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Showing metabocard for xi-3-Methyldodecane (HMDB0037828)

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Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2012-09-11 23:05:11 UTC
Update Date2022-03-07 02:55:31 UTC
HMDB IDHMDB0037828
Secondary Accession Numbers
  • HMDB37828
Metabolite Identification
Common Namexi-3-Methyldodecane
Descriptionxi-3-Methyldodecane 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-methyldodecane is considered to be a hydrocarbon. xi-3-Methyldodecane has been detected, but not quantified in, nuts and pulses. This could make XI-3-methyldodecane a potential biomarker for the consumption of these foods. Based on a literature review very few articles have been published on xi-3-Methyldodecane.
Structure
Data?1563863094
MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0037828 (xi-3-Methyldodecane)


  Mrv0541 05061310022D          

 13 12  0  0  0  0            999 V2000
    3.1086   -2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9677   -1.7309    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5388   -0.9059    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8230   -1.7309    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2533   -2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5375   -2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2520   -1.7309    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9664   -2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6809   -1.7309    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3954   -2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1099   -1.7309    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8243   -2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5388   -1.7309    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 10  1  0  0  0  0
 12 11  1  0  0  0  0
 13  3  1  0  0  0  0
 13  5  1  0  0  0  0
 13 12  1  0  0  0  0
M  END
Download

3D MOL for HMDB0037828 (xi-3-Methyldodecane)

HMDB0037828
     RDKit          3D
xi-3-Methyldodecane
 41 40  0  0  0  0  0  0  0  0999 V2000
   -6.3880   -0.7283    0.2161 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8924   -0.9670    0.2718 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2185    0.3528    0.4175 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7177    0.2629    0.4860 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1158   -0.3611   -0.7433 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6083   -0.4442   -0.6532 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0276    0.9040   -0.4994 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5316    0.8716   -0.4135 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0249    0.0774    0.7473 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5268    0.0396    0.8515 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0966    1.4324    1.0082 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1637   -0.6871   -0.3101 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6707   -0.7123   -0.1839 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9164   -1.7086    0.0498 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7823   -0.3409    1.1822 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6835   -0.0744   -0.6196 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7146   -1.5909    1.1827 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6213   -1.4989   -0.6609 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5604    1.0187   -0.3989 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5688    0.8099    1.3705 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3803   -0.2764    1.3828 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3434    1.3042    0.5609 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3448    0.2190   -1.6604 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4816   -1.3870   -0.9250 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2786   -1.1569    0.1237 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2708   -0.8916   -1.6313 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3288    1.6383   -1.2270 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3121    1.2930    0.5071 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9204    1.8938   -0.4629 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8746    0.3278   -1.3424 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6354   -0.9539    0.7159 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6485    0.5498    1.6799 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7828   -0.5227    1.7732 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4962    1.9401    1.7900 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1016    1.9745    0.0449 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1282    1.3163    1.4226 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9023   -0.1049   -1.2267 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7898   -1.6966   -0.4497 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1343   -1.5103   -0.7666 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1229    0.2842   -0.4556 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9491   -0.8964    0.8919 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
  9 10  1  0
 10 11  1  0
 10 12  1  0
 12 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
  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
 11 34  1  0
 11 35  1  0
 11 36  1  0
 12 37  1  0
 12 38  1  0
 13 39  1  0
 13 40  1  0
 13 41  1  0
M  END
Download

3D SDF for HMDB0037828 (xi-3-Methyldodecane)


  Mrv0541 05061310022D          

 13 12  0  0  0  0            999 V2000
    3.1086   -2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9677   -1.7309    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5388   -0.9059    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8230   -1.7309    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2533   -2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5375   -2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2520   -1.7309    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9664   -2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6809   -1.7309    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3954   -2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1099   -1.7309    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8243   -2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5388   -1.7309    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 10  1  0  0  0  0
 12 11  1  0  0  0  0
 13  3  1  0  0  0  0
 13  5  1  0  0  0  0
 13 12  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0037828

