Hmdb loader

Showing metabocard for 4-Methyltridecane (HMDB0302458)

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Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2021-09-23 17:56:04 UTC
Update Date2021-09-23 17:56:04 UTC
HMDB IDHMDB0302458
Secondary Accession NumbersNone
Metabolite Identification
Common Name4-Methyltridecane
Description4-methyltridecane is a member of the class of compounds known as branched alkanes. Branched alkanes are acyclic branched hydrocarbons having the general formula CnH2n+2. 4-methyltridecane can be found in a number of food items such as pepper (c. annuum), green bell pepper, red bell pepper, and pepper (c. frutescens), which makes 4-methyltridecane a potential biomarker for the consumption of these food products.
Structure
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MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0302458 (4-Methyltridecane)


  Mrv0541 02241221012D          

 14 13  0  0  0  0            999 V2000
    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
   11.9033   -2.7474    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
    5.4730   -3.9849    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
  9 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
  1 14  1  0  0  0  0
M  END
Download

3D MOL for HMDB0302458 (4-Methyltridecane)

HMDB0302458
     RDKit          3D
4-Methyltridecane
 44 43  0  0  0  0  0  0  0  0999 V2000
    5.7110    0.9936   -0.4071 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8082   -0.5038   -0.4811 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6398   -1.0779    0.3082 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3174   -0.5965   -0.3063 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1840   -1.1662    0.4763 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8080   -0.7484   -0.0635 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6280    0.7134   -0.0401 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6328    1.2401   -0.5846 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9402    0.9627   -0.0250 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5409   -0.3649    0.0743 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6983   -1.0759   -1.2576 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9177   -0.2291    0.7448 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8757    0.6306    0.0157 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2243    0.6842    0.7602 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2823    1.3033    0.5746 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7249    1.4235   -0.5192 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0533    1.3697   -1.1986 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6788   -0.8536   -1.5210 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7309   -0.8880   -0.0113 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6293   -2.1797    0.2409 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7038   -0.7795    1.3732 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3334   -0.9019   -1.3627 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3276    0.5229   -0.3075 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2998   -0.8879    1.5415 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2157   -2.2683    0.4134 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7295   -1.1165   -1.0925 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0861   -1.2560    0.5746 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8788    1.1612    0.9716 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4557    1.1612   -0.6989 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5807    1.0439   -1.7112 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4815    2.3930   -0.6011 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6921    1.6320   -0.5950 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9738    1.4912    1.0002 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9982   -1.0311    0.7456 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8701   -0.3672   -2.0958 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7774   -1.6790   -1.4025 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5243   -1.8075   -1.1324 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7546    0.1866    1.7614 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3749   -1.2296    0.8850 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1078    0.2465   -0.9996 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5991    1.6975   -0.0931 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9914    1.1685    0.1346 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5786   -0.3184    1.0172 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0920    1.3014    1.6661 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
 13 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
 11 35  1  0
 11 36  1  0
 11 37  1  0
 12 38  1  0
 12 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 HMDB0302458 (4-Methyltridecane)


  Mrv0541 02241221012D          

 14 13  0  0  0  0            999 V2000
    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
   11.9033   -2.7474    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
    5.4730   -3.9849    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
  9 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
  1 14  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0302458

> <DATABASE_NAME>
hmdb

> <SMILES>
CCCCCCCCCC(C)CCC

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

> <INCHI_KEY>
BPHJCXVZYVVFBT-UHFFFAOYSA-N

> <FORMULA>
C14H30

> <MOLECULAR_WEIGHT>
198.388

> <EXACT_MASS>
198.23475096

> <JCHEM_ACCEPTOR_COUNT>
0

> <JCHEM_AVERAGE_POLARIZABILITY>
28.613534726961014

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
4-methyltridecane

> <ALOGPS_LOGP>
7.87

> <JCHEM_LOGP>
6.530137644

> <ALOGPS_LOGS>
-6.60

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_POLAR_SURFACE_AREA>
0

> <JCHEM_REFRACTIVITY>
66.1638

> <JCHEM_ROTATABLE_BOND_COUNT>
10

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
5.03e-05 g/l

> <JCHEM_TRADITIONAL_IUPAC>
4-methyltridecane

> <JCHEM_VEBER_RULE>
1

$$$$
Download

3D-SDF for HMDB0302458 (4-Methyltridecane)

