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

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Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2012-09-11 17:40:45 UTC
Update Date2023-02-21 17:19:52 UTC
HMDB IDHMDB0031063
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
Data?1676999992
MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

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


  Mrv0541 05061305422D          

 13 12  0  0  0  0            999 V2000
   -0.1914   -0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8099    0.5230    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5230   -1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2375   -0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9520   -1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6664   -0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3809   -1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0954   -0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3809    0.5230    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0954    0.1105    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3809    1.3480    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0954    1.7605    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6664    1.7605    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  3  1  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  2  0  0  0  0
 10  2  1  0  0  0  0
 10  8  1  0  0  0  0
 10  9  1  0  0  0  0
 11  9  1  0  0  0  0
 12 11  2  0  0  0  0
 13 11  1  0  0  0  0
M  END
Download

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

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
Download

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


  Mrv0541 05061305422D          

 13 12  0  0  0  0            999 V2000
   -0.1914   -0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8099    0.5230    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5230   -1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2375   -0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9520   -1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6664   -0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3809   -1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0954   -0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3809    0.5230    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0954    0.1105    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3809    1.3480    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0954    1.7605    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6664    1.7605    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  3  1  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  2  0  0  0  0
 10  2  1  0  0  0  0
 10  8  1  0  0  0  0
 10  9  1  0  0  0  0
 11  9  1  0  0  0  0
 12 11  2  0  0  0  0
 13 11  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0031063

> <DATABASE_NAME>
hmdb

> <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

> <FORMULA>
C11H20O2

> <MOLECULAR_WEIGHT>
184.2753

> <EXACT_MASS>
184.146329884

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_AVERAGE_POLARIZABILITY>
21.933330608988843

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(4Z)-3-methyldec-4-enoic acid

> <ALOGPS_LOGP>
3.99

> <JCHEM_LOGP>
3.5142682273333334

> <ALOGPS_LOGS>
-3.32

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.933551175913147

> <JCHEM_POLAR_SURFACE_AREA>
37.3

> <JCHEM_REFRACTIVITY>
55.1428

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
8.73e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(4Z)-3-methyldec-4-enoic acid

> <JCHEM_VEBER_RULE>
1

$$$$
Download

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

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

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

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

CCCCC\C=C/C(C)CC(O)=O
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INCHI for HMDB0031063 ((Z)-3-Methyl-4-decenoic acid)

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-
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View in JSmolView Stereo Labels
Synonyms
ValueSource
(Z)-3-Methyl-4-decenoateGenerator
(4Z)-3-Methyldec-4-enoateHMDB
Chemical FormulaC11H20O2
Average Molecular Weight184.2753
Monoisotopic Molecular Weight184.146329884
IUPAC Name(4Z)-3-methyldec-4-enoic acid
Traditional Name(4Z)-3-methyldec-4-enoic acid
CAS Registry Number24404-67-9
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 KeyWZZXDQPNKLAUNI-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.
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
  • 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 FrameworkAliphatic acyclic compounds
External DescriptorsNot Available
Ontology
Physiological effectNot Available
Disposition
Biological locationRoute of exposureSource
Process
Naturally occurring process
Role
Biological roleIndustrial application
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
Water Solubility0.087 g/LALOGPS
logP3.99ALOGPS
logP3.51ChemAxon
logS-3.3ALOGPS
pKa (Strongest Acidic)4.93ChemAxon
Physiological Charge-1ChemAxon
Hydrogen Acceptor Count2ChemAxon
Hydrogen Donor Count1ChemAxon
Polar Surface Area37.3 ŲChemAxon
Rotatable Bond Count7ChemAxon
Refractivity55.14 m³·mol⁻¹ChemAxon
Polarizability21.93 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
DarkChem[M+H]+147.81531661259
DarkChem[M-H]-144.68331661259
DeepCCS[M+H]+149.48130932474
DeepCCS[M-H]-145.45830932474
DeepCCS[M-2H]-182.44830932474
DeepCCS[M+Na]+158.31530932474
AllCCS[M+H]+147.832859911
AllCCS[M+H-H2O]+144.032859911
AllCCS[M+NH4]+151.432859911
AllCCS[M+Na]+152.432859911
AllCCS[M-H]-148.932859911
AllCCS[M+Na-2H]-150.532859911
AllCCS[M+HCOO]-152.332859911

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
(Z)-3-Methyl-4-decenoic acidCCCCC\C=C/C(C)CC(O)=O2353.4Standard polar33892256
(Z)-3-Methyl-4-decenoic acidCCCCC\C=C/C(C)CC(O)=O1367.5Standard non polar33892256
(Z)-3-Methyl-4-decenoic acidCCCCC\C=C/C(C)CC(O)=O1422.1Semi standard non polar33892256