> <DATABASE_NAME>
hmdb

> <SMILES>
CCCCCCCCCC(C)CC

> <INCHI_IDENTIFIER>
InChI=1S/C13H28/c1-4-6-7-8-9-10-11-12-13(3)5-2/h13H,4-12H2,1-3H3

> <INCHI_KEY>
GRJUENNHVNYCHD-UHFFFAOYSA-N

> <FORMULA>
C13H28

> <MOLECULAR_WEIGHT>
184.3614

> <EXACT_MASS>
184.219100896

> <JCHEM_ACCEPTOR_COUNT>
0

> <JCHEM_AVERAGE_POLARIZABILITY>
26.54437700458712

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
3-methyldodecane

> <ALOGPS_LOGP>
7.41

> <JCHEM_LOGP>
6.0855689790000005

> <ALOGPS_LOGS>
-6.26

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_POLAR_SURFACE_AREA>
0

> <JCHEM_REFRACTIVITY>
61.562799999999996

> <JCHEM_ROTATABLE_BOND_COUNT>
9

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.02e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
3-methyldodecane

> <JCHEM_VEBER_RULE>
1

$$$$
Download

3D-SDF for HMDB0037828 (xi-3-Methyldodecane)

HMDB0037828
     RDKit          3D
xi-3-Methyldodecane
 41 40  0  0  0  0  0  0  0  0999 V2000
   -6.3880   -0.7283    0.2161 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8924   -0.9670    0.2718 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2185    0.3528    0.4175 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7177    0.2629    0.4860 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1158   -0.3611   -0.7433 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6083   -0.4442   -0.6532 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0276    0.9040   -0.4994 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5316    0.8716   -0.4135 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0249    0.0774    0.7473 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5268    0.0396    0.8515 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0966    1.4324    1.0082 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1637   -0.6871   -0.3101 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6707   -0.7123   -0.1839 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9164   -1.7086    0.0498 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7823   -0.3409    1.1822 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6835   -0.0744   -0.6196 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7146   -1.5909    1.1827 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6213   -1.4989   -0.6609 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5604    1.0187   -0.3989 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5688    0.8099    1.3705 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3803   -0.2764    1.3828 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3434    1.3042    0.5609 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3448    0.2190   -1.6604 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4816   -1.3870   -0.9250 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2786   -1.1569    0.1237 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2708   -0.8916   -1.6313 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3288    1.6383   -1.2270 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3121    1.2930    0.5071 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9204    1.8938   -0.4629 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8746    0.3278   -1.3424 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6354   -0.9539    0.7159 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6485    0.5498    1.6799 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7828   -0.5227    1.7732 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4962    1.9401    1.7900 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1016    1.9745    0.0449 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1282    1.3163    1.4226 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9023   -0.1049   -1.2267 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7898   -1.6966   -0.4497 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1343   -1.5103   -0.7666 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1229    0.2842   -0.4556 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9491   -0.8964    0.8919 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
  9 10  1  0
 10 11  1  0
 10 12  1  0
 12 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
  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
 11 34  1  0
 11 35  1  0
 11 36  1  0
 12 37  1  0
 12 38  1  0
 13 39  1  0
 13 40  1  0
 13 41  1  0
M  END
Download

PDB for HMDB0037828 (xi-3-Methyldodecane)

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       5.803  -4.001   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      20.473  -3.231   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      17.806  -1.691   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       7.136  -3.231   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      19.139  -4.001   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       8.470  -4.001   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       9.804  -3.231   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      11.137  -4.001   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      12.471  -3.231   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      13.805  -4.001   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      15.138  -3.231   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      16.472  -4.001   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      17.806  -3.231   0.000  0.00  0.00           C+0
CONECT    1    4                                                            
CONECT    2    5                                                            
CONECT    3   13                                                            
CONECT    4    1    6                                                       
CONECT    5    2   13                                                       
CONECT    6    4    7                                                       
CONECT    7    6    8                                                       
CONECT    8    7    9                                                       
CONECT    9    8   10                                                       
CONECT   10    9   11                                                       
CONECT   11   10   12                                                       
CONECT   12   11   13                                                       
CONECT   13    3    5   12                                                  
MASTER        0    0    0    0    0    0    0    0   13    0   24    0
END
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3D PDB for HMDB0037828 (xi-3-Methyldodecane)