HMDB0302458
     RDKit          3D
4-Methyltridecane
 44 43  0  0  0  0  0  0  0  0999 V2000
    5.7110    0.9936   -0.4071 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8082   -0.5038   -0.4811 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6398   -1.0779    0.3082 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3174   -0.5965   -0.3063 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1840   -1.1662    0.4763 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8080   -0.7484   -0.0635 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6280    0.7134   -0.0401 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6328    1.2401   -0.5846 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9402    0.9627   -0.0250 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5409   -0.3649    0.0743 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6983   -1.0759   -1.2576 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9177   -0.2291    0.7448 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8757    0.6306    0.0157 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2243    0.6842    0.7602 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2823    1.3033    0.5746 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7249    1.4235   -0.5192 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0533    1.3697   -1.1986 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6788   -0.8536   -1.5210 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7309   -0.8880   -0.0113 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6293   -2.1797    0.2409 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7038   -0.7795    1.3732 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3334   -0.9019   -1.3627 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3276    0.5229   -0.3075 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2998   -0.8879    1.5415 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2157   -2.2683    0.4134 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7295   -1.1165   -1.0925 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0861   -1.2560    0.5746 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8788    1.1612    0.9716 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4557    1.1612   -0.6989 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5807    1.0439   -1.7112 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4815    2.3930   -0.6011 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6921    1.6320   -0.5950 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9738    1.4912    1.0002 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9982   -1.0311    0.7456 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8701   -0.3672   -2.0958 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7774   -1.6790   -1.4025 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5243   -1.8075   -1.1324 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7546    0.1866    1.7614 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3749   -1.2296    0.8850 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1078    0.2465   -0.9996 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5991    1.6975   -0.0931 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9914    1.1685    0.1346 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5786   -0.3184    1.0172 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0920    1.3014    1.6661 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
 13 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
 11 35  1  0
 11 36  1  0
 11 37  1  0
 12 38  1  0
 12 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

PDB for HMDB0302458 (4-Methyltridecane)

HEADER    PROTEIN                                 24-FEB-12   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   24-FEB-12         0                                  
HETATM    1  C   UNK     0      11.550  -6.668   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      12.884  -7.438   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      14.217  -6.668   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      15.551  -7.438   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      16.885  -6.668   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      18.218  -7.438   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      19.552  -6.668   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      20.886  -7.438   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      22.219  -6.668   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      22.219  -5.128   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      26.221  -7.438   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      10.216  -7.438   0.000  0.00  0.00           C+0
CONECT    1    2   14                                                       
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   11                                                  
CONECT   10    9                                                            
CONECT   11    9   12                                                       
CONECT   12   11   13                                                       
CONECT   13   12                                                            
CONECT   14    1                                                            
MASTER        0    0    0    0    0    0    0    0   14    0   26    0
END
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3D PDB for HMDB0302458 (4-Methyltridecane)

