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Showing metabocard for xi-3-Methyldecane (HMDB0037267)

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Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2012-09-11 22:30:38 UTC
Update Date2022-03-07 02:55:15 UTC
HMDB IDHMDB0037267
Secondary Accession Numbers
  • HMDB37267
Metabolite Identification
Common Namexi-3-Methyldecane
Descriptionxi-3-Methyldecane belongs to the class of organic compounds known as branched alkanes. These are acyclic branched hydrocarbons having the general formula CnH2n+2. Thus, XI-3-methyldecane is considered to be a hydrocarbon. xi-3-Methyldecane has been detected, but not quantified in, a few different foods, such as fruits, herbs and spices, and pulses. This could make XI-3-methyldecane a potential biomarker for the consumption of these foods. Based on a literature review very few articles have been published on xi-3-Methyldecane.
Structure
Data?1563863002
MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0037267 (xi-3-Methyldecane)

  Mrv0541 05061309402D          

 11 10  0  0  0  0            999 V2000
    1.8711   -1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3013   -1.0164    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8724   -0.1914    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5855   -1.0164    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5868   -1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3000   -1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0145   -1.0164    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7289   -1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4434   -1.0164    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1579   -1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8724   -1.0164    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  4  1  1  0  0  0  0
  5  2  1  0  0  0  0
  6  4  1  0  0  0  0
  7  6  1  0  0  0  0
  8  7  1  0  0  0  0
  9  8  1  0  0  0  0
 10  9  1  0  0  0  0
 11  3  1  0  0  0  0
 11  5  1  0  0  0  0
 11 10  1  0  0  0  0
M  END
Download

3D MOL for HMDB0037267 (xi-3-Methyldecane)

HMDB0037267
     RDKit          3D
xi-3-Methyldecane
 35 34  0  0  0  0  0  0  0  0999 V2000
    5.6099    0.4767   -0.0124 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4881   -0.4660    0.3141 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1842    0.1801   -0.0942 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9969   -0.7105    0.2029 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7623    0.0312   -0.2425 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5034   -0.7907    0.0161 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6470    0.0621   -0.4712 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9885   -0.5937   -0.2944 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2976   -0.9101    1.1435 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0317    0.3684   -0.8317 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0097    1.6816   -0.0920 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3433    0.5423    0.8418 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2229    0.0638   -0.8606 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2349    1.4782   -0.2471 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5997   -1.4104   -0.2570 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4452   -0.7431    1.3772 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1846    0.4585   -1.1631 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0169    1.1255    0.4698 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1016   -1.6984   -0.2387 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9849   -0.8443    1.3164 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6275    0.9659    0.3369 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8133    0.1872   -1.3335 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5987   -0.9910    1.1042 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4544   -1.7717   -0.4799 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6106    1.0306    0.0268 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4979    0.2114   -1.5606 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0318   -1.5026   -0.9417 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6142   -0.4228    1.8432 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1558   -2.0245    1.2542 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3443   -0.6352    1.4010 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0361   -0.0874   -0.8705 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7565    0.6012   -1.8963 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4762    1.5978    0.8872 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5168    2.4971   -0.6866 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0447    2.0429    0.1037 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  1  0
  8 10  1  0
 10 11  1  0
  1 12  1  0
  1 13  1  0
  1 14  1  0
  2 15  1  0
  2 16  1  0
  3 17  1  0
  3 18  1  0
  4 19  1  0
  4 20  1  0
  5 21  1  0
  5 22  1  0
  6 23  1  0
  6 24  1  0
  7 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
 11 33  1  0
 11 34  1  0
 11 35  1  0
M  END
Download

3D SDF for HMDB0037267 (xi-3-Methyldecane)

  Mrv0541 05061309402D          

 11 10  0  0  0  0            999 V2000
    1.8711   -1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3013   -1.0164    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8724   -0.1914    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5855   -1.0164    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5868   -1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3000   -1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0145   -1.0164    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7289   -1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4434   -1.0164    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1579   -1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8724   -1.0164    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  4  1  1  0  0  0  0
  5  2  1  0  0  0  0
  6  4  1  0  0  0  0
  7  6  1  0  0  0  0
  8  7  1  0  0  0  0
  9  8  1  0  0  0  0
 10  9  1  0  0  0  0
 11  3  1  0  0  0  0
 11  5  1  0  0  0  0
 11 10  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0037267

