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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-11 17:41:10 UTC

Update Date

2023-02-21 17:19:54 UTC

HMDB ID

HMDB0031128

Secondary Accession Numbers

HMDB31128

Metabolite Identification

Common Name

10-Undecenal

Description

10-Undecenal 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. Thus, 10-undecenal is considered to be a fatty aldehyde. 10-Undecenal is an aldehydic, citrus, and fatty tasting compound. 10-Undecenal has been detected, but not quantified in, herbs and spices. This could make 10-undecenal a potential biomarker for the consumption of these foods. Based on a literature review very few articles have been published on 10-Undecenal.

Structure

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

HMDB0031128
     RDKit          3D
10-Undecenal
 32 31  0  0  0  0  0  0  0  0999 V2000
    5.0460    0.3867   -0.8391 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8661   -0.3606    0.2198 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5167   -0.7657    0.6449 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4911   -0.1997   -0.2783 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0763   -0.5986    0.1238 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1561    0.0358   -0.8842 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3028   -0.2627   -0.6645 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7087    0.2556    0.6827 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1396    0.0291    1.0369 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0209    0.7213    0.0299 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4302    0.4922    0.4148 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6877   -0.1578    1.3930 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1919    0.7114   -1.4105 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0150    0.6973   -1.1727 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7191   -0.6855    0.7910 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4286   -1.8905    0.7290 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2900   -0.4158    1.6971 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5565    0.8989   -0.2408 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6425   -0.5932   -1.2939 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9267   -0.1323    1.1209 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9792   -1.6830    0.2040 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4624   -0.2202   -1.9342 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3640    1.1449   -0.8209 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4259   -1.3743   -0.6718 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9213    0.2074   -1.4728 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5597    1.3732    0.6566 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0117   -0.0910    1.4817 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4089   -1.0454    1.1119 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3059    0.5218    2.0307 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8466    0.2927   -0.9873 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7416    1.7992    0.0657 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2167    0.9085   -0.1831 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  3
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  2  0
  1 13  1  0
  1 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
  6 23  1  0
  7 24  1  0
  7 25  1  0
  8 26  1  0
  8 27  1  0
  9 28  1  0
  9 29  1  0
 10 30  1  0
 10 31  1  0
 11 32  1  0
M  END

HMDB0031128
     RDKit          3D
10-Undecenal
 32 31  0  0  0  0  0  0  0  0999 V2000
    5.0460    0.3867   -0.8391 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8661   -0.3606    0.2198 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5167   -0.7657    0.6449 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4911   -0.1997   -0.2783 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0763   -0.5986    0.1238 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1561    0.0358   -0.8842 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3028   -0.2627   -0.6645 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7087    0.2556    0.6827 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1396    0.0291    1.0369 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0209    0.7213    0.0299 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4302    0.4922    0.4148 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6877   -0.1578    1.3930 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1919    0.7114   -1.4105 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0150    0.6973   -1.1727 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7191   -0.6855    0.7910 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4286   -1.8905    0.7290 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2900   -0.4158    1.6971 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5565    0.8989   -0.2408 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6425   -0.5932   -1.2939 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9267   -0.1323    1.1209 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9792   -1.6830    0.2040 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4624   -0.2202   -1.9342 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3640    1.1449   -0.8209 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4259   -1.3743   -0.6718 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9213    0.2074   -1.4728 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5597    1.3732    0.6566 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0117   -0.0910    1.4817 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4089   -1.0454    1.1119 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3059    0.5218    2.0307 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8466    0.2927   -0.9873 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7416    1.7992    0.0657 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2167    0.9085   -0.1831 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  3
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  2  0
  1 13  1  0
  1 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
  6 23  1  0
  7 24  1  0
  7 25  1  0
  8 26  1  0
  8 27  1  0
  9 28  1  0
  9 29  1  0
 10 30  1  0
 10 31  1  0
 11 32  1  0
M  END

