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Showing metabocard for xi-8-Methyldecanoic acid (HMDB0038237)

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Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2012-09-11 23:31:22 UTC
Update Date2023-02-21 17:26:24 UTC
HMDB IDHMDB0038237
Secondary Accession Numbers
  • HMDB38237
Metabolite Identification
Common Namexi-8-Methyldecanoic acid
Descriptionxi-8-Methyldecanoic acid, also known as anteisoundecanoate, 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 xi-8-Methyldecanoic acid.
Structure
Data?1677000384
MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0038237 (xi-8-Methyldecanoic acid)


  Mrv0541 05061310192D          

 13 12  0  0  0  0            999 V2000
    4.2355    3.2704    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6645    4.0954    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9500    2.8579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8079    2.8579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5224    3.2704    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0934    3.2704    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2368    2.8579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3789    2.8579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9513    3.2704    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6645    3.2704    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6658    2.8579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3802    3.2704    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.6658    2.0329    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  3  1  1  0  0  0  0
  5  4  1  0  0  0  0
  6  4  1  0  0  0  0
  7  5  1  0  0  0  0
  8  6  1  0  0  0  0
  9  7  1  0  0  0  0
 10  2  1  0  0  0  0
 10  3  1  0  0  0  0
 10  8  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 HMDB0038237 (xi-8-Methyldecanoic acid)

HMDB0038237
     RDKit          3D
xi-8-Methyldecanoic acid
 35 34  0  0  0  0  0  0  0  0999 V2000
   -4.4249   -0.2541    0.8028 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1040   -0.3240   -0.6570 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5889   -0.3469   -0.9056 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0921   -1.5837   -0.1908 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9664    0.9313   -0.4813 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5215    1.1268   -0.6602 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4269    0.2149    0.0233 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8368    0.7058   -0.3344 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8832   -0.1578    0.3160 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2462    0.4132   -0.1011 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3508   -0.3493    0.4747 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7512   -1.4322   -0.0167 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9931    0.1248    1.6070 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6504   -0.6963    1.4604 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6786    0.7922    1.1149 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3544   -0.8395    0.9891 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5814    0.5256   -1.1824 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5631   -1.2419   -1.0812 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4528   -0.5171   -1.9911 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6946   -1.3605    0.7964 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9753   -2.2804    0.0092 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4367   -2.2270   -0.8293 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2672    1.2247    0.5675 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4786    1.7447   -1.0934 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2858    2.1845   -0.3120 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2384    1.1312   -1.7457 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3384   -0.8587   -0.2315 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3410    0.3189    1.1224 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9487    1.7564   -0.0001 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9842    0.6772   -1.4272 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8662   -1.1918   -0.0743 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8037   -0.2061    1.4010 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2590    1.4766    0.2145 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3218    0.4363   -1.2123 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0037    0.0820    1.6761 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
  3  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  2  0
 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
  4 20  1  0
  4 21  1  0
  4 22  1  0
  5 23  1  0
  5 24  1  0
  6 25  1  0
  6 26  1  0
  7 27  1  0
  7 28  1  0
  8 29  1  0
  8 30  1  0
  9 31  1  0
  9 32  1  0
 10 33  1  0
 10 34  1  0
 13 35  1  0
M  END
Download

3D SDF for HMDB0038237 (xi-8-Methyldecanoic acid)


  Mrv0541 05061310192D          

 13 12  0  0  0  0            999 V2000
    4.2355    3.2704    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6645    4.0954    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9500    2.8579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8079    2.8579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5224    3.2704    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0934    3.2704    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2368    2.8579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3789    2.8579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9513    3.2704    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6645    3.2704    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6658    2.8579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3802    3.2704    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.6658    2.0329    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  3  1  1  0  0  0  0
  5  4  1  0  0  0  0
  6  4  1  0  0  0  0
  7  5  1  0  0  0  0
  8  6  1  0  0  0  0
  9  7  1  0  0  0  0
 10  2  1  0  0  0  0
 10  3  1  0  0  0  0
 10  8  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>
HMDB0038237

> <DATABASE_NAME>
hmdb

> <SMILES>
CCC(C)CCCCCCC(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C11H22O2/c1-3-10(2)8-6-4-5-7-9-11(12)13/h10H,3-9H2,1-2H3,(H,12,13)

> <INCHI_KEY>
WGKCPRZDCLXOIQ-UHFFFAOYSA-N

> <FORMULA>
C11H22O2

> <MOLECULAR_WEIGHT>
186.2912

> <EXACT_MASS>
186.161979948

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_AVERAGE_POLARIZABILITY>
23.334431600468704