COMPND    HMDB0037828
HETATM    1  C1  UNL     1      -6.388  -0.728   0.216  1.00  0.00           C  
HETATM    2  C2  UNL     1      -4.892  -0.967   0.272  1.00  0.00           C  
HETATM    3  C3  UNL     1      -4.218   0.353   0.417  1.00  0.00           C  
HETATM    4  C4  UNL     1      -2.718   0.263   0.486  1.00  0.00           C  
HETATM    5  C5  UNL     1      -2.116  -0.361  -0.743  1.00  0.00           C  
HETATM    6  C6  UNL     1      -0.608  -0.444  -0.653  1.00  0.00           C  
HETATM    7  C7  UNL     1       0.028   0.904  -0.499  1.00  0.00           C  
HETATM    8  C8  UNL     1       1.532   0.872  -0.414  1.00  0.00           C  
HETATM    9  C9  UNL     1       2.025   0.077   0.747  1.00  0.00           C  
HETATM   10  C10 UNL     1       3.527   0.040   0.852  1.00  0.00           C  
HETATM   11  C11 UNL     1       4.097   1.432   1.008  1.00  0.00           C  
HETATM   12  C12 UNL     1       4.164  -0.687  -0.310  1.00  0.00           C  
HETATM   13  C13 UNL     1       5.671  -0.712  -0.184  1.00  0.00           C  
HETATM   14  H1  UNL     1      -6.916  -1.709   0.050  1.00  0.00           H  
HETATM   15  H2  UNL     1      -6.782  -0.341   1.182  1.00  0.00           H  
HETATM   16  H3  UNL     1      -6.683  -0.074  -0.620  1.00  0.00           H  
HETATM   17  H4  UNL     1      -4.715  -1.591   1.183  1.00  0.00           H  
HETATM   18  H5  UNL     1      -4.621  -1.499  -0.661  1.00  0.00           H  
HETATM   19  H6  UNL     1      -4.560   1.019  -0.399  1.00  0.00           H  
HETATM   20  H7  UNL     1      -4.569   0.810   1.370  1.00  0.00           H  
HETATM   21  H8  UNL     1      -2.380  -0.276   1.383  1.00  0.00           H  
HETATM   22  H9  UNL     1      -2.343   1.304   0.561  1.00  0.00           H  
HETATM   23  H10 UNL     1      -2.345   0.219  -1.660  1.00  0.00           H  
HETATM   24  H11 UNL     1      -2.482  -1.387  -0.925  1.00  0.00           H  
HETATM   25  H12 UNL     1      -0.279  -1.157   0.124  1.00  0.00           H  
HETATM   26  H13 UNL     1      -0.271  -0.892  -1.631  1.00  0.00           H  
HETATM   27  H14 UNL     1      -0.329   1.638  -1.227  1.00  0.00           H  
HETATM   28  H15 UNL     1      -0.312   1.293   0.507  1.00  0.00           H  
HETATM   29  H16 UNL     1       1.920   1.894  -0.463  1.00  0.00           H  
HETATM   30  H17 UNL     1       1.875   0.328  -1.342  1.00  0.00           H  
HETATM   31  H18 UNL     1       1.635  -0.954   0.716  1.00  0.00           H  
HETATM   32  H19 UNL     1       1.649   0.550   1.680  1.00  0.00           H  
HETATM   33  H20 UNL     1       3.783  -0.523   1.773  1.00  0.00           H  
HETATM   34  H21 UNL     1       3.496   1.940   1.790  1.00  0.00           H  
HETATM   35  H22 UNL     1       4.102   1.975   0.045  1.00  0.00           H  
HETATM   36  H23 UNL     1       5.128   1.316   1.423  1.00  0.00           H  
HETATM   37  H24 UNL     1       3.902  -0.105  -1.227  1.00  0.00           H  
HETATM   38  H25 UNL     1       3.790  -1.697  -0.450  1.00  0.00           H  
HETATM   39  H26 UNL     1       6.134  -1.510  -0.767  1.00  0.00           H  
HETATM   40  H27 UNL     1       6.123   0.284  -0.456  1.00  0.00           H  
HETATM   41  H28 UNL     1       5.949  -0.896   0.892  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   25   26
CONECT    7    8   27   28
CONECT    8    9   29   30
CONECT    9   10   31   32
CONECT   10   11   12   33
CONECT   11   34   35   36
CONECT   12   13   37   38
CONECT   13   39   40   41
END
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SMILES for HMDB0037828 (xi-3-Methyldodecane)

CCCCCCCCCC(C)CC
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INCHI for HMDB0037828 (xi-3-Methyldodecane)