Derivatized

Derivative Name / StructureSMILESKovats RI ValueColumn TypeReference
(Z)-3-Methyl-4-decenoic acid,1TMS,isomer #1CCCCC/C=C\C(C)CC(=O)O[Si](C)(C)C1453.0Semi standard non polar33892256
(Z)-3-Methyl-4-decenoic acid,1TBDMS,isomer #1CCCCC/C=C\C(C)CC(=O)O[Si](C)(C)C(C)(C)C1681.2Semi standard non polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted GC-MSPredicted GC-MS Spectrum - (Z)-3-Methyl-4-decenoic acid GC-MS (Non-derivatized) - 70eV, Positivesplash10-05dm-9500000000-48aa3af490a04a522bfa2017-09-01Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - (Z)-3-Methyl-4-decenoic acid GC-MS (1 TMS) - 70eV, Positivesplash10-00g3-9410000000-d9943400216e322745ef2017-10-06Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - (Z)-3-Methyl-4-decenoic acid GC-MS (Non-derivatized) - 70eV, PositiveNot Available2021-10-12Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - (Z)-3-Methyl-4-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)-3-Methyl-4-decenoic acid 10V, Positive-QTOFsplash10-00kr-1900000000-592afcdf1c7d06f153fb2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - (Z)-3-Methyl-4-decenoic acid 20V, Positive-QTOFsplash10-0019-7900000000-61f5a4ded3194a78ba282016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - (Z)-3-Methyl-4-decenoic acid 40V, Positive-QTOFsplash10-0006-9000000000-cbdfc554988a70b060862016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - (Z)-3-Methyl-4-decenoic acid 10V, Negative-QTOFsplash10-001r-0900000000-487597f2cfc6a17d6cf02016-08-04Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - (Z)-3-Methyl-4-decenoic acid 20V, Negative-QTOFsplash10-001r-1900000000-50003d070c5519b1ecd42016-08-04Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - (Z)-3-Methyl-4-decenoic acid 40V, Negative-QTOFsplash10-0a4i-9500000000-1408f36fd2f62af19c012016-08-04Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - (Z)-3-Methyl-4-decenoic acid 10V, Positive-QTOFsplash10-00ls-9200000000-dd5d09b0dae925e18f0e2021-09-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - (Z)-3-Methyl-4-decenoic acid 20V, Positive-QTOFsplash10-066r-9000000000-9667525eae6de7d8773c2021-09-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - (Z)-3-Methyl-4-decenoic acid 40V, Positive-QTOFsplash10-0a4l-9000000000-ad67bbed87c7367eb2582021-09-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - (Z)-3-Methyl-4-decenoic acid 10V, Negative-QTOFsplash10-00lr-0900000000-935830698168ebed680f2021-09-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - (Z)-3-Methyl-4-decenoic acid 20V, Negative-QTOFsplash10-00lr-1900000000-7818293c799f679b39122021-09-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - (Z)-3-Methyl-4-decenoic acid 40V, Negative-QTOFsplash10-052f-9100000000-eaca320c004086c467012021-09-24Wishart LabView Spectrum

IR Spectra

Spectrum TypeDescriptionDeposition DateSourceView
Predicted IR SpectrumIR Ion Spectrum (Predicted IRIS Spectrum, Adduct: [M-H]-)2023-02-03FELIX labView Spectrum
Predicted IR SpectrumIR Ion Spectrum (Predicted IRIS Spectrum, Adduct: [M+H]+)2023-02-03FELIX labView Spectrum
Predicted IR SpectrumIR Ion Spectrum (Predicted IRIS Spectrum, Adduct: [M+Na]+)2023-02-03FELIX labView Spectrum
Biological Properties
Cellular Locations
  • Extracellular
  • Membrane
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 IDFDB003065
KNApSAcK IDNot Available
Chemspider ID35013311
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound131751127
PDB IDNot Available
ChEBI ID171835
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. Simons K, Toomre D: Lipid rafts and signal transduction. Nat Rev Mol Cell Biol. 2000 Oct;1(1):31-9. [PubMed:11413487 ]
  2. 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 ]
  3. 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 ]
  4. 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 ]
  5. (). Yannai, Shmuel. (2004) Dictionary of food compounds with CD-ROM: Additives, flavors, and ingredients. Boca Raton: Chapman & Hall/CRC.. .
  6. Gunstone, Frank D., John L. Harwood, and Albert J. Dijkstra (2007). The lipid handbook with CD-ROM. CRC Press.