COMPND    HMDB0302458
HETATM    1  C1  UNL     1       5.711   0.994  -0.407  1.00  0.00           C  
HETATM    2  C2  UNL     1       5.808  -0.504  -0.481  1.00  0.00           C  
HETATM    3  C3  UNL     1       4.640  -1.078   0.308  1.00  0.00           C  
HETATM    4  C4  UNL     1       3.317  -0.597  -0.306  1.00  0.00           C  
HETATM    5  C5  UNL     1       2.184  -1.166   0.476  1.00  0.00           C  
HETATM    6  C6  UNL     1       0.808  -0.748  -0.064  1.00  0.00           C  
HETATM    7  C7  UNL     1       0.628   0.713  -0.040  1.00  0.00           C  
HETATM    8  C8  UNL     1      -0.633   1.240  -0.585  1.00  0.00           C  
HETATM    9  C9  UNL     1      -1.940   0.963  -0.025  1.00  0.00           C  
HETATM   10  C10 UNL     1      -2.541  -0.365   0.074  1.00  0.00           C  
HETATM   11  C11 UNL     1      -2.698  -1.076  -1.258  1.00  0.00           C  
HETATM   12  C12 UNL     1      -3.918  -0.229   0.745  1.00  0.00           C  
HETATM   13  C13 UNL     1      -4.876   0.631   0.016  1.00  0.00           C  
HETATM   14  C14 UNL     1      -6.224   0.684   0.760  1.00  0.00           C  
HETATM   15  H1  UNL     1       5.282   1.303   0.575  1.00  0.00           H  
HETATM   16  H2  UNL     1       6.725   1.423  -0.519  1.00  0.00           H  
HETATM   17  H3  UNL     1       5.053   1.370  -1.199  1.00  0.00           H  
HETATM   18  H4  UNL     1       5.679  -0.854  -1.521  1.00  0.00           H  
HETATM   19  H5  UNL     1       6.731  -0.888  -0.011  1.00  0.00           H  
HETATM   20  H6  UNL     1       4.629  -2.180   0.241  1.00  0.00           H  
HETATM   21  H7  UNL     1       4.704  -0.780   1.373  1.00  0.00           H  
HETATM   22  H8  UNL     1       3.333  -0.902  -1.363  1.00  0.00           H  
HETATM   23  H9  UNL     1       3.328   0.523  -0.308  1.00  0.00           H  
HETATM   24  H10 UNL     1       2.300  -0.888   1.541  1.00  0.00           H  
HETATM   25  H11 UNL     1       2.216  -2.268   0.413  1.00  0.00           H  
HETATM   26  H12 UNL     1       0.730  -1.117  -1.092  1.00  0.00           H  
HETATM   27  H13 UNL     1       0.086  -1.256   0.575  1.00  0.00           H  
HETATM   28  H14 UNL     1       0.879   1.161   0.972  1.00  0.00           H  
HETATM   29  H15 UNL     1       1.456   1.161  -0.699  1.00  0.00           H  
HETATM   30  H16 UNL     1      -0.581   1.044  -1.711  1.00  0.00           H  
HETATM   31  H17 UNL     1      -0.481   2.393  -0.601  1.00  0.00           H  
HETATM   32  H18 UNL     1      -2.692   1.632  -0.595  1.00  0.00           H  
HETATM   33  H19 UNL     1      -1.974   1.491   1.000  1.00  0.00           H  
HETATM   34  H20 UNL     1      -1.998  -1.031   0.746  1.00  0.00           H  
HETATM   35  H21 UNL     1      -2.870  -0.367  -2.096  1.00  0.00           H  
HETATM   36  H22 UNL     1      -1.777  -1.679  -1.403  1.00  0.00           H  
HETATM   37  H23 UNL     1      -3.524  -1.807  -1.132  1.00  0.00           H  
HETATM   38  H24 UNL     1      -3.755   0.187   1.761  1.00  0.00           H  
HETATM   39  H25 UNL     1      -4.375  -1.230   0.885  1.00  0.00           H  
HETATM   40  H26 UNL     1      -5.108   0.246  -1.000  1.00  0.00           H  
HETATM   41  H27 UNL     1      -4.599   1.697  -0.093  1.00  0.00           H  
HETATM   42  H28 UNL     1      -6.991   1.168   0.135  1.00  0.00           H  
HETATM   43  H29 UNL     1      -6.579  -0.318   1.017  1.00  0.00           H  
HETATM   44  H30 UNL     1      -6.092   1.301   1.666  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   12   34
CONECT   11   35   36   37
CONECT   12   13   38   39
CONECT   13   14   40   41
CONECT   14   42   43   44
END
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SMILES for HMDB0302458 (4-Methyltridecane)

CCCCCCCCCC(C)CCC
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INCHI for HMDB0302458 (4-Methyltridecane)

InChI=1S/C14H30/c1-4-6-7-8-9-10-11-13-14(3)12-5-2/h14H,4-13H2,1-3H3
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View in JSmolView Stereo Labels
SynonymsNot Available
Chemical FormulaC14H30
Average Molecular Weight198.388
Monoisotopic Molecular Weight198.23475096
IUPAC Name4-methyltridecane
Traditional Name4-methyltridecane
CAS Registry NumberNot Available
SMILES
CCCCCCCCCC(C)CCC
InChI Identifier
InChI=1S/C14H30/c1-4-6-7-8-9-10-11-13-14(3)12-5-2/h14H,4-13H2,1-3H3
InChI KeyBPHJCXVZYVVFBT-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 DescriptorsNot Available
Ontology
Physiological effectNot Available
Disposition
Source
ProcessNot Available
RoleNot Available
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
logP7.87ALOGPS
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
Polarizability28.61 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
AllCCS[M+H]+160.01932859911
AllCCS[M+H-H2O]+156.44132859911
AllCCS[M+Na]+164.30432859911
AllCCS[M+NH4]+163.34632859911
AllCCS[M-H]-161.07132859911
AllCCS[M+Na-2H]-162.78432859911
AllCCS[M+HCOO]-164.7832859911
DeepCCS[M+H]+157.45630932474
DeepCCS[M-H]-153.4730932474
DeepCCS[M-2H]-191.34630932474
DeepCCS[M+Na]+167.00930932474

