.6481   -0.7411 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9826   -1.2953    0.8715 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7887   -2.0412   -0.0387 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6247   -1.1195    1.5325 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0512    0.9089    0.1619 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2658   -0.0871   -1.3399 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4401   -1.6126   -0.5494 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2227   -0.5914    0.9077 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1042    0.3359   -1.9566 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1922    1.3943   -0.5135 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9905   -1.0605   -1.1113 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4954    1.6033    0.2151 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2621   -0.9352   -0.4775 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7807    1.7083    0.8433 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1380    0.7965    1.0325 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  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
  1 13  1  0
  1 14  1  0
  1 15  1  0
  2 16  1  0
  2 17  1  0
  3 18  1  0
  3 19  1  0
  4 20  1  0
  4 21  1  0
  5 22  1  0
  5 23  1  0
  6 24  1  0
  6 25  1  0
  7 26  1  0
  8 27  1  0
  9 28  1  0
 10 29  1  0
 11 30  1  0
M  END

HMDB0031359
     RDKit          3D
2,4-Undecadienal
 30 29  0  0  0  0  0  0  0  0999 V2000
   -4.5195    0.7677    0.9030 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3182   -0.6016    0.3290 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8790   -1.0693    0.4591 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9759   -0.0981   -0.2847 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5366   -0.5913   -0.1380 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3480    0.3812   -0.8805 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7487   -0.0965   -0.7393 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7039    0.6193   -0.1745 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0414    0.0459   -0.0924 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0373    0.7274    0.4673 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3953    0.1784    0.5656 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6418   -0.9554    0.1183 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5554    0.8453    1.2910 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3507    1.4968    0.0585 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7520    0.9943    1.6713 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6165   -0.6481   -0.7411 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9826   -1.2953    0.8715 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7887   -2.0412   -0.0387 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6247   -1.1195    1.5325 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0512    0.9089    0.1619 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2658   -0.0871   -1.3399 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4401   -1.6126   -0.5494 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2227   -0.5914    0.9077 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1042    0.3359   -1.9566 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1922    1.3943   -0.5135 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9905   -1.0605   -1.1113 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4954    1.6033    0.2151 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2621   -0.9352   -0.4775 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7807    1.7083    0.8433 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1380    0.7965    1.0325 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  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
  1 13  1  0
  1 14  1  0
  1 15  1  0
  2 16  1  0
  2 17  1  0
  3 18  1  0
  3 19  1  0
  4 20  1  0
  4 21  1  0
  5 22  1  0
  5 23  1  0
  6 24  1  0
  6 25  1  0
  7 26  1  0
  8 27  1  0
  9 28  1  0
 10 29  1  0
 11 30  1  0
M  END

HEADER    PROTEIN                                 24-FEB-12   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   24-FEB-12         0                                  
HETATM    1  C   UNK     0      -7.340  -0.384   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -6.006   0.384   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -4.672  -0.384   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -3.337   0.384   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -2.003  -0.384   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -0.669   0.384   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       0.666  -0.384   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       2.000   0.384   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       3.335  -0.384   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       4.669   0.384   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       6.004  -0.384   0.000  0.00  0.00           C+0
HETATM   12  O   UNK     0       7.340   0.384   0.000  0.00  0.00           O+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                                                       
CONECT    8    7    9                                                       
CONECT    9    8   10                                                       
CONECT   10    9   11                                                       
CONECT   11   10   12                                                       
CONECT   12   11                                                            
MASTER        0    0    0    0    0    0    0    0   12    0   22    0
END