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       6.573   5.335   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       7.906   6.105   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       9.240   5.335   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      10.574   6.105   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      11.907   5.335   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      13.241   6.105   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      14.575   5.335   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      15.908   6.105   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      17.242   5.335   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      18.576   6.105   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      19.909   5.335   0.000  0.00  0.00           C+0
HETATM   12  O   UNK     0      21.243   6.105   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    HMDB0031128
HETATM    1  C1  UNL     1       5.046   0.387  -0.839  1.00  0.00           C  
HETATM    2  C2  UNL     1       4.866  -0.361   0.220  1.00  0.00           C  
HETATM    3  C3  UNL     1       3.517  -0.766   0.645  1.00  0.00           C  
HETATM    4  C4  UNL     1       2.491  -0.200  -0.278  1.00  0.00           C  
HETATM    5  C5  UNL     1       1.076  -0.599   0.124  1.00  0.00           C  
HETATM    6  C6  UNL     1       0.156   0.036  -0.884  1.00  0.00           C  
HETATM    7  C7  UNL     1      -1.303  -0.263  -0.664  1.00  0.00           C  
HETATM    8  C8  UNL     1      -1.709   0.256   0.683  1.00  0.00           C  
HETATM    9  C9  UNL     1      -3.140   0.029   1.037  1.00  0.00           C  
HETATM   10  C10 UNL     1      -4.021   0.721   0.030  1.00  0.00           C  
HETATM   11  C11 UNL     1      -5.430   0.492   0.415  1.00  0.00           C  
HETATM   12  O1  UNL     1      -5.688  -0.158   1.393  1.00  0.00           O  
HETATM   13  H1  UNL     1       4.192   0.711  -1.410  1.00  0.00           H  
HETATM   14  H2  UNL     1       6.015   0.697  -1.173  1.00  0.00           H  
HETATM   15  H3  UNL     1       5.719  -0.685   0.791  1.00  0.00           H  
HETATM   16  H4  UNL     1       3.429  -1.890   0.729  1.00  0.00           H  
HETATM   17  H5  UNL     1       3.290  -0.416   1.697  1.00  0.00           H  
HETATM   18  H6  UNL     1       2.556   0.899  -0.241  1.00  0.00           H  
HETATM   19  H7  UNL     1       2.642  -0.593  -1.294  1.00  0.00           H  
HETATM   20  H8  UNL     1       0.927  -0.132   1.121  1.00  0.00           H  
HETATM   21  H9  UNL     1       0.979  -1.683   0.204  1.00  0.00           H  
HETATM   22  H10 UNL     1       0.462  -0.220  -1.934  1.00  0.00           H  
HETATM   23  H11 UNL     1       0.364   1.145  -0.821  1.00  0.00           H  
HETATM   24  H12 UNL     1      -1.426  -1.374  -0.672  1.00  0.00           H  
HETATM   25  H13 UNL     1      -1.921   0.207  -1.473  1.00  0.00           H  
HETATM   26  H14 UNL     1      -1.560   1.373   0.657  1.00  0.00           H  
HETATM   27  H15 UNL     1      -1.012  -0.091   1.482  1.00  0.00           H  
HETATM   28  H16 UNL     1      -3.409  -1.045   1.112  1.00  0.00           H  
HETATM   29  H17 UNL     1      -3.306   0.522   2.031  1.00  0.00           H  
HETATM   30  H18 UNL     1      -3.847   0.293  -0.987  1.00  0.00           H  
HETATM   31  H19 UNL     1      -3.742   1.799   0.066  1.00  0.00           H  
HETATM   32  H20 UNL     1      -6.217   0.909  -0.183  1.00  0.00           H  
CONECT    1    2    2   13   14
CONECT    2    3   15
CONECT    3    4   16   17
CONECT    4    5   18   19
CONECT    5    6   20   21
CONECT    6    7   22   23
CONECT    7    8   24   25
CONECT    8    9   26   27
CONECT    9   10   28   29
CONECT   10   11   30   31
CONECT   11   12   12   32
END

