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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-11 17:40:45 UTC

Update Date

2023-02-21 17:19:52 UTC

HMDB ID

HMDB0031063

Secondary Accession Numbers

HMDB31063

Metabolite Identification

Common Name

(Z)-3-Methyl-4-decenoic acid

Description

(Z)-3-Methyl-4-decenoic acid, also known as (4Z)-3-methyldec-4-enoate, 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 a small amount of articles have been published on (Z)-3-Methyl-4-decenoic acid.

Structure

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

HMDB0031063
     RDKit          3D
(Z)-3-Methyl-4-decenoic acid
 33 32  0  0  0  0  0  0  0  0999 V2000
   -4.0457   -1.0247   -0.9585 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0979    0.0563    0.0727 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8015    0.7924    0.2630 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7038   -0.1454    0.6954 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3904    0.6086    0.9268 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0373    1.2435   -0.2802 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1420    1.0141   -0.9161 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1497    0.0554   -0.5130 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7930   -1.1709    0.2233 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4909    0.6716   -0.1743 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4150   -0.4039    0.2122 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3808   -0.9229    1.3479 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3582   -0.8740   -0.6815 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4376   -1.9890   -0.5135 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7658   -0.8042   -1.7910 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0636   -1.1747   -1.4247 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8769    0.7983   -0.1959 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3616   -0.3830    1.0712 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9794    1.6256    0.9670 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5095    1.2688   -0.7193 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4957   -0.7913   -0.1963 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9768   -0.7566    1.5659 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2785    0.1181    1.6026 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7770    1.4944    1.5986 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6634    2.0189   -0.7023 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2885    1.6381   -1.8534 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4503   -0.4080   -1.5709 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7578   -1.5312    0.0529 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0978   -1.1803    1.2962 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3894   -2.0842   -0.1628 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4347    1.4261    0.6248 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8377    1.2113   -1.0867 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6452   -0.3971   -1.5272 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  1  0
  8 10  1  0
 10 11  1  0
 11 12  2  0
 11 13  1  0
  1 14  1  0
  1 15  1  0
  1 16  1  0
  2 17  1  0
  2 18  1  0
  3 19  1  0
  3 20  1  0
  4 21  1  0
  4 22  1  0
  5 23  1  0
  5 24  1  0
  6 25  1  0
  7 26  1  0
  8 27  1  0
  9 28  1  0
  9 29  1  0
  9 30  1  0
 10 31  1  0
 10 32  1  0
 13 33  1  0
M  END

HMDB0031063
     RDKit          3D
(Z)-3-Methyl-4-decenoic acid
 33 32  0  0  0  0  0  0  0  0999 V2000
   -4.0457   -1.0247   -0.9585 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0979    0.0563    0.0727 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8015    0.7924    0.2630 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7038   -0.1454    0.6954 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3904    0.6086    0.9268 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0373    1.2435   -0.2802 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1420    1.0141   -0.9161 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1497    0.0554   -0.5130 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7930   -1.1709    0.2233 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4909    0.6716   -0.1743 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4150   -0.4039    0.2122 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3808   -0.9229    1.3479 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3582   -0.8740   -0.6815 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4376   -1.9890   -0.5135 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7658   -0.8042   -1.7910 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0636   -1.1747   -1.4247 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8769    0.7983   -0.1959 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3616   -0.3830    1.0712 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9794    1.6256    0.9670 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5095    1.2688   -0.7193 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4957   -0.7913   -0.1963 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9768   -0.7566    1.5659 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2785    0.1181    1.6026 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7770    1.4944    1.5986 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6634    2.0189   -0.7023 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2885    1.6381   -1.8534 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4503   -0.4080   -1.5709 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7578   -1.5312    0.0529 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0978   -1.1803    1.2962 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3894   -2.0842   -0.1628 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4347    1.4261    0.6248 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8377    1.2113   -1.0867 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6452   -0.3971   -1.5272 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  1  0
  8 10  1  0
 10 11  1  0
 11 12  2  0
 11 13  1  0
  1 14  1  0
  1 15  1  0
  1 16  1  0
  2 17  1  0
  2 18  1  0
  3 19  1  0
  3 20  1  0
  4 21  1  0
  4 22  1  0
  5 23  1  0
  5 24  1  0
  6 25  1  0
  7 26  1  0
  8 27  1  0
  9 28  1  0
  9 29  1  0
  9 30  1  0
 10 31  1  0
 10 32  1  0
 13 33  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      -0.357  -1.334   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       8.978   0.976   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       0.976  -2.104   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       2.310  -1.334   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       3.644  -2.104   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       4.977  -1.334   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       6.311  -2.104   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       7.645  -1.334   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       6.311   0.976   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       7.645   0.206   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       6.311   2.516   0.000  0.00  0.00           C+0
HETATM   12  O   UNK     0       7.645   3.286   0.000  0.00  0.00           O+0
HETATM   13  O   UNK     0       4.977   3.286   0.000  0.00  0.00           O+0
CONECT    1    3                                                            
CONECT    2   10                                                            
CONECT    3    1    4                                                       
CONECT    4    3    5                                                       
CONECT    5    4    6                                                       
CONECT    6    5    7                                                       
CONECT    7    6    8                                                       
CONECT    8    7   10                                                       
CONECT    9   10   11                                                       
CONECT   10    2    8    9                                                  
CONECT   11    9   12   13                                                  
CONECT   12   11                                                            
CONECT   13   11                                                            
MASTER        0    0    0    0    0    0    0    0   13    0   24    0
END

