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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2021-08-27 18:14:12 UTC

Update Date

2021-08-27 18:14:12 UTC

HMDB ID

HMDB0242157

Secondary Accession Numbers

None

Metabolite Identification

Common Name

(Z)-2-Decenoic acid

Description

(Z)-2-Decenoic acid, also known as 10:1, N-8 cis or (Z)-2-decensaeure, belongs to the class of organic compounds known as medium-chain fatty acids. These are fatty acids with an aliphatic tail that contains between 4 and 12 carbon atoms. Based on a literature review very few articles have been published on (Z)-2-Decenoic acid.

Structure

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

HMDB0242157
     RDKit          3D
(Z)-2-Decenoic acid
 30 29  0  0  0  0  0  0  0  0999 V2000
   -4.2574    0.4575    0.5095 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2050   -0.3807   -0.2172 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1402    0.5445   -0.6856 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0188   -0.0824   -1.4200 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2413   -1.1032   -0.6832 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4213   -0.6168    0.5839 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4006    0.5095    0.2907 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4468    0.0830   -0.6203 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7144    0.0969   -0.2894 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2490    0.5183    0.9763 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6485    0.9347    1.9732 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6551    0.4531    1.1151 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2309    1.5112    0.1674 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2706    0.0280    0.3662 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0542    0.4152    1.6058 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7557   -0.8835   -1.0328 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7773   -1.0909    0.5167 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7492    1.0803    0.2296 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6170    1.3430   -1.2899 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3484    0.6873   -1.8434 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4511   -0.5897   -2.3347 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5908   -1.5079   -1.3234 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8213   -2.0045   -0.3974 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3093   -0.2494    1.3310 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9951   -1.4710    0.9955 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7890    1.2857   -0.2885 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6531    0.9986    1.2078 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1747   -0.2734   -1.6509 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4312   -0.2508   -1.0662 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0779   -0.4424    0.9024 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  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
 10 12  1  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
  7 27  1  0
  8 28  1  0
  9 29  1  0
 12 30  1  0
M  END

HMDB0242157
     RDKit          3D
(Z)-2-Decenoic acid
 30 29  0  0  0  0  0  0  0  0999 V2000
   -4.2574    0.4575    0.5095 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2050   -0.3807   -0.2172 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1402    0.5445   -0.6856 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0188   -0.0824   -1.4200 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2413   -1.1032   -0.6832 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4213   -0.6168    0.5839 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4006    0.5095    0.2907 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4468    0.0830   -0.6203 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7144    0.0969   -0.2894 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2490    0.5183    0.9763 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6485    0.9347    1.9732 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6551    0.4531    1.1151 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2309    1.5112    0.1674 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2706    0.0280    0.3662 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0542    0.4152    1.6058 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7557   -0.8835   -1.0328 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7773   -1.0909    0.5167 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7492    1.0803    0.2296 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6170    1.3430   -1.2899 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3484    0.6873   -1.8434 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4511   -0.5897   -2.3347 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5908   -1.5079   -1.3234 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8213   -2.0045   -0.3974 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3093   -0.2494    1.3310 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9951   -1.4710    0.9955 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7890    1.2857   -0.2885 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6531    0.9986    1.2078 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1747   -0.2734   -1.6509 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4312   -0.2508   -1.0662 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0779   -0.4424    0.9024 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  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
 10 12  1  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
  7 27  1  0
  8 28  1  0
  9 29  1  0
 12 30  1  0
M  END

HEADER    PROTEIN                                 27-AUG-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   27-AUG-21         0                                  
HETATM    1  C   UNK     0       1.953  -2.667   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       3.286  -3.437   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       4.620  -2.667   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       5.954  -3.437   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       7.287  -2.667   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       8.621  -3.437   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       9.955  -2.667   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      11.288  -3.437   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      12.622  -2.667   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      12.622  -1.127   0.000  0.00  0.00           C+0
HETATM   11  O   UNK     0      13.956  -0.357   0.000  0.00  0.00           O+0
HETATM   12  O   UNK     0      11.288  -0.357   0.000  0.00  0.00           O+0
HETATM   13  H   UNK     0      11.288  -4.977   0.000  0.00  0.00           H+0
HETATM   14  H   UNK     0      13.956  -3.437   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                                                       
CONECT    7    6    8                                                       
CONECT    8    7    9   13                                                  
CONECT    9    8   10   14                                                  
CONECT   10    9   11   12                                                  
CONECT   11   10                                                            
CONECT   12   10                                                            
CONECT   13    8                                                            
CONECT   14    9                                                            
MASTER        0    0    0    0    0    0    0    0   14    0   26    0
END