HMDB0031128
     RDKit          3D
10-Undecenal
 32 31  0  0  0  0  0  0  0  0999 V2000
    5.0460    0.3867   -0.8391 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8661   -0.3606    0.2198 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5167   -0.7657    0.6449 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4911   -0.1997   -0.2783 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0763   -0.5986    0.1238 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1561    0.0358   -0.8842 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3028   -0.2627   -0.6645 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7087    0.2556    0.6827 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1396    0.0291    1.0369 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0209    0.7213    0.0299 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4302    0.4922    0.4148 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6877   -0.1578    1.3930 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1919    0.7114   -1.4105 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0150    0.6973   -1.1727 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7191   -0.6855    0.7910 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4286   -1.8905    0.7290 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2900   -0.4158    1.6971 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5565    0.8989   -0.2408 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6425   -0.5932   -1.2939 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9267   -0.1323    1.1209 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9792   -1.6830    0.2040 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4624   -0.2202   -1.9342 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3640    1.1449   -0.8209 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4259   -1.3743   -0.6718 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9213    0.2074   -1.4728 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5597    1.3732    0.6566 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0117   -0.0910    1.4817 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4089   -1.0454    1.1119 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3059    0.5218    2.0307 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8466    0.2927   -0.9873 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7416    1.7992    0.0657 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2167    0.9085   -0.1831 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  3
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  2  0
  1 13  1  0
  1 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
  6 23  1  0
  7 24  1  0
  7 25  1  0
  8 26  1  0
  8 27  1  0
  9 28  1  0
  9 29  1  0
 10 30  1  0
 10 31  1  0
 11 32  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
1-Undecen-10-al	HMDB
10-Hendecenal	HMDB
10-Undecen-1-al	HMDB
10-Undecenyl aldehyde	HMDB
10-Undecylenealdehyde	HMDB
10-Undecylenic aldehyde	HMDB
Aldehyde C-11, undecylenic	HMDB
C-11 Aldehyde, undecylenic	HMDB
FEMA 3095	HMDB
N-Undecylenic aldehyde	HMDB
N-UNDECYLENIC aldehyde (10-1)	HMDB
Undec-10-en-1-al	HMDB
Undec-10-en-al	HMDB
Undec-10-enal	HMDB
Undecylenaldehyde	HMDB
Undecylene aldehyde	HMDB
Undecylenic aldehyde	HMDB

Chemical Formula

C₁₁H₂₀O

Average Molecular Weight

168.2759

Monoisotopic Molecular Weight

168.151415262

IUPAC Name

undec-10-enal

Traditional Name

10-undecenal

CAS Registry Number

112-45-8

SMILES

C=CCCCCCCCCC=O

InChI Identifier

InChI=1S/C11H20O/c1-2-3-4-5-6-7-8-9-10-11-12/h2,11H,1,3-10H2

InChI Key

OFHHDSQXFXLTKC-UHFFFAOYSA-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
Alpha-hydrogen aldehyde
Organic oxide
Hydrocarbon derivative
Aliphatic acyclic compound

Molecular Framework

Aliphatic acyclic compounds

External Descriptors

Fatty aldehydes (LMFA06000067 )

Ontology

Not Available

Exogenous (HMDB: HMDB0031128)

Food

Herb and spice

Herb

Coriander (FooDB: FOOD00061)

Process

Not Available

Role

Not Available

Physical Properties

State

Liquid

Experimental Molecular Properties

Property	Value	Reference
Melting Point	Not Available	Not Available
Boiling Point	98.00 to 100.00 °C. @ 3.00 mm Hg	The Good Scents Company Information System
Water Solubility	30 mg/L @ 20 °C (exp)	The Good Scents Company Information System
LogP	4.072 (est)	The Good Scents Company Information System