COMPND    HMDB0031063
HETATM    1  C1  UNL     1      -4.046  -1.025  -0.959  1.00  0.00           C  
HETATM    2  C2  UNL     1      -4.098   0.056   0.073  1.00  0.00           C  
HETATM    3  C3  UNL     1      -2.802   0.792   0.263  1.00  0.00           C  
HETATM    4  C4  UNL     1      -1.704  -0.145   0.695  1.00  0.00           C  
HETATM    5  C5  UNL     1      -0.390   0.609   0.927  1.00  0.00           C  
HETATM    6  C6  UNL     1       0.037   1.244  -0.280  1.00  0.00           C  
HETATM    7  C7  UNL     1       1.142   1.014  -0.916  1.00  0.00           C  
HETATM    8  C8  UNL     1       2.150   0.055  -0.513  1.00  0.00           C  
HETATM    9  C9  UNL     1       1.793  -1.171   0.223  1.00  0.00           C  
HETATM   10  C10 UNL     1       3.491   0.672  -0.174  1.00  0.00           C  
HETATM   11  C11 UNL     1       4.415  -0.404   0.212  1.00  0.00           C  
HETATM   12  O1  UNL     1       4.381  -0.923   1.348  1.00  0.00           O  
HETATM   13  O2  UNL     1       5.358  -0.874  -0.682  1.00  0.00           O  
HETATM   14  H1  UNL     1      -4.438  -1.989  -0.513  1.00  0.00           H  
HETATM   15  H2  UNL     1      -4.766  -0.804  -1.791  1.00  0.00           H  
HETATM   16  H3  UNL     1      -3.064  -1.175  -1.425  1.00  0.00           H  
HETATM   17  H4  UNL     1      -4.877   0.798  -0.196  1.00  0.00           H  
HETATM   18  H5  UNL     1      -4.362  -0.383   1.071  1.00  0.00           H  
HETATM   19  H6  UNL     1      -2.979   1.626   0.967  1.00  0.00           H  
HETATM   20  H7  UNL     1      -2.509   1.269  -0.719  1.00  0.00           H  
HETATM   21  H8  UNL     1      -1.496  -0.791  -0.196  1.00  0.00           H  
HETATM   22  H9  UNL     1      -1.977  -0.757   1.566  1.00  0.00           H  
HETATM   23  H10 UNL     1       0.279   0.118   1.603  1.00  0.00           H  
HETATM   24  H11 UNL     1      -0.777   1.494   1.599  1.00  0.00           H  
HETATM   25  H12 UNL     1      -0.663   2.019  -0.702  1.00  0.00           H  
HETATM   26  H13 UNL     1       1.289   1.638  -1.853  1.00  0.00           H  
HETATM   27  H14 UNL     1       2.450  -0.408  -1.571  1.00  0.00           H  
HETATM   28  H15 UNL     1       0.758  -1.531   0.053  1.00  0.00           H  
HETATM   29  H16 UNL     1       2.098  -1.180   1.296  1.00  0.00           H  
HETATM   30  H17 UNL     1       2.389  -2.084  -0.163  1.00  0.00           H  
HETATM   31  H18 UNL     1       3.435   1.426   0.625  1.00  0.00           H  
HETATM   32  H19 UNL     1       3.838   1.211  -1.087  1.00  0.00           H  
HETATM   33  H20 UNL     1       5.645  -0.397  -1.527  1.00  0.00           H  
CONECT    1    2   14   15   16
CONECT    2    3   17   18
CONECT    3    4   19   20
CONECT    4    5   21   22
CONECT    5    6   23   24
CONECT    6    7    7   25
CONECT    7    8   26
CONECT    8    9   10   27
CONECT    9   28   29   30
CONECT   10   11   31   32
CONECT   11   12   12   13
CONECT   13   33
END