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
8-methyldecanoic acid

> <ALOGPS_LOGP>
4.19

> <JCHEM_LOGP>
3.8761898840000004

> <ALOGPS_LOGS>
-3.78

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA_STRONGEST_ACIDIC>
5.002083947967489

> <JCHEM_POLAR_SURFACE_AREA>
37.3

> <JCHEM_REFRACTIVITY>
54.0262

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.07e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
8-methyldecanoic acid

> <JCHEM_VEBER_RULE>
1

$$$$
Download

3D-SDF for HMDB0038237 (xi-8-Methyldecanoic acid)

HMDB0038237
     RDKit          3D
xi-8-Methyldecanoic acid
 35 34  0  0  0  0  0  0  0  0999 V2000
   -4.4249   -0.2541    0.8028 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1040   -0.3240   -0.6570 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5889   -0.3469   -0.9056 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0921   -1.5837   -0.1908 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9664    0.9313   -0.4813 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5215    1.1268   -0.6602 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4269    0.2149    0.0233 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8368    0.7058   -0.3344 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8832   -0.1578    0.3160 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2462    0.4132   -0.1011 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3508   -0.3493    0.4747 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7512   -1.4322   -0.0167 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9931    0.1248    1.6070 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6504   -0.6963    1.4604 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6786    0.7922    1.1149 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3544   -0.8395    0.9891 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5814    0.5256   -1.1824 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5631   -1.2419   -1.0812 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4528   -0.5171   -1.9911 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6946   -1.3605    0.7964 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9753   -2.2804    0.0092 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4367   -2.2270   -0.8293 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2672    1.2247    0.5675 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4786    1.7447   -1.0934 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2858    2.1845   -0.3120 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2384    1.1312   -1.7457 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3384   -0.8587   -0.2315 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3410    0.3189    1.1224 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9487    1.7564   -0.0001 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9842    0.6772   -1.4272 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8662   -1.1918   -0.0743 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8037   -0.2061    1.4010 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2590    1.4766    0.2145 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3218    0.4363   -1.2123 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0037    0.0820    1.6761 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
  3  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  2  0
 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
  4 20  1  0
  4 21  1  0
  4 22  1  0
  5 23  1  0
  5 24  1  0
  6 25  1  0
  6 26  1  0
  7 27  1  0
  7 28  1  0
  8 29  1  0
  8 30  1  0
  9 31  1  0
  9 32  1  0
 10 33  1  0
 10 34  1  0
 13 35  1  0
M  END
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PDB for HMDB0038237 (xi-8-Methyldecanoic 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       7.906   6.105   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      10.574   7.645   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       9.240   5.335   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      14.575   5.335   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      15.908   6.105   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      13.241   6.105   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      17.242   5.335   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      11.907   5.335   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      18.576   6.105   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      10.574   6.105   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      19.909   5.335   0.000  0.00  0.00           C+0
HETATM   12  O   UNK     0      21.243   6.105   0.000  0.00  0.00           O+0
HETATM   13  O   UNK     0      19.909   3.795   0.000  0.00  0.00           O+0
CONECT    1    3                                                            
CONECT    2   10                                                            
CONECT    3    1   10                                                       
CONECT    4    5    6                                                       
CONECT    5    4    7                                                       
CONECT    6    4    8                                                       
CONECT    7    5    9                                                       
CONECT    8    6   10                                                       
CONECT    9    7   11                                                       
CONECT   10    2    3    8                                                  
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 HMDB0038237 (xi-8-Methyldecanoic acid)