InChI=1S/C13H28/c1-4-6-7-8-9-10-11-12-13(3)5-2/h13H,4-12H2,1-3H3
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View in JSmolView Stereo Labels
SynonymsNot Available
Chemical FormulaC13H28
Average Molecular Weight184.3614
Monoisotopic Molecular Weight184.219100896
IUPAC Name3-methyldodecane
Traditional Name3-methyldodecane
CAS Registry NumberNot Available
SMILES
CCCCCCCCCC(C)CC
InChI Identifier
InChI=1S/C13H28/c1-4-6-7-8-9-10-11-12-13(3)5-2/h13H,4-12H2,1-3H3
InChI KeyGRJUENNHVNYCHD-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
PropertyValueSource
Water Solubility0.0001 g/LALOGPS
logP7.41ALOGPS
logP6.09ChemAxon
logS-6.3ALOGPS
Physiological Charge0ChemAxon
Hydrogen Acceptor Count0ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area0 ŲChemAxon
Rotatable Bond Count9ChemAxon
Refractivity61.56 m³·mol⁻¹ChemAxon
Polarizability26.54 ųChemAxon
Number of Rings0ChemAxon
BioavailabilityYesChemAxon
Rule of FiveNoChemAxon
Ghose FilterNoChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleNoChemAxon
Predicted Chromatographic Properties

Predicted Collision Cross Sections

PredictorAdduct TypeCCS Value (Å2)Reference
DarkChem[M+H]+147.72331661259
DarkChem[M-H]-147.2331661259
DeepCCS[M+H]+155.69730932474
DeepCCS[M-H]-151.9530932474
DeepCCS[M-2H]-189.56930932474
DeepCCS[M+Na]+165.08230932474
AllCCS[M+H]+154.432859911
AllCCS[M+H-H2O]+150.732859911
AllCCS[M+NH4]+157.932859911
AllCCS[M+Na]+158.932859911
AllCCS[M-H]-156.332859911
AllCCS[M+Na-2H]-158.132859911
AllCCS[M+HCOO]-160.132859911

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
xi-3-MethyldodecaneCCCCCCCCCC(C)CC1264.0Standard polar33892256
xi-3-MethyldodecaneCCCCCCCCCC(C)CC1268.4Standard non polar33892256
xi-3-MethyldodecaneCCCCCCCCCC(C)CC1279.2Semi standard non polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted GC-MSPredicted GC-MS Spectrum - xi-3-Methyldodecane GC-MS (Non-derivatized) - 70eV, Positivesplash10-0a6u-9500000000-ac3833650a54bb47da2e2017-09-01Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - xi-3-Methyldodecane GC-MS (Non-derivatized) - 70eV, PositiveNot Available2021-10-12Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - xi-3-Methyldodecane 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-3-Methyldodecane 10V, Positive-QTOFsplash10-000i-1900000000-4bd64934a44e2cc3379a2016-08-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - xi-3-Methyldodecane 20V, Positive-QTOFsplash10-000i-6900000000-8bd716d85daa7e99ca8d2016-08-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - xi-3-Methyldodecane 40V, Positive-QTOFsplash10-0a4l-9100000000-f9ed0da678abf043a0632016-08-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - xi-3-Methyldodecane 10V, Negative-QTOFsplash10-001i-0900000000-85ddb5340f40509dac7d2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - xi-3-Methyldodecane 20V, Negative-QTOFsplash10-001i-0900000000-3ebc3c1daf40ba529f022016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - xi-3-Methyldodecane 40V, Negative-QTOFsplash10-067i-7900000000-5ec041b0e9d54bf33b5a2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - xi-3-Methyldodecane 10V, Positive-QTOFsplash10-0079-9400000000-bfc3943614ec2f0373cc2021-09-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - xi-3-Methyldodecane 20V, Positive-QTOFsplash10-0ab9-9000000000-295960c7740d4b08be292021-09-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - xi-3-Methyldodecane 40V, Positive-QTOFsplash10-052f-9000000000-73eabe2461e47387ebb02021-09-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - xi-3-Methyldodecane 10V, Negative-QTOFsplash10-001i-0900000000-db390682349bf97573f32021-09-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - xi-3-Methyldodecane 20V, Negative-QTOFsplash10-001i-0900000000-db390682349bf97573f32021-09-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - xi-3-Methyldodecane 40V, Negative-QTOFsplash10-01sj-6900000000-b121fe473b710b1230032021-09-24Wishart LabView Spectrum
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 IDFDB016977
KNApSAcK IDNot Available
Chemspider ID26485
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound28469
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.. .