COMPND    HMDB0242157
HETATM    1  C1  UNL     1      -4.257   0.457   0.510  1.00  0.00           C  
HETATM    2  C2  UNL     1      -3.205  -0.381  -0.217  1.00  0.00           C  
HETATM    3  C3  UNL     1      -2.140   0.545  -0.686  1.00  0.00           C  
HETATM    4  C4  UNL     1      -1.019  -0.082  -1.420  1.00  0.00           C  
HETATM    5  C5  UNL     1      -0.241  -1.103  -0.683  1.00  0.00           C  
HETATM    6  C6  UNL     1       0.421  -0.617   0.584  1.00  0.00           C  
HETATM    7  C7  UNL     1       1.401   0.509   0.291  1.00  0.00           C  
HETATM    8  C8  UNL     1       2.447   0.083  -0.620  1.00  0.00           C  
HETATM    9  C9  UNL     1       3.714   0.097  -0.289  1.00  0.00           C  
HETATM   10  C10 UNL     1       4.249   0.518   0.976  1.00  0.00           C  
HETATM   11  O1  UNL     1       3.649   0.935   1.973  1.00  0.00           O  
HETATM   12  O2  UNL     1       5.655   0.453   1.115  1.00  0.00           O  
HETATM   13  H1  UNL     1      -4.231   1.511   0.167  1.00  0.00           H  
HETATM   14  H2  UNL     1      -5.271   0.028   0.366  1.00  0.00           H  
HETATM   15  H3  UNL     1      -4.054   0.415   1.606  1.00  0.00           H  
HETATM   16  H4  UNL     1      -3.756  -0.884  -1.033  1.00  0.00           H  
HETATM   17  H5  UNL     1      -2.777  -1.091   0.517  1.00  0.00           H  
HETATM   18  H6  UNL     1      -1.749   1.080   0.230  1.00  0.00           H  
HETATM   19  H7  UNL     1      -2.617   1.343  -1.290  1.00  0.00           H  
HETATM   20  H8  UNL     1      -0.348   0.687  -1.843  1.00  0.00           H  
HETATM   21  H9  UNL     1      -1.451  -0.590  -2.335  1.00  0.00           H  
HETATM   22  H10 UNL     1       0.591  -1.508  -1.323  1.00  0.00           H  
HETATM   23  H11 UNL     1      -0.821  -2.004  -0.397  1.00  0.00           H  
HETATM   24  H12 UNL     1      -0.309  -0.249   1.331  1.00  0.00           H  
HETATM   25  H13 UNL     1       0.995  -1.471   0.996  1.00  0.00           H  
HETATM   26  H14 UNL     1       0.789   1.286  -0.288  1.00  0.00           H  
HETATM   27  H15 UNL     1       1.653   0.999   1.208  1.00  0.00           H  
HETATM   28  H16 UNL     1       2.175  -0.273  -1.651  1.00  0.00           H  
HETATM   29  H17 UNL     1       4.431  -0.251  -1.066  1.00  0.00           H  
HETATM   30  H18 UNL     1       6.078  -0.442   0.902  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   26   27
CONECT    8    9    9   28
CONECT    9   10   29
CONECT   10   11   11   12
CONECT   12   30
END

HMDB0242157
     RDKit          3D
(Z)-2-Decenoic acid
 30 29  0  0  0  0  0  0  0  0999 V2000
   -4.2574    0.4575    0.5095 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2050   -0.3807   -0.2172 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1402    0.5445   -0.6856 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0188   -0.0824   -1.4200 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2413   -1.1032   -0.6832 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4213   -0.6168    0.5839 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4006    0.5095    0.2907 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4468    0.0830   -0.6203 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7144    0.0969   -0.2894 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2490    0.5183    0.9763 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6485    0.9347    1.9732 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6551    0.4531    1.1151 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2309    1.5112    0.1674 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2706    0.0280    0.3662 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0542    0.4152    1.6058 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7557   -0.8835   -1.0328 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7773   -1.0909    0.5167 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7492    1.0803    0.2296 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6170    1.3430   -1.2899 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3484    0.6873   -1.8434 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4511   -0.5897   -2.3347 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5908   -1.5079   -1.3234 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8213   -2.0045   -0.3974 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3093   -0.2494    1.3310 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9951   -1.4710    0.9955 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7890    1.2857   -0.2885 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6531    0.9986    1.2078 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1747   -0.2734   -1.6509 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4312   -0.2508   -1.0662 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0779   -0.4424    0.9024 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  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
 10 12  1  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
  7 27  1  0
  8 28  1  0
  9 29  1  0
 12 30  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
(Z)-2-Decensaeure	ChEBI
(Z)-Dec-2-enoic acid	ChEBI
10:1, N-8 cis	ChEBI
2-cis-Decenoic acid	ChEBI
C10:1, N-8 cis	ChEBI
cis-Dec-2-enoic acid	ChEBI
(Z)-Dec-2-enoate	Generator
2-cis-Decenoate	Generator
cis-Dec-2-enoate	Generator
(Z)-2-Decenoate	Generator
2-Decenoic acid	HMDB
cis-2-Decenoic acid	HMDB
2-Decenoic acid, (e)-isomer	HMDB