COMPND    HMDB0038237
HETATM    1  C1  UNL     1      -4.425  -0.254   0.803  1.00  0.00           C  
HETATM    2  C2  UNL     1      -4.104  -0.324  -0.657  1.00  0.00           C  
HETATM    3  C3  UNL     1      -2.589  -0.347  -0.906  1.00  0.00           C  
HETATM    4  C4  UNL     1      -2.092  -1.584  -0.191  1.00  0.00           C  
HETATM    5  C5  UNL     1      -1.966   0.931  -0.481  1.00  0.00           C  
HETATM    6  C6  UNL     1      -0.521   1.127  -0.660  1.00  0.00           C  
HETATM    7  C7  UNL     1       0.427   0.215   0.023  1.00  0.00           C  
HETATM    8  C8  UNL     1       1.837   0.706  -0.334  1.00  0.00           C  
HETATM    9  C9  UNL     1       2.883  -0.158   0.316  1.00  0.00           C  
HETATM   10  C10 UNL     1       4.246   0.413  -0.101  1.00  0.00           C  
HETATM   11  C11 UNL     1       5.351  -0.349   0.475  1.00  0.00           C  
HETATM   12  O1  UNL     1       5.751  -1.432  -0.017  1.00  0.00           O  
HETATM   13  O2  UNL     1       5.993   0.125   1.607  1.00  0.00           O  
HETATM   14  H1  UNL     1      -3.650  -0.696   1.460  1.00  0.00           H  
HETATM   15  H2  UNL     1      -4.679   0.792   1.115  1.00  0.00           H  
HETATM   16  H3  UNL     1      -5.354  -0.840   0.989  1.00  0.00           H  
HETATM   17  H4  UNL     1      -4.581   0.526  -1.182  1.00  0.00           H  
HETATM   18  H5  UNL     1      -4.563  -1.242  -1.081  1.00  0.00           H  
HETATM   19  H6  UNL     1      -2.453  -0.517  -1.991  1.00  0.00           H  
HETATM   20  H7  UNL     1      -1.695  -1.360   0.796  1.00  0.00           H  
HETATM   21  H8  UNL     1      -2.975  -2.280   0.009  1.00  0.00           H  
HETATM   22  H9  UNL     1      -1.437  -2.227  -0.829  1.00  0.00           H  
HETATM   23  H10 UNL     1      -2.267   1.225   0.567  1.00  0.00           H  
HETATM   24  H11 UNL     1      -2.479   1.745  -1.093  1.00  0.00           H  
HETATM   25  H12 UNL     1      -0.286   2.185  -0.312  1.00  0.00           H  
HETATM   26  H13 UNL     1      -0.238   1.131  -1.746  1.00  0.00           H  
HETATM   27  H14 UNL     1       0.338  -0.859  -0.231  1.00  0.00           H  
HETATM   28  H15 UNL     1       0.341   0.319   1.122  1.00  0.00           H  
HETATM   29  H16 UNL     1       1.949   1.756  -0.000  1.00  0.00           H  
HETATM   30  H17 UNL     1       1.984   0.677  -1.427  1.00  0.00           H  
HETATM   31  H18 UNL     1       2.866  -1.192  -0.074  1.00  0.00           H  
HETATM   32  H19 UNL     1       2.804  -0.206   1.401  1.00  0.00           H  
HETATM   33  H20 UNL     1       4.259   1.477   0.214  1.00  0.00           H  
HETATM   34  H21 UNL     1       4.322   0.436  -1.212  1.00  0.00           H  
HETATM   35  H22 UNL     1       7.004   0.082   1.676  1.00  0.00           H  
CONECT    1    2   14   15   16
CONECT    2    3   17   18
CONECT    3    4    5   19
CONECT    4   20   21   22
CONECT    5    6   23   24
CONECT    6    7   25   26
CONECT    7    8   27   28
CONECT    8    9   29   30
CONECT    9   10   31   32
CONECT   10   11   33   34
CONECT   11   12   12   13
CONECT   13   35
END
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SMILES for HMDB0038237 (xi-8-Methyldecanoic acid)

CCC(C)CCCCCCC(O)=O
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INCHI for HMDB0038237 (xi-8-Methyldecanoic acid)

InChI=1S/C11H22O2/c1-3-10(2)8-6-4-5-7-9-11(12)13/h10H,3-9H2,1-2H3,(H,12,13)
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View in JSmolView Stereo Labels
Synonyms
ValueSource
XI-8-methyldecanoateGenerator
AnteisoundecanoateHMDB
8-Methyldecanoic acidHMDB
Chemical FormulaC11H22O2
Average Molecular Weight186.2912
Monoisotopic Molecular Weight186.161979948
IUPAC Name8-methyldecanoic acid
Traditional Name8-methyldecanoic acid
CAS Registry NumberNot Available
SMILES
CCC(C)CCCCCCC(O)=O
InChI Identifier
InChI=1S/C11H22O2/c1-3-10(2)8-6-4-5-7-9-11(12)13/h10H,3-9H2,1-2H3,(H,12,13)
InChI KeyWGKCPRZDCLXOIQ-UHFFFAOYSA-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
  • 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
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 Solubility0.031 g/LALOGPS
logP4.19ALOGPS
logP3.88ChemAxon
logS-3.8ALOGPS
pKa (Strongest Acidic)5ChemAxon
Physiological Charge-1ChemAxon
Hydrogen Acceptor Count2ChemAxon
Hydrogen Donor Count1ChemAxon
Polar Surface Area37.3 ŲChemAxon
Rotatable Bond Count8ChemAxon
Refractivity54.03 m³·mol⁻¹ChemAxon
Polarizability23.33 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]+146.56331661259
DarkChem[M-H]-144.69531661259
DeepCCS[M+H]+146.06730932474
DeepCCS[M-H]-142.04630932474
DeepCCS[M-2H]-179.23230932474
DeepCCS[M+Na]+154.93230932474
AllCCS[M+H]+149.232859911
AllCCS[M+H-H2O]+145.532859911
AllCCS[M+NH4]+152.732859911
AllCCS[M+Na]+153.732859911
AllCCS[M-H]-150.532859911
AllCCS[M+Na-2H]-152.032859911
AllCCS[M+HCOO]-153.932859911

