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Showing metabocard for 2-methyltridecane (HMDB0062732)

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Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2017-03-23 05:56:21 UTC
Update Date2022-03-07 03:17:58 UTC
HMDB IDHMDB0062732
Secondary Accession Numbers
  • HMDB62732
Metabolite Identification
Common Name2-methyltridecane
Description2-methyltridecane belongs to the class of organic compounds known as branched alkanes. These are acyclic branched hydrocarbons having the general formula CnH2n+2. 2-methyltridecane is possibly neutral.
Structure
Data?1563866353
MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0062732 (2-methyltridecane)


  Mrv1533004201504042D          

 14 13  0  0  0  0            999 V2000
    5.4730    3.9849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1875    3.5724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9020    3.9849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6164    3.5724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3309    3.9849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0454    3.5724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7599    3.9849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4743    3.5724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1888    3.9849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9033    3.5724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6177    3.9849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3322    3.5724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.0467    3.9849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3322    2.7474    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 12 14  1  0  0  0  0
M  END
Download

3D MOL for HMDB0062732 (2-methyltridecane)

HMDB0062732
     RDKit          3D
2-methyltridecane
 44 43  0  0  0  0  0  0  0  0999 V2000
    5.3699    1.0449    0.2500 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3705    0.2508   -1.0257 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4095   -0.9285   -0.9026 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0029   -0.3774   -0.6319 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0228   -1.4967   -0.5030 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5856   -0.9875   -0.2441 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5684   -0.2150    1.0204 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7139    0.3129    1.5346 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4777    1.2781    0.7485 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0270    0.9337   -0.5739 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9587   -0.2739   -0.5340 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1385   -0.0231    0.3773 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0149   -1.2329    0.3791 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8679    1.2098   -0.1119 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8264    2.0068    0.1715 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4209    1.3041    0.5123 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9166    0.4960    1.1074 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3625   -0.1688   -1.2739 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0451    0.9080   -1.8474 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4164   -1.5344   -1.8308 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7452   -1.5670   -0.0798 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0783    0.2527    0.2574 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7034    0.2545   -1.4903 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9913   -2.1692   -1.3608 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2738   -2.0996    0.4053 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3816   -0.2883   -1.0956 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0461   -1.8757   -0.2332 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2730    0.6862    0.9554 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9680   -0.9022    1.8210 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3717   -0.5396    1.9168 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4364    0.8105    2.5401 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3290    1.6674    1.3848 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8271    2.2183    0.6528 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4008    0.8650   -1.4359 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7671    1.7917   -0.8680 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3641   -1.1461   -0.2504 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3213   -0.4307   -1.5699 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8283    0.1792    1.4146 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8561   -1.1078    1.1004 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4516   -1.4641   -0.6158 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4134   -2.0875    0.7497 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7496    1.2570   -1.2226 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9513    1.1552    0.0985 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4197    2.1460    0.3036 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
 11 12  1  0
 12 13  1  0
 12 14  1  0
  1 15  1  0
  1 16  1  0
  1 17  1  0
  2 18  1  0
  2 19  1  0
  3 20  1  0
  3 21  1  0
  4 22  1  0
  4 23  1  0
  5 24  1  0
  5 25  1  0
  6 26  1  0
  6 27  1  0
  7 28  1  0
  7 29  1  0
  8 30  1  0
  8 31  1  0
  9 32  1  0
  9 33  1  0
 10 34  1  0
 10 35  1  0
 11 36  1  0
 11 37  1  0
 12 38  1  0
 13 39  1  0
 13 40  1  0
 13 41  1  0
 14 42  1  0
 14 43  1  0
 14 44  1  0
M  END
Download

3D SDF for HMDB0062732 (2-methyltridecane)


  Mrv1533004201504042D          

 14 13  0  0  0  0            999 V2000
    5.4730    3.9849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1875    3.5724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9020    3.9849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6164    3.5724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3309    3.9849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0454    3.5724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7599    3.9849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4743    3.5724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1888    3.9849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9033    3.5724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6177    3.9849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3322    3.5724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.0467    3.9849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3322    2.7474    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 12 14  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0062732