HMDB0031063
     RDKit          3D
(Z)-3-Methyl-4-decenoic acid
 33 32  0  0  0  0  0  0  0  0999 V2000
   -4.0457   -1.0247   -0.9585 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0979    0.0563    0.0727 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8015    0.7924    0.2630 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7038   -0.1454    0.6954 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3904    0.6086    0.9268 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0373    1.2435   -0.2802 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1420    1.0141   -0.9161 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1497    0.0554   -0.5130 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7930   -1.1709    0.2233 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4909    0.6716   -0.1743 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4150   -0.4039    0.2122 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3808   -0.9229    1.3479 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3582   -0.8740   -0.6815 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4376   -1.9890   -0.5135 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7658   -0.8042   -1.7910 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0636   -1.1747   -1.4247 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8769    0.7983   -0.1959 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3616   -0.3830    1.0712 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9794    1.6256    0.9670 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5095    1.2688   -0.7193 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4957   -0.7913   -0.1963 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9768   -0.7566    1.5659 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2785    0.1181    1.6026 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7770    1.4944    1.5986 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6634    2.0189   -0.7023 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2885    1.6381   -1.8534 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4503   -0.4080   -1.5709 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7578   -1.5312    0.0529 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0978   -1.1803    1.2962 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3894   -2.0842   -0.1628 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4347    1.4261    0.6248 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8377    1.2113   -1.0867 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6452   -0.3971   -1.5272 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  1  0
  8 10  1  0
 10 11  1  0
 11 12  2  0
 11 13  1  0
  1 14  1  0
  1 15  1  0
  1 16  1  0
  2 17  1  0
  2 18  1  0
  3 19  1  0
  3 20  1  0
  4 21  1  0
  4 22  1  0
  5 23  1  0
  5 24  1  0
  6 25  1  0
  7 26  1  0
  8 27  1  0
  9 28  1  0
  9 29  1  0
  9 30  1  0
 10 31  1  0
 10 32  1  0
 13 33  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
(Z)-3-Methyl-4-decenoate	Generator
(4Z)-3-Methyldec-4-enoate	HMDB

Chemical Formula

C₁₁H₂₀O₂

Average Molecular Weight

184.2753

Monoisotopic Molecular Weight

184.146329884

IUPAC Name

(4Z)-3-methyldec-4-enoic acid

Traditional Name

(4Z)-3-methyldec-4-enoic acid

CAS Registry Number

24404-67-9

SMILES

CCCCC\C=C/C(C)CC(O)=O

InChI Identifier

InChI=1S/C11H20O2/c1-3-4-5-6-7-8-10(2)9-11(12)13/h7-8,10H,3-6,9H2,1-2H3,(H,12,13)/b8-7-

InChI Key

WZZXDQPNKLAUNI-FPLPWBNLSA-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
Methyl-branched fatty acid
Branched fatty acid
Unsaturated 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

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Cellular substructure

Organelle

Adiposome (HMDB: HMDB0031063)

Excreta

Biofluid or Excreta

Urine (HMDB: HMDB0031063)

Route of exposure

Enteral

Ingestion (HMDB: HMDB0031063)

Source

Endogenous

Endogenous (HMDB: HMDB0031063)

Animal

Animal (HMDB: HMDB0031063)

Exogenous

Food

Food (HMDB: HMDB0031063)

Exogenous (HMDB: HMDB0031063)

Process

Naturally occurring process

Biological process

Chemical reaction

Lipid Peroxidation (HMDB: HMDB0031063)

Biochemical pathway

Metabolic pathway

Fatty Acid Metabolism (HMDB: HMDB0031063)

Lipid metabolism pathway (HMDB: HMDB0031063)

Cellular process

Cell signaling (HMDB: HMDB0031063)

Biochemical process

Lipid transport (HMDB: HMDB0031063)

Role

Biological role

Energy source (HMDB: HMDB0031063)

Industrial application

Manufacturing industry

Material processing agent

Fluid processing agent

Surfactant

Surfactant (HMDB: HMDB0031063)