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
xi-8-Methyldecanoic acidCCC(C)CCCCCCC(O)=O2305.4Standard polar33892256
xi-8-Methyldecanoic acidCCC(C)CCCCCCC(O)=O1389.9Standard non polar33892256
xi-8-Methyldecanoic acidCCC(C)CCCCCCC(O)=O1464.0Semi standard non polar33892256

Derivatized

Derivative Name / StructureSMILESKovats RI ValueColumn TypeReference
xi-8-Methyldecanoic acid,1TMS,isomer #1CCC(C)CCCCCCC(=O)O[Si](C)(C)C1527.8Semi standard non polar33892256
xi-8-Methyldecanoic acid,1TBDMS,isomer #1CCC(C)CCCCCCC(=O)O[Si](C)(C)C(C)(C)C1765.5Semi standard non polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted GC-MSPredicted GC-MS Spectrum - xi-8-Methyldecanoic acid GC-MS (Non-derivatized) - 70eV, Positivesplash10-0a6r-9400000000-57c589c8da29c33a290f2017-09-01Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - xi-8-Methyldecanoic acid GC-MS (1 TMS) - 70eV, Positivesplash10-0adu-9310000000-cb28fb2b7101d8d06f062017-10-06Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - xi-8-Methyldecanoic 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 - xi-8-Methyldecanoic acid 10V, Positive-QTOFsplash10-014i-0900000000-415853dc9c4e82d1602a2015-04-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - xi-8-Methyldecanoic acid 20V, Positive-QTOFsplash10-014u-5900000000-89dc0f597fa268b2c4af2015-04-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - xi-8-Methyldecanoic acid 40V, Positive-QTOFsplash10-0a4i-9000000000-64fc9688f5eef0cd78052015-04-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - xi-8-Methyldecanoic acid 10V, Negative-QTOFsplash10-000i-0900000000-60cf2359082f4583b61d2015-04-25Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - xi-8-Methyldecanoic acid 20V, Negative-QTOFsplash10-00ku-1900000000-6a7104ce0bbbfb4b1c7f2015-04-25Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - xi-8-Methyldecanoic acid 40V, Negative-QTOFsplash10-052f-9400000000-fb6f874520a0abea53772015-04-25Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - xi-8-Methyldecanoic acid 10V, Positive-QTOFsplash10-06dr-9400000000-f083d6cb201a6c0fb62e2021-09-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - xi-8-Methyldecanoic acid 20V, Positive-QTOFsplash10-0a4i-9000000000-0ab0a97268c35fc567f02021-09-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - xi-8-Methyldecanoic acid 40V, Positive-QTOFsplash10-0a4l-9000000000-a20a6cf58831db95b8122021-09-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - xi-8-Methyldecanoic acid 10V, Negative-QTOFsplash10-000i-0900000000-1d1d4e785d40d3c134c02021-09-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - xi-8-Methyldecanoic acid 20V, Negative-QTOFsplash10-000i-0900000000-08e731c9e321659e1cdb2021-09-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - xi-8-Methyldecanoic acid 40V, Negative-QTOFsplash10-0a4m-9300000000-b15c1f833e0dc3611c492021-09-24Wishart LabView Spectrum

IR Spectra

Spectrum TypeDescriptionDeposition DateSourceView
Predicted IR SpectrumIR Ion Spectrum (Predicted IRIS Spectrum, Adduct: [M-H]-)2023-02-04FELIX labView Spectrum
Predicted IR SpectrumIR Ion Spectrum (Predicted IRIS Spectrum, Adduct: [M+H]+)2023-02-04FELIX labView Spectrum
Predicted IR SpectrumIR Ion Spectrum (Predicted IRIS Spectrum, Adduct: [M+Na]+)2023-02-04FELIX 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 IDFDB017506
KNApSAcK IDNot Available
Chemspider ID20503
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound21813
PDB IDNot Available
ChEBI IDNot Available
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.