> <DATABASE_NAME>
hmdb

> <SMILES>
CCCCCCCC(C)CC

> <INCHI_IDENTIFIER>
InChI=1S/C11H24/c1-4-6-7-8-9-10-11(3)5-2/h11H,4-10H2,1-3H3

> <INCHI_KEY>
JJRUZTXRDDMYGM-UHFFFAOYSA-N

> <FORMULA>
C11H24

> <MOLECULAR_WEIGHT>
156.3083

> <EXACT_MASS>
156.187800768

> <JCHEM_ACCEPTOR_COUNT>
0

> <JCHEM_AVERAGE_POLARIZABILITY>
22.319279273083374

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
3-methyldecane

> <ALOGPS_LOGP>
6.14

> <JCHEM_LOGP>
5.196431649000001

> <ALOGPS_LOGS>
-5.65

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_POLAR_SURFACE_AREA>
0

> <JCHEM_REFRACTIVITY>
52.3608

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
3.50e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
decane, 3-methyl-

> <JCHEM_VEBER_RULE>
1

$$$$
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3D-SDF for HMDB0037267 (xi-3-Methyldecane)

HMDB0037267
     RDKit          3D
xi-3-Methyldecane
 35 34  0  0  0  0  0  0  0  0999 V2000
    5.6099    0.4767   -0.0124 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4881   -0.4660    0.3141 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1842    0.1801   -0.0942 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9969   -0.7105    0.2029 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7623    0.0312   -0.2425 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5034   -0.7907    0.0161 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6470    0.0621   -0.4712 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9885   -0.5937   -0.2944 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2976   -0.9101    1.1435 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0317    0.3684   -0.8317 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0097    1.6816   -0.0920 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3433    0.5423    0.8418 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2229    0.0638   -0.8606 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2349    1.4782   -0.2471 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5997   -1.4104   -0.2570 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4452   -0.7431    1.3772 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1846    0.4585   -1.1631 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0169    1.1255    0.4698 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1016   -1.6984   -0.2387 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9849   -0.8443    1.3164 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6275    0.9659    0.3369 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8133    0.1872   -1.3335 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5987   -0.9910    1.1042 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4544   -1.7717   -0.4799 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6106    1.0306    0.0268 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4979    0.2114   -1.5606 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0318   -1.5026   -0.9417 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6142   -0.4228    1.8432 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1558   -2.0245    1.2542 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3443   -0.6352    1.4010 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0361   -0.0874   -0.8705 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7565    0.6012   -1.8963 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4762    1.5978    0.8872 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5168    2.4971   -0.6866 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0447    2.0429    0.1037 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  1  0
  8 10  1  0
 10 11  1  0
  1 12  1  0
  1 13  1  0
  1 14  1  0
  2 15  1  0
  2 16  1  0
  3 17  1  0
  3 18  1  0
  4 19  1  0
  4 20  1  0
  5 21  1  0
  5 22  1  0
  6 23  1  0
  6 24  1  0
  7 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
 11 33  1  0
 11 34  1  0
 11 35  1  0
M  END
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PDB for HMDB0037267 (xi-3-Methyldecane)

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       3.493  -2.667   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      15.496  -1.897   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      12.828  -0.357   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       4.826  -1.897   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      14.162  -2.667   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       6.160  -2.667   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       7.494  -1.897   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       8.827  -2.667   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      10.161  -1.897   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      11.495  -2.667   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      12.828  -1.897   0.000  0.00  0.00           C+0
CONECT    1    4                                                            
CONECT    2    5                                                            
CONECT    3   11                                                            
CONECT    4    1    6                                                       
CONECT    5    2   11                                                       
CONECT    6    4    7                                                       
CONECT    7    6    8                                                       
CONECT    8    7    9                                                       
CONECT    9    8   10                                                       
CONECT   10    9   11                                                       
CONECT   11    3    5   10                                                  
MASTER        0    0    0    0    0    0    0    0   11    0   20    0
END
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3D PDB for HMDB0037267 (xi-3-Methyldecane)