Predicted Retention Times

Underivatized

Chromatographic MethodRetention TimeReference
Predicted by Siyang on May 30, 202226.4941 minutes33406817
Predicted by Siyang using ReTip algorithm on June 8, 20223.05 minutes32390414
Fem_Long = Waters ACQUITY UPLC HSS T3 C18 with Water:MeOH and 0.1% Formic Acid3019.0 seconds40023050
Fem_Lipids = Ascentis Express C18 with (60:40 water:ACN):(90:10 IPA:ACN) and 10mM NH4COOH + 0.1% Formic Acid964.7 seconds40023050
Life_Old = Waters ACQUITY UPLC BEH C18 with Water:(20:80 acetone:ACN) and 0.1% Formic Acid353.6 seconds40023050
Life_New = RP Waters ACQUITY UPLC HSS T3 C18 with Water:(30:70 MeOH:ACN) and 0.1% Formic Acid627.8 seconds40023050
RIKEN = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid577.1 seconds40023050
Eawag_XBridgeC18 = XBridge C18 3.5u 2.1x50 mm with Water:MeOH and 0.1% Formic Acid1208.5 seconds40023050
BfG_NTS_RP1 =Agilent Zorbax Eclipse Plus C18 (2.1 mm x 150 mm, 3.5 um) with Water:ACN and 0.1% Formic Acid1176.0 seconds40023050
HILIC_BDD_2 = Merck SeQuant ZIC-HILIC with ACN(0.1% formic acid):water(16 mM ammonium formate)210.3 seconds40023050
UniToyama_Atlantis = RP Waters Atlantis T3 (2.1 x 150 mm, 5 um) with ACN:Water and 0.1% Formic Acid2347.7 seconds40023050
BDD_C18 = Hypersil Gold 1.9µm C18 with Water:ACN and 0.1% Formic Acid776.1 seconds40023050
UFZ_Phenomenex = Kinetex Core-Shell C18 2.6 um, 3.0 x 100 mm, Phenomenex with Water:MeOH and 0.1% Formic Acid2180.9 seconds40023050
SNU_RIKEN_POS = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid888.7 seconds40023050
RPMMFDA = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid678.4 seconds40023050
MTBLS87 = Merck SeQuant ZIC-pHILIC column with ACN:Water and :ammonium carbonate961.4 seconds40023050
KI_GIAR_zic_HILIC_pH2_7 = Merck SeQuant ZIC-HILIC with ACN:Water and 0.1% FA754.3 seconds40023050
Meister zic-pHILIC pH9.3 = Merck SeQuant ZIC-pHILIC column with ACN:Water 5mM NH4Ac pH9.3 and 5mM ammonium acetate in water8.1 seconds40023050

Predicted Kovats Retention Indices

Not Available
Spectra

MS/MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 4-Methyltridecane 10V, Positive-QTOFsplash10-0002-0900000000-4e3cd9e6c80518e259ec2016-06-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 4-Methyltridecane 20V, Positive-QTOFsplash10-0002-5900000000-dd134549bb0ec8c21c472016-06-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 4-Methyltridecane 40V, Positive-QTOFsplash10-052f-9200000000-e608650c090236b714d92016-06-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 4-Methyltridecane 10V, Negative-QTOFsplash10-0002-0900000000-ee64c950506aeff819fe2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 4-Methyltridecane 20V, Negative-QTOFsplash10-0002-0900000000-54e6f34b467f609746302016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 4-Methyltridecane 40V, Negative-QTOFsplash10-001j-5900000000-0b8b6d6905e51cf98a712016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 4-Methyltridecane 10V, Negative-QTOFsplash10-0002-0900000000-918de0f624032951fb6e2021-10-21Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 4-Methyltridecane 20V, Negative-QTOFsplash10-0002-0900000000-918de0f624032951fb6e2021-10-21Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 4-Methyltridecane 40V, Negative-QTOFsplash10-0092-3900000000-0f8bac32b0c96ae373ec2021-10-21Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 4-Methyltridecane 10V, Positive-QTOFsplash10-0072-9600000000-643bc88b201239523c6e2021-10-21Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 4-Methyltridecane 20V, Positive-QTOFsplash10-0abc-9000000000-325e01790fece9b14eed2021-10-21Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 4-Methyltridecane 40V, Positive-QTOFsplash10-052f-9000000000-3b2e1eced53c417e7be02021-10-21Wishart 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 IDFDB004635
KNApSAcK IDC00052723
Chemspider ID104846
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem CompoundNot Available
PDB IDNot Available
ChEBI ID132281
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