Chemical Formula

C₁₀H₁₈O₂

Average Molecular Weight

170.252

Monoisotopic Molecular Weight

170.13067982

IUPAC Name

(2Z)-dec-2-enoic acid

Traditional Name

cis-2-decenoic acid

CAS Registry Number

Not Available

SMILES

[H]\C(CCCCCCC)=C(/[H])C(O)=O

InChI Identifier

InChI=1S/C10H18O2/c1-2-3-4-5-6-7-8-9-10(11)12/h8-9H,2-7H2,1H3,(H,11,12)/b9-8-

InChI Key

WXBXVVIUZANZAU-HJWRWDBZSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as medium-chain fatty acids. These are fatty acids with an aliphatic tail that contains between 4 and 12 carbon atoms.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Fatty Acyls

Sub Class

Fatty acids and conjugates

Direct Parent

Medium-chain fatty acids

Alternative Parents

Substituents

Medium-chain fatty acid
Unsaturated fatty acid
Straight chain fatty acid
Monocarboxylic acid or derivatives
Carboxylic acid
Carboxylic acid derivative
Organic oxygen compound
Organic oxide
Hydrocarbon derivative
Organooxygen compound
Carbonyl group
Aliphatic acyclic compound

Molecular Framework

Aliphatic acyclic compounds

External Descriptors

2-decenoic acid (CHEBI:50466 )
Unsaturated fatty acids (LMFA01030780 )

Ontology

Not Available

Not Available

Not Available

Not Available

Physical Properties

State

Not Available

Experimental Molecular Properties

Property	Value	Reference
Melting Point	Not Available	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	Not Available	Not Available
LogP	Not Available	Not Available

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
logP	4.02	ALOGPS
logP	3.59	ChemAxon
logS	-3.5	ALOGPS
pKa (Strongest Acidic)	5.03	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	2	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	37.3 Å²	ChemAxon
Rotatable Bond Count	7	ChemAxon
Refractivity	50.57 m³·mol⁻¹	ChemAxon
Polarizability	20.35 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
DeepCCS	[M+H]+	148.343	30932474
DeepCCS	[M-H]-	144.615	30932474
DeepCCS	[M-2H]-	182.477	30932474
DeepCCS	[M+Na]+	158.142	30932474
AllCCS	[M+H]+	142.5	32859911
AllCCS	[M+H-H2O]+	138.6	32859911
AllCCS	[M+NH4]+	146.1	32859911
AllCCS	[M+Na]+	147.2	32859911
AllCCS	[M-H]-	144.6	32859911
AllCCS	[M+Na-2H]-	146.2	32859911
AllCCS	[M+HCOO]-	148.2	32859911