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
Water Solubility	0.0023 g/L	ALOGPS
logP	4.44	ALOGPS
logP	3.57	ChemAxon
logS	-4.9	ALOGPS
pKa (Strongest Acidic)	15.56	ChemAxon
pKa (Strongest Basic)	-6.9	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	9	ChemAxon
Refractivity	53.2 m³·mol⁻¹	ChemAxon
Polarizability	21.83 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]+	141.728	31661259
DarkChem	[M-H]-	139.881	31661259
DeepCCS	[M+H]+	146.911	30932474
DeepCCS	[M-H]-	144.431	30932474
DeepCCS	[M-2H]-	180.723	30932474
DeepCCS	[M+Na]+	156.134	30932474
AllCCS	[M+H]+	144.0	32859911
AllCCS	[M+H-H2O]+	140.2	32859911
AllCCS	[M+NH4]+	147.7	32859911
AllCCS	[M+Na]+	148.7	32859911
AllCCS	[M-H]-	146.9	32859911
AllCCS	[M+Na-2H]-	148.6	32859911
AllCCS	[M+HCOO]-	150.6	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. Predicted by Afia on May 17, 2022.	8.28 minutes	32390414
Predicted by Siyang on May 30, 2022	18.5327 minutes	33406817
Predicted by Siyang using ReTip algorithm on June 8, 2022	3.26 minutes	32390414
Fem_Long = Waters ACQUITY UPLC HSS T3 C18 with Water:MeOH and 0.1% Formic Acid	2308.8 seconds	40023050
Fem_Lipids = Ascentis Express C18 with (60:40 water:ACN):(90:10 IPA:ACN) and 10mM NH4COOH + 0.1% Formic Acid	609.5 seconds	40023050
Life_Old = Waters ACQUITY UPLC BEH C18 with Water:(20:80 acetone:ACN) and 0.1% Formic Acid	231.8 seconds	40023050
Life_New = RP Waters ACQUITY UPLC HSS T3 C18 with Water:(30:70 MeOH:ACN) and 0.1% Formic Acid	400.5 seconds	40023050
RIKEN = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	426.9 seconds	40023050
Eawag_XBridgeC18 = XBridge C18 3.5u 2.1x50 mm with Water:MeOH and 0.1% Formic Acid	747.0 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	836.2 seconds	40023050
HILIC_BDD_2 = Merck SeQuant ZIC-HILIC with ACN(0.1% formic acid):water(16 mM ammonium formate)	134.0 seconds	40023050
UniToyama_Atlantis = RP Waters Atlantis T3 (2.1 x 150 mm, 5 um) with ACN:Water and 0.1% Formic Acid	1689.1 seconds	40023050
BDD_C18 = Hypersil Gold 1.9µm C18 with Water:ACN and 0.1% Formic Acid	493.8 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	1558.6 seconds	40023050
SNU_RIKEN_POS = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	596.3 seconds	40023050
RPMMFDA = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	425.7 seconds	40023050
MTBLS87 = Merck SeQuant ZIC-pHILIC column with ACN:Water and :ammonium carbonate	674.1 seconds	40023050
KI_GIAR_zic_HILIC_pH2_7 = Merck SeQuant ZIC-HILIC with ACN:Water and 0.1% FA	593.1 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	15.6 seconds	40023050