COMPND    HMDB0031359
HETATM    1  C1  UNL     1      -4.520   0.768   0.903  1.00  0.00           C  
HETATM    2  C2  UNL     1      -4.318  -0.602   0.329  1.00  0.00           C  
HETATM    3  C3  UNL     1      -2.879  -1.069   0.459  1.00  0.00           C  
HETATM    4  C4  UNL     1      -1.976  -0.098  -0.285  1.00  0.00           C  
HETATM    5  C5  UNL     1      -0.537  -0.591  -0.138  1.00  0.00           C  
HETATM    6  C6  UNL     1       0.348   0.381  -0.880  1.00  0.00           C  
HETATM    7  C7  UNL     1       1.749  -0.097  -0.739  1.00  0.00           C  
HETATM    8  C8  UNL     1       2.704   0.619  -0.174  1.00  0.00           C  
HETATM    9  C9  UNL     1       4.041   0.046  -0.092  1.00  0.00           C  
HETATM   10  C10 UNL     1       5.037   0.727   0.467  1.00  0.00           C  
HETATM   11  C11 UNL     1       6.395   0.178   0.566  1.00  0.00           C  
HETATM   12  O1  UNL     1       6.642  -0.955   0.118  1.00  0.00           O  
HETATM   13  H1  UNL     1      -5.555   0.845   1.291  1.00  0.00           H  
HETATM   14  H2  UNL     1      -4.351   1.497   0.058  1.00  0.00           H  
HETATM   15  H3  UNL     1      -3.752   0.994   1.671  1.00  0.00           H  
HETATM   16  H4  UNL     1      -4.616  -0.648  -0.741  1.00  0.00           H  
HETATM   17  H5  UNL     1      -4.983  -1.295   0.871  1.00  0.00           H  
HETATM   18  H6  UNL     1      -2.789  -2.041  -0.039  1.00  0.00           H  
HETATM   19  H7  UNL     1      -2.625  -1.120   1.532  1.00  0.00           H  
HETATM   20  H8  UNL     1      -2.051   0.909   0.162  1.00  0.00           H  
HETATM   21  H9  UNL     1      -2.266  -0.087  -1.340  1.00  0.00           H  
HETATM   22  H10 UNL     1      -0.440  -1.613  -0.549  1.00  0.00           H  
HETATM   23  H11 UNL     1      -0.223  -0.591   0.908  1.00  0.00           H  
HETATM   24  H12 UNL     1       0.104   0.336  -1.957  1.00  0.00           H  
HETATM   25  H13 UNL     1       0.192   1.394  -0.514  1.00  0.00           H  
HETATM   26  H14 UNL     1       1.991  -1.060  -1.111  1.00  0.00           H  
HETATM   27  H15 UNL     1       2.495   1.603   0.215  1.00  0.00           H  
HETATM   28  H16 UNL     1       4.262  -0.935  -0.478  1.00  0.00           H  
HETATM   29  H17 UNL     1       4.781   1.708   0.843  1.00  0.00           H  
HETATM   30  H18 UNL     1       7.138   0.796   1.032  1.00  0.00           H  
CONECT    1    2   13   14   15
CONECT    2    3   16   17
CONECT    3    4   18   19
CONECT    4    5   20   21
CONECT    5    6   22   23
CONECT    6    7   24   25
CONECT    7    8    8   26
CONECT    8    9   27
CONECT    9   10   10   28
CONECT   10   11   29
CONECT   11   12   12   30
END

HMDB0031359
     RDKit          3D
2,4-Undecadienal
 30 29  0  0  0  0  0  0  0  0999 V2000
   -4.5195    0.7677    0.9030 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3182   -0.6016    0.3290 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8790   -1.0693    0.4591 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9759   -0.0981   -0.2847 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5366   -0.5913   -0.1380 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3480    0.3812   -0.8805 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7487   -0.0965   -0.7393 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7039    0.6193   -0.1745 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0414    0.0459   -0.0924 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0373    0.7274    0.4673 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3953    0.1784    0.5656 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6418   -0.9554    0.1183 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5554    0.8453    1.2910 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3507    1.4968    0.0585 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7520    0.9943    1.6713 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6165   -0.6481   -0.7411 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9826   -1.2953    0.8715 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7887   -2.0412   -0.0387 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6247   -1.1195    1.5325 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0512    0.9089    0.1619 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2658   -0.0871   -1.3399 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4401   -1.6126   -0.5494 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2227   -0.5914    0.9077 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1042    0.3359   -1.9566 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1922    1.3943   -0.5135 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9905   -1.0605   -1.1113 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4954    1.6033    0.2151 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2621   -0.9352   -0.4775 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7807    1.7083    0.8433 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1380    0.7965    1.0325 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  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
  1 13  1  0
  1 14  1  0
  1 15  1  0
  2 16  1  0
  2 17  1  0
  3 18  1  0
  3 19  1  0
  4 20  1  0
  4 21  1  0
  5 22  1  0
  5 23  1  0
  6 24  1  0
  6 25  1  0
  7 26  1  0
  8 27  1  0
  9 28  1  0
 10 29  1  0
 11 30  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
FEMA 3422	HMDB
Undeca-2,4-dien-1-al	HMDB

Chemical Formula

C₁₁H₁₈O

Average Molecular Weight

166.26

Monoisotopic Molecular Weight

166.135765198

IUPAC Name

(2E,4E)-undeca-2,4-dienal

Traditional Name

(2E,4E)-undeca-2,4-dienal

CAS Registry Number

13162-46-4

SMILES

CCCCCC\C=C\C=C\C=O

InChI Identifier

InChI=1S/C11H18O/c1-2-3-4-5-6-7-8-9-10-11-12/h7-11H,2-6H2,1H3/b8-7+,10-9+

InChI Key

UVIUIIFPIWRILL-XBLVEGMJSA-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.

