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

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Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2021-08-27 18:14:12 UTC
Update Date2021-08-27 18:14:12 UTC
HMDB IDHMDB0242157
Secondary Accession NumbersNone
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
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MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

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


  Mrv1652308272120242D          

 14 13  0  0  0  0            999 V2000
    1.0461   -1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7605   -1.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4750   -1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1895   -1.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9039   -1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6184   -1.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3329   -1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0474   -1.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7618   -1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7618   -0.6039    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4763   -0.1914    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0474   -0.1914    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0474   -2.6664    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4763   -1.8414    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  1  0  0  0  0
  8  7  1  0  0  0  0
  9  8  2  0  0  0  0
 10  9  1  0  0  0  0
 11 10  2  0  0  0  0
 12 10  1  0  0  0  0
 13  8  1  0  0  0  0
 14  9  1  0  0  0  0
M  END
Download

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

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
Download

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


  Mrv1652308272120242D          

 14 13  0  0  0  0            999 V2000
    1.0461   -1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7605   -1.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4750   -1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1895   -1.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9039   -1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6184   -1.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3329   -1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0474   -1.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7618   -1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7618   -0.6039    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4763   -0.1914    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0474   -0.1914    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0474   -2.6664    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4763   -1.8414    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  1  0  0  0  0
  8  7  1  0  0  0  0
  9  8  2  0  0  0  0
 10  9  1  0  0  0  0
 11 10  2  0  0  0  0
 12 10  1  0  0  0  0
 13  8  1  0  0  0  0
 14  9  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0242157

> <DATABASE_NAME>
hmdb

> <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

> <FORMULA>
C10H18O2

> <MOLECULAR_WEIGHT>
170.252

> <EXACT_MASS>
170.13067982

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
30

> <JCHEM_AVERAGE_POLARIZABILITY>
20.346328137460294

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(2Z)-dec-2-enoic acid

> <ALOGPS_LOGP>
4.02

> <JCHEM_LOGP>
3.5869942773333325

> <ALOGPS_LOGS>
-3.47

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA_STRONGEST_ACIDIC>
5.0255044264493

> <JCHEM_POLAR_SURFACE_AREA>
37.3

> <JCHEM_REFRACTIVITY>
50.57090000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
5.74e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
cis-2-decenoic acid

> <JCHEM_VEBER_RULE>
1

$$$$
Download

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

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
Download

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

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
Download

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

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

[H]\C(CCCCCCC)=C(/[H])C(O)=O
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INCHI for HMDB0242157 ((Z)-2-Decenoic acid)

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-
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Synonyms
ValueSource
(Z)-2-DecensaeureChEBI
(Z)-Dec-2-enoic acidChEBI
10:1, N-8 cisChEBI
2-cis-Decenoic acidChEBI
C10:1, N-8 cisChEBI
cis-Dec-2-enoic acidChEBI
(Z)-Dec-2-enoateGenerator
2-cis-DecenoateGenerator
cis-Dec-2-enoateGenerator
(Z)-2-DecenoateGenerator
2-Decenoic acidHMDB
cis-2-Decenoic acidHMDB
2-Decenoic acid, (e)-isomerHMDB
Chemical FormulaC10H18O2
Average Molecular Weight170.252
Monoisotopic Molecular Weight170.13067982
IUPAC Name(2Z)-dec-2-enoic acid
Traditional Namecis-2-decenoic acid
CAS Registry NumberNot 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 KeyWXBXVVIUZANZAU-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.
KingdomOrganic compounds
Super ClassLipids and lipid-like molecules
ClassFatty Acyls
Sub ClassFatty acids and conjugates
Direct ParentMedium-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 FrameworkAliphatic acyclic compounds
External Descriptors
Ontology
Physiological effectNot Available
DispositionNot Available
ProcessNot Available
RoleNot Available
Physical Properties
StateNot Available
Experimental Molecular Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogPNot AvailableNot Available
Experimental Chromatographic PropertiesNot Available
Predicted Molecular Properties
PropertyValueSource
logP4.02ALOGPS
logP3.59ChemAxon
logS-3.5ALOGPS
pKa (Strongest Acidic)5.03ChemAxon
Physiological Charge-1ChemAxon
Hydrogen Acceptor Count2ChemAxon
Hydrogen Donor Count1ChemAxon
Polar Surface Area37.3 ŲChemAxon
Rotatable Bond Count7ChemAxon
Refractivity50.57 m³·mol⁻¹ChemAxon
Polarizability20.35 ųChemAxon
Number of Rings0ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleNoChemAxon
Predicted Chromatographic Properties

Predicted Collision Cross Sections

PredictorAdduct TypeCCS Value (Å2)Reference
DeepCCS[M+H]+148.34330932474
DeepCCS[M-H]-144.61530932474
DeepCCS[M-2H]-182.47730932474
DeepCCS[M+Na]+158.14230932474
AllCCS[M+H]+142.532859911
AllCCS[M+H-H2O]+138.632859911
AllCCS[M+NH4]+146.132859911
AllCCS[M+Na]+147.232859911
AllCCS[M-H]-144.632859911
AllCCS[M+Na-2H]-146.232859911
AllCCS[M+HCOO]-148.232859911

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
(Z)-2-Decenoic acid[H]\C(CCCCCCC)=C(/[H])C(O)=O2209.2Standard polar33892256
(Z)-2-Decenoic acid[H]\C(CCCCCCC)=C(/[H])C(O)=O1336.1Standard non polar33892256
(Z)-2-Decenoic acid[H]\C(CCCCCCC)=C(/[H])C(O)=O1385.0Semi standard non polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted GC-MSPredicted GC-MS Spectrum - (Z)-2-Decenoic acid GC-MS (Non-derivatized) - 70eV, Positivesplash10-054o-9300000000-cb0859611b2fa4c2986f2021-09-24Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - (Z)-2-Decenoic acid GC-MS (Non-derivatized) - 70eV, PositiveNot Available2021-10-12Wishart LabView Spectrum

MS/MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - (Z)-2-Decenoic acid 10V, Positive-QTOFsplash10-0awc-9100000000-dc7264520c1135a25b132021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - (Z)-2-Decenoic acid 20V, Positive-QTOFsplash10-0aor-9000000000-bb1bf5ff42a19231a87e2021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - (Z)-2-Decenoic acid 40V, Positive-QTOFsplash10-05mo-9000000000-d27540035c685eb4858f2021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - (Z)-2-Decenoic acid 10V, Negative-QTOFsplash10-014i-0900000000-95afdd1dde3371a1b1ce2021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - (Z)-2-Decenoic acid 20V, Negative-QTOFsplash10-016r-0900000000-f19d0c92750eba590b2c2021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - (Z)-2-Decenoic acid 40V, Negative-QTOFsplash10-0gi0-9400000000-19f3576171adbacb848d2021-10-12Wishart 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 IDNot Available
KNApSAcK IDNot Available
Chemspider ID4512229
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound5356596
PDB IDNot Available
ChEBI ID50466
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 References
  1. 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 ]