> <DATABASE_NAME>
hmdb

> <SMILES>
CCCCCCCCCCCC(C)C

> <INCHI_IDENTIFIER>
InChI=1S/C14H30/c1-4-5-6-7-8-9-10-11-12-13-14(2)3/h14H,4-13H2,1-3H3

> <INCHI_KEY>
CJBFZKZYIPBBTO-UHFFFAOYSA-N

> <FORMULA>
C14H30

> <MOLECULAR_WEIGHT>
198.394

> <EXACT_MASS>
198.234750966

> <JCHEM_ACCEPTOR_COUNT>
0

> <JCHEM_ATOM_COUNT>
44

> <JCHEM_AVERAGE_POLARIZABILITY>
28.809550754601233

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-methyltridecane

> <ALOGPS_LOGP>
7.90

> <JCHEM_LOGP>
6.530137644

> <ALOGPS_LOGS>
-6.58

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_POLAR_SURFACE_AREA>
0.0

> <JCHEM_REFRACTIVITY>
66.1638

> <JCHEM_ROTATABLE_BOND_COUNT>
10

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
5.20e-05 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-methyltridecane

> <JCHEM_VEBER_RULE>
1

$$$$
Download

3D-SDF for HMDB0062732 (2-methyltridecane)

HMDB0062732
     RDKit          3D
2-methyltridecane
 44 43  0  0  0  0  0  0  0  0999 V2000
    5.3699    1.0449    0.2500 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3705    0.2508   -1.0257 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4095   -0.9285   -0.9026 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0029   -0.3774   -0.6319 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0228   -1.4967   -0.5030 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5856   -0.9875   -0.2441 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5684   -0.2150    1.0204 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7139    0.3129    1.5346 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4777    1.2781    0.7485 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0270    0.9337   -0.5739 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9587   -0.2739   -0.5340 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1385   -0.0231    0.3773 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0149   -1.2329    0.3791 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8679    1.2098   -0.1119 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8264    2.0068    0.1715 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4209    1.3041    0.5123 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9166    0.4960    1.1074 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3625   -0.1688   -1.2739 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0451    0.9080   -1.8474 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4164   -1.5344   -1.8308 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7452   -1.5670   -0.0798 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0783    0.2527    0.2574 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7034    0.2545   -1.4903 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9913   -2.1692   -1.3608 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2738   -2.0996    0.4053 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3816   -0.2883   -1.0956 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0461   -1.8757   -0.2332 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2730    0.6862    0.9554 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9680   -0.9022    1.8210 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3717   -0.5396    1.9168 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4364    0.8105    2.5401 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3290    1.6674    1.3848 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8271    2.2183    0.6528 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4008    0.8650   -1.4359 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7671    1.7917   -0.8680 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3641   -1.1461   -0.2504 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3213   -0.4307   -1.5699 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8283    0.1792    1.4146 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8561   -1.1078    1.1004 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4516   -1.4641   -0.6158 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4134   -2.0875    0.7497 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7496    1.2570   -1.2226 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9513    1.1552    0.0985 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4197    2.1460    0.3036 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
 11 12  1  0
 12 13  1  0
 12 14  1  0
  1 15  1  0
  1 16  1  0
  1 17  1  0
  2 18  1  0
  2 19  1  0
  3 20  1  0
  3 21  1  0
  4 22  1  0
  4 23  1  0
  5 24  1  0
  5 25  1  0
  6 26  1  0
  6 27  1  0
  7 28  1  0
  7 29  1  0
  8 30  1  0
  8 31  1  0
  9 32  1  0
  9 33  1  0
 10 34  1  0
 10 35  1  0
 11 36  1  0
 11 37  1  0
 12 38  1  0
 13 39  1  0
 13 40  1  0
 13 41  1  0
 14 42  1  0
 14 43  1  0
 14 44  1  0
M  END
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PDB for HMDB0062732 (2-methyltridecane)

HEADER    PROTEIN                                 20-APR-15   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   20-APR-15         0                                  
HETATM    1  C   UNK     0      10.216   7.438   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      11.550   6.668   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      12.884   7.438   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      14.217   6.668   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      15.551   7.438   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      16.885   6.668   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      18.218   7.438   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      19.552   6.668   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      20.886   7.438   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      22.219   6.668   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      23.553   7.438   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      24.887   6.668   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      26.220   7.438   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      24.887   5.128   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4                                                       
CONECT    4    3    5                                                       
CONECT    5    4    6                                                       
CONECT    6    5    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   14                                                  
CONECT   13   12                                                            
CONECT   14   12                                                            
MASTER        0    0    0    0    0    0    0    0   14    0   26    0
END
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3D PDB for HMDB0062732 (2-methyltridecane)