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
Water Solubility	0.087 g/L	ALOGPS
logP	3.99	ALOGPS
logP	3.51	ChemAxon
logS	-3.3	ALOGPS
pKa (Strongest Acidic)	4.93	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	55.14 m³·mol⁻¹	ChemAxon
Polarizability	21.93 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]+	147.815	31661259
DarkChem	[M-H]-	144.683	31661259
DeepCCS	[M+H]+	149.481	30932474
DeepCCS	[M-H]-	145.458	30932474
DeepCCS	[M-2H]-	182.448	30932474
DeepCCS	[M+Na]+	158.315	30932474
AllCCS	[M+H]+	147.8	32859911
AllCCS	[M+H-H2O]+	144.0	32859911
AllCCS	[M+NH4]+	151.4	32859911
AllCCS	[M+Na]+	152.4	32859911
AllCCS	[M-H]-	148.9	32859911
AllCCS	[M+Na-2H]-	150.5	32859911
AllCCS	[M+HCOO]-	152.3	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.	7.66 minutes	32390414
Predicted by Siyang on May 30, 2022	16.5338 minutes	33406817
Predicted by Siyang using ReTip algorithm on June 8, 2022	1.93 minutes	32390414
AjsUoB = Accucore 150 Amide HILIC with 10mM Ammonium Formate, 0.1% Formic Acid	28.0 seconds	40023050
Fem_Long = Waters ACQUITY UPLC HSS T3 C18 with Water:MeOH and 0.1% Formic Acid	2318.3 seconds	40023050
Fem_Lipids = Ascentis Express C18 with (60:40 water:ACN):(90:10 IPA:ACN) and 10mM NH4COOH + 0.1% Formic Acid	483.0 seconds	40023050
Life_Old = Waters ACQUITY UPLC BEH C18 with Water:(20:80 acetone:ACN) and 0.1% Formic Acid	183.8 seconds	40023050
Life_New = RP Waters ACQUITY UPLC HSS T3 C18 with Water:(30:70 MeOH:ACN) and 0.1% Formic Acid	301.4 seconds	40023050
RIKEN = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	382.4 seconds	40023050
Eawag_XBridgeC18 = XBridge C18 3.5u 2.1x50 mm with Water:MeOH and 0.1% Formic Acid	721.3 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	592.1 seconds	40023050
HILIC_BDD_2 = Merck SeQuant ZIC-HILIC with ACN(0.1% formic acid):water(16 mM ammonium formate)	87.4 seconds	40023050
UniToyama_Atlantis = RP Waters Atlantis T3 (2.1 x 150 mm, 5 um) with ACN:Water and 0.1% Formic Acid	1448.8 seconds	40023050
BDD_C18 = Hypersil Gold 1.9µm C18 with Water:ACN and 0.1% Formic Acid	493.6 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	1407.4 seconds	40023050
SNU_RIKEN_POS = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	509.2 seconds	40023050
RPMMFDA = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	409.5 seconds	40023050
MTBLS87 = Merck SeQuant ZIC-pHILIC column with ACN:Water and :ammonium carbonate	476.0 seconds	40023050
KI_GIAR_zic_HILIC_pH2_7 = Merck SeQuant ZIC-HILIC with ACN:Water and 0.1% FA	459.5 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	8.2 seconds	40023050