Predicted Retention Times

Underivatized

Chromatographic Method	Retention Time	Reference
Predicted by Siyang on May 30, 2022	17.2026 minutes	33406817
Predicted by Siyang using ReTip algorithm on June 8, 2022	2.5 minutes	32390414
Fem_Long = Waters ACQUITY UPLC HSS T3 C18 with Water:MeOH and 0.1% Formic Acid	2302.4 seconds	40023050
Fem_Lipids = Ascentis Express C18 with (60:40 water:ACN):(90:10 IPA:ACN) and 10mM NH4COOH + 0.1% Formic Acid	525.4 seconds	40023050
Life_Old = Waters ACQUITY UPLC BEH C18 with Water:(20:80 acetone:ACN) and 0.1% Formic Acid	200.4 seconds	40023050
Life_New = RP Waters ACQUITY UPLC HSS T3 C18 with Water:(30:70 MeOH:ACN) and 0.1% Formic Acid	354.1 seconds	40023050
RIKEN = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	424.1 seconds	40023050
Eawag_XBridgeC18 = XBridge C18 3.5u 2.1x50 mm with Water:MeOH and 0.1% Formic Acid	719.0 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	696.6 seconds	40023050
HILIC_BDD_2 = Merck SeQuant ZIC-HILIC with ACN(0.1% formic acid):water(16 mM ammonium formate)	148.8 seconds	40023050
UniToyama_Atlantis = RP Waters Atlantis T3 (2.1 x 150 mm, 5 um) with ACN:Water and 0.1% Formic Acid	1558.9 seconds	40023050
BDD_C18 = Hypersil Gold 1.9µm C18 with Water:ACN and 0.1% Formic Acid	488.7 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	1496.8 seconds	40023050
SNU_RIKEN_POS = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	543.1 seconds	40023050
RPMMFDA = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	435.5 seconds	40023050
MTBLS87 = Merck SeQuant ZIC-pHILIC column with ACN:Water and :ammonium carbonate	598.5 seconds	40023050
KI_GIAR_zic_HILIC_pH2_7 = Merck SeQuant ZIC-HILIC with ACN:Water and 0.1% FA	502.9 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	11.8 seconds	40023050

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
(Z)-2-Decenoic acid	[H]\C(CCCCCCC)=C(/[H])C(O)=O	2209.2	Standard polar	33892256
(Z)-2-Decenoic acid	[H]\C(CCCCCCC)=C(/[H])C(O)=O	1336.1	Standard non polar	33892256
(Z)-2-Decenoic acid	[H]\C(CCCCCCC)=C(/[H])C(O)=O	1385.0	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 - (Z)-2-Decenoic acid GC-MS (Non-derivatized) - 70eV, Positive	splash10-054o-9300000000-cb0859611b2fa4c2986f	2021-09-24	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - (Z)-2-Decenoic acid 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 - (Z)-2-Decenoic acid 10V, Positive-QTOF	splash10-0awc-9100000000-dc7264520c1135a25b13	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (Z)-2-Decenoic acid 20V, Positive-QTOF	splash10-0aor-9000000000-bb1bf5ff42a19231a87e	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (Z)-2-Decenoic acid 40V, Positive-QTOF	splash10-05mo-9000000000-d27540035c685eb4858f	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (Z)-2-Decenoic acid 10V, Negative-QTOF	splash10-014i-0900000000-95afdd1dde3371a1b1ce	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (Z)-2-Decenoic acid 20V, Negative-QTOF	splash10-016r-0900000000-f19d0c92750eba590b2c	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (Z)-2-Decenoic acid 40V, Negative-QTOF	splash10-0gi0-9400000000-19f3576171adbacb848d	2021-10-12	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Not Available

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

Not Available

KNApSAcK ID

Not Available

Chemspider ID

4512229

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

5356596

PDB ID

Not Available

ChEBI ID

50466

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

Not Available

References

Synthesis Reference

Not Available

Material Safety Data Sheet (MSDS)

Not Available

General References

Kong SW, Hernandez-Ferrer C: Assessment of coverage for endogenous metabolites and exogenous chemical compounds using an untargeted metabolomics platform. Pac Symp Biocomput. 2020;25:587-598. [PubMed:31797630 ]

Showing metabocard for (Z)-2-Decenoic acid (HMDB0242157)

MOL for HMDB0242157 ((Z)-2-Decenoic acid)

3D MOL for HMDB0242157 ((Z)-2-Decenoic acid)

3D SDF for HMDB0242157 ((Z)-2-Decenoic acid)

3D-SDF for HMDB0242157 ((Z)-2-Decenoic acid)

PDB for HMDB0242157 ((Z)-2-Decenoic acid)

3D PDB for HMDB0242157 ((Z)-2-Decenoic acid)

SMILES for HMDB0242157 ((Z)-2-Decenoic acid)

INCHI for HMDB0242157 ((Z)-2-Decenoic acid)

Structure for HMDB0242157 ((Z)-2-Decenoic acid)

3D Structure for HMDB0242157 ((Z)-2-Decenoic acid)

Predicted Collision Cross Sections

Predicted Retention Times

Underivatized

Predicted Kovats Retention Indices

Underivatized

GC-MS Spectra

MS/MS Spectra