COMPND    HMDB0062732
HETATM    1  C1  UNL     1       5.370   1.045   0.250  1.00  0.00           C  
HETATM    2  C2  UNL     1       5.371   0.251  -1.026  1.00  0.00           C  
HETATM    3  C3  UNL     1       4.409  -0.929  -0.903  1.00  0.00           C  
HETATM    4  C4  UNL     1       3.003  -0.377  -0.632  1.00  0.00           C  
HETATM    5  C5  UNL     1       2.023  -1.497  -0.503  1.00  0.00           C  
HETATM    6  C6  UNL     1       0.586  -0.987  -0.244  1.00  0.00           C  
HETATM    7  C7  UNL     1       0.568  -0.215   1.020  1.00  0.00           C  
HETATM    8  C8  UNL     1      -0.714   0.313   1.535  1.00  0.00           C  
HETATM    9  C9  UNL     1      -1.478   1.278   0.749  1.00  0.00           C  
HETATM   10  C10 UNL     1      -2.027   0.934  -0.574  1.00  0.00           C  
HETATM   11  C11 UNL     1      -2.959  -0.274  -0.534  1.00  0.00           C  
HETATM   12  C12 UNL     1      -4.139  -0.023   0.377  1.00  0.00           C  
HETATM   13  C13 UNL     1      -5.015  -1.233   0.379  1.00  0.00           C  
HETATM   14  C14 UNL     1      -4.868   1.210  -0.112  1.00  0.00           C  
HETATM   15  H1  UNL     1       4.826   2.007   0.172  1.00  0.00           H  
HETATM   16  H2  UNL     1       6.421   1.304   0.512  1.00  0.00           H  
HETATM   17  H3  UNL     1       4.917   0.496   1.107  1.00  0.00           H  
HETATM   18  H4  UNL     1       6.363  -0.169  -1.274  1.00  0.00           H  
HETATM   19  H5  UNL     1       5.045   0.908  -1.847  1.00  0.00           H  
HETATM   20  H6  UNL     1       4.416  -1.534  -1.831  1.00  0.00           H  
HETATM   21  H7  UNL     1       4.745  -1.567  -0.080  1.00  0.00           H  
HETATM   22  H8  UNL     1       3.078   0.253   0.257  1.00  0.00           H  
HETATM   23  H9  UNL     1       2.703   0.254  -1.490  1.00  0.00           H  
HETATM   24  H10 UNL     1       1.991  -2.169  -1.361  1.00  0.00           H  
HETATM   25  H11 UNL     1       2.274  -2.100   0.405  1.00  0.00           H  
HETATM   26  H12 UNL     1       0.382  -0.288  -1.096  1.00  0.00           H  
HETATM   27  H13 UNL     1      -0.046  -1.876  -0.233  1.00  0.00           H  
HETATM   28  H14 UNL     1       1.273   0.686   0.955  1.00  0.00           H  
HETATM   29  H15 UNL     1       0.968  -0.902   1.821  1.00  0.00           H  
HETATM   30  H16 UNL     1      -1.372  -0.540   1.917  1.00  0.00           H  
HETATM   31  H17 UNL     1      -0.436   0.810   2.540  1.00  0.00           H  
HETATM   32  H18 UNL     1      -2.329   1.667   1.385  1.00  0.00           H  
HETATM   33  H19 UNL     1      -0.827   2.218   0.653  1.00  0.00           H  
HETATM   34  H20 UNL     1      -1.401   0.865  -1.436  1.00  0.00           H  
HETATM   35  H21 UNL     1      -2.767   1.792  -0.868  1.00  0.00           H  
HETATM   36  H22 UNL     1      -2.364  -1.146  -0.250  1.00  0.00           H  
HETATM   37  H23 UNL     1      -3.321  -0.431  -1.570  1.00  0.00           H  
HETATM   38  H24 UNL     1      -3.828   0.179   1.415  1.00  0.00           H  
HETATM   39  H25 UNL     1      -5.856  -1.108   1.100  1.00  0.00           H  
HETATM   40  H26 UNL     1      -5.452  -1.464  -0.616  1.00  0.00           H  
HETATM   41  H27 UNL     1      -4.413  -2.087   0.750  1.00  0.00           H  
HETATM   42  H28 UNL     1      -4.750   1.257  -1.223  1.00  0.00           H  
HETATM   43  H29 UNL     1      -5.951   1.155   0.099  1.00  0.00           H  
HETATM   44  H30 UNL     1      -4.420   2.146   0.304  1.00  0.00           H  
CONECT    1    2   15   16   17
CONECT    2    3   18   19
CONECT    3    4   20   21
CONECT    4    5   22   23
CONECT    5    6   24   25
CONECT    6    7   26   27
CONECT    7    8   28   29
CONECT    8    9   30   31
CONECT    9   10   32   33
CONECT   10   11   34   35
CONECT   11   12   36   37
CONECT   12   13   14   38
CONECT   13   39   40   41
CONECT   14   42   43   44
END
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SMILES for HMDB0062732 (2-methyltridecane)