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
(Z)-3-Methyl-4-decenoic acid	CCCCC\C=C/C(C)CC(O)=O	2353.4	Standard polar	33892256
(Z)-3-Methyl-4-decenoic acid	CCCCC\C=C/C(C)CC(O)=O	1367.5	Standard non polar	33892256
(Z)-3-Methyl-4-decenoic acid	CCCCC\C=C/C(C)CC(O)=O	1422.1	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
(Z)-3-Methyl-4-decenoic acid,1TMS,isomer #1	CCCCC/C=C\C(C)CC(=O)O[Si](C)(C)C	1453.0	Semi standard non polar	33892256
(Z)-3-Methyl-4-decenoic acid,1TBDMS,isomer #1	CCCCC/C=C\C(C)CC(=O)O[Si](C)(C)C(C)(C)C	1681.2	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)-3-Methyl-4-decenoic acid GC-MS (Non-derivatized) - 70eV, Positive	splash10-05dm-9500000000-48aa3af490a04a522bfa	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - (Z)-3-Methyl-4-decenoic acid GC-MS (1 TMS) - 70eV, Positive	splash10-00g3-9410000000-d9943400216e322745ef	2017-10-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - (Z)-3-Methyl-4-decenoic acid GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - (Z)-3-Methyl-4-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)-3-Methyl-4-decenoic acid 10V, Positive-QTOF	splash10-00kr-1900000000-592afcdf1c7d06f153fb	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (Z)-3-Methyl-4-decenoic acid 20V, Positive-QTOF	splash10-0019-7900000000-61f5a4ded3194a78ba28	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (Z)-3-Methyl-4-decenoic acid 40V, Positive-QTOF	splash10-0006-9000000000-cbdfc554988a70b06086	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (Z)-3-Methyl-4-decenoic acid 10V, Negative-QTOF	splash10-001r-0900000000-487597f2cfc6a17d6cf0	2016-08-04	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (Z)-3-Methyl-4-decenoic acid 20V, Negative-QTOF	splash10-001r-1900000000-50003d070c5519b1ecd4	2016-08-04	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (Z)-3-Methyl-4-decenoic acid 40V, Negative-QTOF	splash10-0a4i-9500000000-1408f36fd2f62af19c01	2016-08-04	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (Z)-3-Methyl-4-decenoic acid 10V, Positive-QTOF	splash10-00ls-9200000000-dd5d09b0dae925e18f0e	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (Z)-3-Methyl-4-decenoic acid 20V, Positive-QTOF	splash10-066r-9000000000-9667525eae6de7d8773c	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (Z)-3-Methyl-4-decenoic acid 40V, Positive-QTOF	splash10-0a4l-9000000000-ad67bbed87c7367eb258	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (Z)-3-Methyl-4-decenoic acid 10V, Negative-QTOF	splash10-00lr-0900000000-935830698168ebed680f	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (Z)-3-Methyl-4-decenoic acid 20V, Negative-QTOF	splash10-00lr-1900000000-7818293c799f679b3912	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (Z)-3-Methyl-4-decenoic acid 40V, Negative-QTOF	splash10-052f-9100000000-eaca320c004086c46701	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+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

Extracellular
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

FDB003065

KNApSAcK ID

Not Available

Chemspider ID

35013311

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

131751127

PDB ID

Not Available

ChEBI ID

171835

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

Simons K, Toomre D: Lipid rafts and signal transduction. Nat Rev Mol Cell Biol. 2000 Oct;1(1):31-9. [PubMed:11413487 ]
Watson AD: Thematic review series: systems biology approaches to metabolic and cardiovascular disorders. Lipidomics: a global approach to lipid analysis in biological systems. J Lipid Res. 2006 Oct;47(10):2101-11. Epub 2006 Aug 10. [PubMed:16902246 ]
Sethi JK, Vidal-Puig AJ: Thematic review series: adipocyte biology. Adipose tissue function and plasticity orchestrate nutritional adaptation. J Lipid Res. 2007 Jun;48(6):1253-62. Epub 2007 Mar 20. [PubMed:17374880 ]
Lingwood D, Simons K: Lipid rafts as a membrane-organizing principle. Science. 2010 Jan 1;327(5961):46-50. doi: 10.1126/science.1174621. [PubMed:20044567 ]
(). Yannai, Shmuel. (2004) Dictionary of food compounds with CD-ROM: Additives, flavors, and ingredients. Boca Raton: Chapman & Hall/CRC.. .
Gunstone, Frank D., John L. Harwood, and Albert J. Dijkstra (2007). The lipid handbook with CD-ROM. CRC Press.

Showing metabocard for (Z)-3-Methyl-4-decenoic acid (HMDB0031063)

MOL for HMDB0031063 ((Z)-3-Methyl-4-decenoic acid)

3D MOL for HMDB0031063 ((Z)-3-Methyl-4-decenoic acid)

3D SDF for HMDB0031063 ((Z)-3-Methyl-4-decenoic acid)

3D-SDF for HMDB0031063 ((Z)-3-Methyl-4-decenoic acid)

PDB for HMDB0031063 ((Z)-3-Methyl-4-decenoic acid)

3D PDB for HMDB0031063 ((Z)-3-Methyl-4-decenoic acid)

SMILES for HMDB0031063 ((Z)-3-Methyl-4-decenoic acid)

INCHI for HMDB0031063 ((Z)-3-Methyl-4-decenoic acid)

Structure for HMDB0031063 ((Z)-3-Methyl-4-decenoic acid)

3D Structure for HMDB0031063 ((Z)-3-Methyl-4-decenoic acid)

Predicted Collision Cross Sections

Predicted Retention Times

Underivatized

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra

IR Spectra