Kingdom

Organic compounds

Super Class

Organic oxygen compounds

Class

Organooxygen compounds

Sub Class

Carbonyl compounds

Direct Parent

Medium-chain aldehydes

Alternative Parents

Substituents

Medium-chain aldehyde
Enal
Alpha,beta-unsaturated aldehyde
Organic oxide
Hydrocarbon derivative
Aliphatic acyclic compound

Molecular Framework

Aliphatic acyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Cellular substructure

Membrane (HMDB: HMDB0031359)
Cell membrane (HMDB: HMDB0031359)

Route of exposure

Enteral

Ingestion (HMDB: HMDB0031359)

Source

Endogenous

Endogenous (HMDB: HMDB0031359)

Plant

Plant (HMDB: HMDB0031359)

Exogenous

Food

Food (HMDB: HMDB0031359)

Herb and spice

Herb

Coriander (FooDB: FOOD00061)

Process

Not Available

Role

Industrial application

Food and nutrition

Food additive

Flavoring agent

Flavoring Agent (HMDB: HMDB0031359)

Physical Properties

State

Not Available

Experimental Molecular Properties

Property	Value	Reference
Melting Point	Not Available	Not Available
Boiling Point	129.00 °C. @ 13.00 mm Hg	The Good Scents Company Information System
Water Solubility	34.73 mg/L @ 25 °C (est)	The Good Scents Company Information System
LogP	3.929 (est)	The Good Scents Company Information System

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
Water Solubility	0.01 g/L	ALOGPS
logP	4.46	ALOGPS
logP	3.51	ChemAxon
logS	-4.2	ALOGPS
pKa (Strongest Basic)	-4.1	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	1	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	17.07 Å²	ChemAxon
Rotatable Bond Count	7	ChemAxon
Refractivity	55.36 m³·mol⁻¹	ChemAxon
Polarizability	21.55 Å³	ChemAxon
Number of Rings	0	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	Yes	ChemAxon
MDDR-like Rule	No	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DarkChem	[M+H]+	143.124	31661259
DarkChem	[M-H]-	142.939	31661259
DeepCCS	[M+H]+	145.719	30932474
DeepCCS	[M-H]-	142.199	30932474
DeepCCS	[M-2H]-	179.987	30932474
DeepCCS	[M+Na]+	155.206	30932474
AllCCS	[M+H]+	141.6	32859911
AllCCS	[M+H-H2O]+	137.6	32859911
AllCCS	[M+NH4]+	145.3	32859911
AllCCS	[M+Na]+	146.4	32859911
AllCCS	[M-H]-	145.5	32859911
AllCCS	[M+Na-2H]-	147.2	32859911
AllCCS	[M+HCOO]-	149.1	32859911

Predicted Retention Times

Underivatized

Chromatographic Method	Retention Time	Reference
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.	7.67 minutes	32390414
Predicted by Siyang on May 30, 2022	20.2764 minutes	33406817
Predicted by Siyang using ReTip algorithm on June 8, 2022	3.35 minutes	32390414
Fem_Long = Waters ACQUITY UPLC HSS T3 C18 with Water:MeOH and 0.1% Formic Acid	2445.2 seconds	40023050
Fem_Lipids = Ascentis Express C18 with (60:40 water:ACN):(90:10 IPA:ACN) and 10mM NH4COOH + 0.1% Formic Acid	678.0 seconds	40023050
Life_Old = Waters ACQUITY UPLC BEH C18 with Water:(20:80 acetone:ACN) and 0.1% Formic Acid	268.5 seconds	40023050
Life_New = RP Waters ACQUITY UPLC HSS T3 C18 with Water:(30:70 MeOH:ACN) and 0.1% Formic Acid	500.6 seconds	40023050
RIKEN = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	453.8 seconds	40023050
Eawag_XBridgeC18 = XBridge C18 3.5u 2.1x50 mm with Water:MeOH and 0.1% Formic Acid	883.0 seconds	40023050
BfG_NTS_RP1 =Agilent Zorbax Eclipse Plus C18 (2.1 mm x 150 mm, 3.5 um) with Water:ACN and 0.1% Formic Acid	717.3 seconds	40023050
HILIC_BDD_2 = Merck SeQuant ZIC-HILIC with ACN(0.1% formic acid):water(16 mM ammonium formate)	143.9 seconds	40023050
UniToyama_Atlantis = RP Waters Atlantis T3 (2.1 x 150 mm, 5 um) with ACN:Water and 0.1% Formic Acid	1784.1 seconds	40023050
BDD_C18 = Hypersil Gold 1.9µm C18 with Water:ACN and 0.1% Formic Acid	582.8 seconds	40023050
UFZ_Phenomenex = Kinetex Core-Shell C18 2.6 um, 3.0 x 100 mm, Phenomenex with Water:MeOH and 0.1% Formic Acid	1601.2 seconds	40023050
SNU_RIKEN_POS = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	687.2 seconds	40023050
RPMMFDA = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	522.0 seconds	40023050
MTBLS87 = Merck SeQuant ZIC-pHILIC column with ACN:Water and :ammonium carbonate	653.7 seconds	40023050
KI_GIAR_zic_HILIC_pH2_7 = Merck SeQuant ZIC-HILIC with ACN:Water and 0.1% FA	649.2 seconds	40023050
Meister zic-pHILIC pH9.3 = Merck SeQuant ZIC-pHILIC column with ACN:Water 5mM NH4Ac pH9.3 and 5mM ammonium acetate in water	9.7 seconds	40023050