CCCCCCCCCCCC(C)C
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INCHI for HMDB0062732 (2-methyltridecane)

InChI=1S/C14H30/c1-4-5-6-7-8-9-10-11-12-13-14(2)3/h14H,4-13H2,1-3H3
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View in JSmolView Stereo Labels
SynonymsNot Available
Chemical FormulaC14H30
Average Molecular Weight198.394
Monoisotopic Molecular Weight198.234750966
IUPAC Name2-methyltridecane
Traditional Name2-methyltridecane
CAS Registry Number1560-96-9
SMILES
CCCCCCCCCCCC(C)C
InChI Identifier
InChI=1S/C14H30/c1-4-5-6-7-8-9-10-11-12-13-14(2)3/h14H,4-13H2,1-3H3
InChI KeyCJBFZKZYIPBBTO-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
DispositionNot Available
ProcessNot Available
RoleNot Available
Physical Properties
StateNot Available
Experimental Molecular Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling PointNot AvailableNot Available
Water Solubility5.2e-05 g/lALOGPS
LogP7.90ALOGPS
Experimental Chromatographic PropertiesNot Available
Predicted Molecular Properties
PropertyValueSource
logP7.9ALOGPS
logP6.53ChemAxon
logS-6.6ALOGPS
Physiological Charge0ChemAxon
Hydrogen Acceptor Count0ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area0 ŲChemAxon
Rotatable Bond Count10ChemAxon
Refractivity66.16 m³·mol⁻¹ChemAxon
Polarizability28.81 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]+150.86331661259
DarkChem[M-H]-150.78131661259
DeepCCS[M+H]+158.61630932474
DeepCCS[M-H]-154.80530932474
DeepCCS[M-2H]-192.44930932474
DeepCCS[M+Na]+168.11230932474
AllCCS[M+H]+159.132859911
AllCCS[M+H-H2O]+155.532859911
AllCCS[M+NH4]+162.432859911
AllCCS[M+Na]+163.332859911
AllCCS[M-H]-160.832859911
AllCCS[M+Na-2H]-162.532859911
AllCCS[M+HCOO]-164.532859911

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
2-methyltridecaneCCCCCCCCCCCC(C)C1362.0Standard polar33892256
2-methyltridecaneCCCCCCCCCCCC(C)C1365.7Standard non polar33892256
2-methyltridecaneCCCCCCCCCCCC(C)C1368.9Semi standard non polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted GC-MSPredicted GC-MS Spectrum - 2-methyltridecane GC-MS (Non-derivatized) - 70eV, Positivesplash10-052f-9500000000-74887ec97e7614bb99662017-09-20Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 2-methyltridecane 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 - 2-methyltridecane 10V, Positive-QTOFsplash10-0002-0900000000-18003917279ab168d0522017-10-06Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-methyltridecane 20V, Positive-QTOFsplash10-052b-6900000000-c5342ac26a72edf77ed62017-10-06Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-methyltridecane 40V, Positive-QTOFsplash10-0a4l-9000000000-6d938f9859844ea122502017-10-06Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-methyltridecane 10V, Negative-QTOFsplash10-0002-0900000000-6ef52e28fac38a1e2e932017-10-06Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-methyltridecane 20V, Negative-QTOFsplash10-0002-0900000000-870cbccec6d9951fb9762017-10-06Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-methyltridecane 40V, Negative-QTOFsplash10-053s-7900000000-fae1df5408a504db45be2017-10-06Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-methyltridecane 10V, Negative-QTOFsplash10-0002-0900000000-918de0f624032951fb6e2021-09-21Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-methyltridecane 20V, Negative-QTOFsplash10-0002-0900000000-918de0f624032951fb6e2021-09-21Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-methyltridecane 40V, Negative-QTOFsplash10-0002-5900000000-a8a2e2c5a779eb3760942021-09-21Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-methyltridecane 10V, Positive-QTOFsplash10-05g1-9300000000-2e31f0cb59eb3977d2b72021-09-25Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-methyltridecane 20V, Positive-QTOFsplash10-0abi-9000000000-c7e567a66a49a631e79a2021-09-25Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-methyltridecane 40V, Positive-QTOFsplash10-052f-9000000000-3244ac569ba925d522032021-09-25Wishart LabView Spectrum
Biological Properties
Cellular LocationsNot Available
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 IDNot Available
KNApSAcK IDNot Available
Chemspider IDNot Available
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound15269
PDB IDNot Available
ChEBI ID84277
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 ReferencesNot Available