COMPND    HMDB0037267
HETATM    1  C1  UNL     1       5.610   0.477  -0.012  1.00  0.00           C  
HETATM    2  C2  UNL     1       4.488  -0.466   0.314  1.00  0.00           C  
HETATM    3  C3  UNL     1       3.184   0.180  -0.094  1.00  0.00           C  
HETATM    4  C4  UNL     1       1.997  -0.711   0.203  1.00  0.00           C  
HETATM    5  C5  UNL     1       0.762   0.031  -0.243  1.00  0.00           C  
HETATM    6  C6  UNL     1      -0.503  -0.791   0.016  1.00  0.00           C  
HETATM    7  C7  UNL     1      -1.647   0.062  -0.471  1.00  0.00           C  
HETATM    8  C8  UNL     1      -2.989  -0.594  -0.294  1.00  0.00           C  
HETATM    9  C9  UNL     1      -3.298  -0.910   1.144  1.00  0.00           C  
HETATM   10  C10 UNL     1      -4.032   0.368  -0.832  1.00  0.00           C  
HETATM   11  C11 UNL     1      -4.010   1.682  -0.092  1.00  0.00           C  
HETATM   12  H1  UNL     1       6.343   0.542   0.842  1.00  0.00           H  
HETATM   13  H2  UNL     1       6.223   0.064  -0.861  1.00  0.00           H  
HETATM   14  H3  UNL     1       5.235   1.478  -0.247  1.00  0.00           H  
HETATM   15  H4  UNL     1       4.600  -1.410  -0.257  1.00  0.00           H  
HETATM   16  H5  UNL     1       4.445  -0.743   1.377  1.00  0.00           H  
HETATM   17  H6  UNL     1       3.185   0.459  -1.163  1.00  0.00           H  
HETATM   18  H7  UNL     1       3.017   1.125   0.470  1.00  0.00           H  
HETATM   19  H8  UNL     1       2.102  -1.698  -0.239  1.00  0.00           H  
HETATM   20  H9  UNL     1       1.985  -0.844   1.316  1.00  0.00           H  
HETATM   21  H10 UNL     1       0.628   0.966   0.337  1.00  0.00           H  
HETATM   22  H11 UNL     1       0.813   0.187  -1.334  1.00  0.00           H  
HETATM   23  H12 UNL     1      -0.599  -0.991   1.104  1.00  0.00           H  
HETATM   24  H13 UNL     1      -0.454  -1.772  -0.480  1.00  0.00           H  
HETATM   25  H14 UNL     1      -1.611   1.031   0.027  1.00  0.00           H  
HETATM   26  H15 UNL     1      -1.498   0.211  -1.561  1.00  0.00           H  
HETATM   27  H16 UNL     1      -3.032  -1.503  -0.942  1.00  0.00           H  
HETATM   28  H17 UNL     1      -2.614  -0.423   1.843  1.00  0.00           H  
HETATM   29  H18 UNL     1      -3.156  -2.025   1.254  1.00  0.00           H  
HETATM   30  H19 UNL     1      -4.344  -0.635   1.401  1.00  0.00           H  
HETATM   31  H20 UNL     1      -5.036  -0.087  -0.871  1.00  0.00           H  
HETATM   32  H21 UNL     1      -3.757   0.601  -1.896  1.00  0.00           H  
HETATM   33  H22 UNL     1      -3.476   1.598   0.887  1.00  0.00           H  
HETATM   34  H23 UNL     1      -3.517   2.497  -0.687  1.00  0.00           H  
HETATM   35  H24 UNL     1      -5.045   2.043   0.104  1.00  0.00           H  
CONECT    1    2   12   13   14
CONECT    2    3   15   16
CONECT    3    4   17   18
CONECT    4    5   19   20
CONECT    5    6   21   22
CONECT    6    7   23   24
CONECT    7    8   25   26
CONECT    8    9   10   27
CONECT    9   28   29   30
CONECT   10   11   31   32
CONECT   11   33   34   35
END
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SMILES for HMDB0037267 (xi-3-Methyldecane)

CCCCCCCC(C)CC
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INCHI for HMDB0037267 (xi-3-Methyldecane)

InChI=1S/C11H24/c1-4-6-7-8-9-10-11(3)5-2/h11H,4-10H2,1-3H3
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View in JSmolView Stereo Labels
SynonymsNot Available
Chemical FormulaC11H24
Average Molecular Weight156.3083
Monoisotopic Molecular Weight156.187800768
IUPAC Name3-methyldecane
Traditional Namedecane, 3-methyl-
CAS Registry NumberNot Available
SMILES
CCCCCCCC(C)CC
InChI Identifier
InChI=1S/C11H24/c1-4-6-7-8-9-10-11(3)5-2/h11H,4-10H2,1-3H3
InChI KeyJJRUZTXRDDMYGM-UHFFFAOYSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as branched alkanes. These are acyclic branched hydrocarbons having the general formula CnH2n+2.
KingdomOrganic compounds
Super ClassHydrocarbons
ClassSaturated hydrocarbons
Sub ClassAlkanes
Direct ParentBranched alkanes
Alternative ParentsNot Available
Substituents
  • Branched alkane
  • Aliphatic acyclic compound
Molecular FrameworkAliphatic acyclic compounds
External Descriptors
Ontology
Physiological effectNot Available
Disposition
Biological locationRoute of exposureSource
ProcessNot Available
Role
Biological role
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
Predicted Chromatographic Properties
Spectra
Biological Properties
Cellular Locations
  • 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 IDFDB016285
KNApSAcK IDNot Available
Chemspider ID83276
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound92239
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. (). Yannai, Shmuel. (2004) Dictionary of food compounds with CD-ROM: Additives, flavors, and ingredients. Boca Raton: Chapman & Hall/CRC.. .