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
10-Undecenal	C=CCCCCCCCCC=O	1635.7	Standard polar	33892256
10-Undecenal	C=CCCCCCCCCC=O	1281.5	Standard non polar	33892256
10-Undecenal	C=CCCCCCCCCC=O	1289.8	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
10-Undecenal,1TMS,isomer #1	C=CCCCCCCCC=CO[Si](C)(C)C	1504.9	Semi standard non polar	33892256
10-Undecenal,1TMS,isomer #1	C=CCCCCCCCC=CO[Si](C)(C)C	1413.4	Standard non polar	33892256
10-Undecenal,1TBDMS,isomer #1	C=CCCCCCCCC=CO[Si](C)(C)C(C)(C)C	1739.0	Semi standard non polar	33892256
10-Undecenal,1TBDMS,isomer #1	C=CCCCCCCCC=CO[Si](C)(C)C(C)(C)C	1622.5	Standard non polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Experimental GC-MS	GC-MS Spectrum - 10-Undecenal EI-B (Non-derivatized)	splash10-05ox-9000000000-b6e70773800029ee6739	2017-09-12	HMDB team, MONA, MassBank	View Spectrum
Experimental GC-MS	GC-MS Spectrum - 10-Undecenal EI-B (Non-derivatized)	splash10-05mo-9000000000-b85716e58a562f12a6f5	2017-09-12	HMDB team, MONA, MassBank	View Spectrum
Experimental GC-MS	GC-MS Spectrum - 10-Undecenal EI-B (Non-derivatized)	splash10-05ox-9000000000-b6e70773800029ee6739	2018-05-18	HMDB team, MONA, MassBank	View Spectrum
Experimental GC-MS	GC-MS Spectrum - 10-Undecenal EI-B (Non-derivatized)	splash10-05mo-9000000000-b85716e58a562f12a6f5	2018-05-18	HMDB team, MONA, MassBank	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 10-Undecenal GC-MS (Non-derivatized) - 70eV, Positive	splash10-00m4-9200000000-ab0984dac7876a76dd46	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 10-Undecenal 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 - 10-Undecenal 10V, Positive-QTOF	splash10-014i-1900000000-2a99899f28f5481014cf	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10-Undecenal 20V, Positive-QTOF	splash10-0gb9-7900000000-0653524a87edf4aabf27	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10-Undecenal 40V, Positive-QTOF	splash10-052f-9000000000-fe48c1ce79eabe313f9a	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10-Undecenal 10V, Negative-QTOF	splash10-014i-0900000000-129c5d05ce6e6fe72ade	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10-Undecenal 20V, Negative-QTOF	splash10-014i-2900000000-fb5fc1f608068b00aed6	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10-Undecenal 40V, Negative-QTOF	splash10-0006-9100000000-057b92ad526d1caf7291	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10-Undecenal 10V, Negative-QTOF	splash10-014i-0900000000-4a2e8ef51c3998b9532e	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10-Undecenal 20V, Negative-QTOF	splash10-014i-0900000000-c1d11749d14ccec411de	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10-Undecenal 40V, Negative-QTOF	splash10-05mo-9100000000-5dd7bda272b517ffc8ae	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10-Undecenal 10V, Positive-QTOF	splash10-0apj-9000000000-c0d0e877918d89e1067c	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10-Undecenal 20V, Positive-QTOF	splash10-0api-9000000000-d6488315ae98efab78bb	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10-Undecenal 40V, Positive-QTOF	splash10-0a4l-9000000000-883ad39dec2847f4d5ae	2021-09-24	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

FDB003139

KNApSAcK ID

C00056471

Chemspider ID

7895

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

8187

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

rw1000332

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 10-Undecenal (HMDB0031128)

MOL for HMDB0031128 (10-Undecenal)

3D MOL for HMDB0031128 (10-Undecenal)

3D SDF for HMDB0031128 (10-Undecenal)

3D-SDF for HMDB0031128 (10-Undecenal)

PDB for HMDB0031128 (10-Undecenal)

3D PDB for HMDB0031128 (10-Undecenal)

SMILES for HMDB0031128 (10-Undecenal)

INCHI for HMDB0031128 (10-Undecenal)

Structure for HMDB0031128 (10-Undecenal)

3D Structure for HMDB0031128 (10-Undecenal)

Predicted Collision Cross Sections

Predicted Retention Times

Underivatized

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra

IR Spectra