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
2,4-Undecadienal	CCCCCC\C=C\C=C\C=O	1890.2	Standard polar	33892256
2,4-Undecadienal	CCCCCC\C=C\C=C\C=O	1366.1	Standard non polar	33892256
2,4-Undecadienal	CCCCCC\C=C\C=C\C=O	1417.4	Semi standard non polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - 2,4-Undecadienal GC-MS (Non-derivatized) - 70eV, Positive	splash10-054p-9200000000-ae6288398b782208919b	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 2,4-Undecadienal GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 2,4-Undecadienal GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum

MS/MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2,4-Undecadienal 10V, Positive-QTOF	splash10-014i-1900000000-957d94693665b4f5b54d	2016-08-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2,4-Undecadienal 20V, Positive-QTOF	splash10-014j-9800000000-232d15c88e88b3edf5f7	2016-08-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2,4-Undecadienal 40V, Positive-QTOF	splash10-0k96-9000000000-4445414e93961ffc7b98	2016-08-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2,4-Undecadienal 10V, Negative-QTOF	splash10-014i-0900000000-3be936b131a9a27bcd1f	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2,4-Undecadienal 20V, Negative-QTOF	splash10-014i-1900000000-f2747e05639a9dac48a0	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2,4-Undecadienal 40V, Negative-QTOF	splash10-0006-9500000000-18cf0a0bb9877c652669	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2,4-Undecadienal 10V, Negative-QTOF	splash10-014i-0900000000-73f7763d9c2208ef0b11	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2,4-Undecadienal 20V, Negative-QTOF	splash10-014i-2900000000-55d16ca19f89dc6db9a0	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2,4-Undecadienal 40V, Negative-QTOF	splash10-014l-9000000000-b03e6f389f71a73c11b2	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2,4-Undecadienal 10V, Positive-QTOF	splash10-00pl-9100000000-cda2540287bcb9a17604	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2,4-Undecadienal 20V, Positive-QTOF	splash10-017i-9000000000-c406a54fa1377734472e	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2,4-Undecadienal 40V, Positive-QTOF	splash10-017l-9000000000-ab48f3f0c9a8098a557e	2021-09-23	Wishart Lab	View Spectrum

IR Spectra

Spectrum Type	Description	Deposition Date	Source	View
Predicted IR Spectrum	IR Ion Spectrum (Predicted IRIS Spectrum, Adduct: [M+H]+)	2023-02-03	FELIX lab	View Spectrum
Predicted IR Spectrum	IR Ion Spectrum (Predicted IRIS Spectrum, Adduct: [M+Na]+)	2023-02-03	FELIX lab	View Spectrum

Biological Properties

Cellular Locations

Membrane

Biospecimen Locations

Not Available

Tissue Locations

Not Available

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

Not Available

Abnormal Concentrations

Not Available

Associated Disorders and Diseases

Disease References

None

Associated OMIM IDs

None

External Links

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

FDB005180

KNApSAcK ID

Not Available

Chemspider ID

4519025

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

5367531

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

rw1582041

References

Synthesis Reference

Not Available

Material Safety Data Sheet (MSDS)

Not Available

General References

(). Yannai, Shmuel. (2004) Dictionary of food compounds with CD-ROM: Additives, flavors, and ingredients. Boca Raton: Chapman & Hall/CRC.. .

Showing metabocard for 2,4-Undecadienal (HMDB0031359)

MOL for HMDB0031359 (2,4-Undecadienal)

3D MOL for HMDB0031359 (2,4-Undecadienal)

3D SDF for HMDB0031359 (2,4-Undecadienal)

3D-SDF for HMDB0031359 (2,4-Undecadienal)

PDB for HMDB0031359 (2,4-Undecadienal)

3D PDB for HMDB0031359 (2,4-Undecadienal)

SMILES for HMDB0031359 (2,4-Undecadienal)

INCHI for HMDB0031359 (2,4-Undecadienal)

Structure for HMDB0031359 (2,4-Undecadienal)

3D Structure for HMDB0031359 (2,4-Undecadienal)

Predicted Collision Cross Sections

Predicted Retention Times

Underivatized

Predicted Kovats Retention Indices

Underivatized

GC-MS Spectra

MS/MS Spectra

IR Spectra