Hmdb loader

Showing metabocard for 3-Methyltridecane (HMDB0302692)

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Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2021-09-23 19:48:28 UTC
Update Date2021-09-23 19:48:28 UTC
HMDB IDHMDB0302692
Secondary Accession NumbersNone
Metabolite Identification
Common Name3-Methyltridecane
Description3-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. Thus, 3-methyltridecane is considered to be a hydrocarbon lipid molecule. 3-methyltridecane can be found in black walnut, which makes 3-methyltridecane a potential biomarker for the consumption of this food product.
Structure
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MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0302692 (3-Methyltridecane)


  Mrv0541 02241220502D          

 14 13  0  0  0  0            999 V2000
   12.6177   -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
   11.1888   -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
    9.7599   -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
    8.3309   -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
    6.9020   -3.9849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9020   -4.8099    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
    5.4730   -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
  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
  1 13  1  0  0  0  0
 13 14  1  0  0  0  0
M  END
Download

3D MOL for HMDB0302692 (3-Methyltridecane)

HMDB0302692
     RDKit          3D
3-Methyltridecane
 44 43  0  0  0  0  0  0  0  0999 V2000
    5.4993   -1.2207    1.3588 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9547   -0.8367   -0.0251 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7086    0.6473   -0.0146 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1825    1.0770   -1.3440 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8824    0.4126   -1.7277 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8522    0.7556   -0.6796 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5043    0.1164   -1.0037 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4388    0.5228    0.0997 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8292   -0.0466   -0.0944 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6614    0.4124    1.0356 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0818   -0.0363    1.0447 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2899   -1.5028    1.0822 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7947    0.6086   -0.1531 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2264    0.1466   -0.1304 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0785   -0.3481    1.7151 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1937   -2.0722    1.1986 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6683   -1.4656    2.0559 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6746   -1.1444   -0.7990 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0181   -1.4036   -0.2035 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6947    1.1463    0.2117 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0400    0.9507    0.8151 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0774    2.1897   -1.3127 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9421    0.8580   -2.1414 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0213   -0.6783   -1.7975 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5254    0.7659   -2.7217 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6875    1.8488   -0.6100 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1476    0.3992    0.3152 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5890   -0.9751   -1.1202 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1781    0.5678   -1.9632 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0427    0.1441    1.0677 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4806    1.6117    0.1390 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2225    0.4346   -1.0330 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8156   -1.1196   -0.2862 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6267    1.5217    1.0679 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1628    0.0810    1.9903 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5701    0.4043    1.9399 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3354   -1.6904    1.4684 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2626   -1.9878    0.0873 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6139   -1.9519    1.8114 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7062    1.7122    0.0318 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2615    0.3828   -1.0732 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4993   -0.0290    0.9343 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9203    0.9180   -0.5358 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2782   -0.7992   -0.7010 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
 11 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
 10 35  1  0
 11 36  1  0
 12 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 HMDB0302692 (3-Methyltridecane)


  Mrv0541 02241220502D          

 14 13  0  0  0  0            999 V2000
   12.6177   -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
   11.1888   -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
    9.7599   -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
    8.3309   -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
    6.9020   -3.9849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9020   -4.8099    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
    5.4730   -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
  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
  1 13  1  0  0  0  0
 13 14  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0302692

> <DATABASE_NAME>
hmdb

> <SMILES>
CCCCCCCCCCC(C)CC

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

> <INCHI_KEY>
NLHRRMKILFRDGV-UHFFFAOYSA-N

> <FORMULA>
C14H30

> <MOLECULAR_WEIGHT>
198.388

> <EXACT_MASS>
198.23475096

> <JCHEM_ACCEPTOR_COUNT>
0

> <JCHEM_AVERAGE_POLARIZABILITY>
28.667680235121896

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
3-methyltridecane

> <ALOGPS_LOGP>
7.87

> <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

> <JCHEM_REFRACTIVITY>
66.1638

> <JCHEM_ROTATABLE_BOND_COUNT>
10

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
5.18e-05 g/l

> <JCHEM_TRADITIONAL_IUPAC>
3-methyltridecane

> <JCHEM_VEBER_RULE>
1

$$$$
Download

3D-SDF for HMDB0302692 (3-Methyltridecane)

HMDB0302692
     RDKit          3D
3-Methyltridecane
 44 43  0  0  0  0  0  0  0  0999 V2000
    5.4993   -1.2207    1.3588 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9547   -0.8367   -0.0251 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7086    0.6473   -0.0146 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1825    1.0770   -1.3440 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8824    0.4126   -1.7277 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8522    0.7556   -0.6796 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5043    0.1164   -1.0037 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4388    0.5228    0.0997 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8292   -0.0466   -0.0944 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6614    0.4124    1.0356 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0818   -0.0363    1.0447 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2899   -1.5028    1.0822 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7947    0.6086   -0.1531 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2264    0.1466   -0.1304 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0785   -0.3481    1.7151 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1937   -2.0722    1.1986 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6683   -1.4656    2.0559 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6746   -1.1444   -0.7990 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0181   -1.4036   -0.2035 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6947    1.1463    0.2117 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0400    0.9507    0.8151 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0774    2.1897   -1.3127 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9421    0.8580   -2.1414 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0213   -0.6783   -1.7975 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5254    0.7659   -2.7217 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6875    1.8488   -0.6100 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1476    0.3992    0.3152 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5890   -0.9751   -1.1202 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1781    0.5678   -1.9632 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0427    0.1441    1.0677 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4806    1.6117    0.1390 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2225    0.4346   -1.0330 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8156   -1.1196   -0.2862 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6267    1.5217    1.0679 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1628    0.0810    1.9903 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5701    0.4043    1.9399 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3354   -1.6904    1.4684 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2626   -1.9878    0.0873 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6139   -1.9519    1.8114 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7062    1.7122    0.0318 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2615    0.3828   -1.0732 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4993   -0.0290    0.9343 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9203    0.9180   -0.5358 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2782   -0.7992   -0.7010 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
 11 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
 10 35  1  0
 11 36  1  0
 12 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
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PDB for HMDB0302692 (3-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      23.553  -7.438   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      22.219  -6.668   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      20.886  -7.438   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      19.552  -6.668   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      18.218  -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      15.551  -7.438   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      14.217  -6.668   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      12.884  -7.438   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      12.884  -8.978   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      11.550  -6.668   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      10.216  -7.438   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      24.887  -6.668   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      26.221  -7.438   0.000  0.00  0.00           C+0
CONECT    1    2   13                                                       
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                                                            
CONECT   13    1   14                                                       
CONECT   14   13                                                            
MASTER        0    0    0    0    0    0    0    0   14    0   26    0
END
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3D PDB for HMDB0302692 (3-Methyltridecane)

COMPND    HMDB0302692
HETATM    1  C1  UNL     1       5.499  -1.221   1.359  1.00  0.00           C  
HETATM    2  C2  UNL     1       4.955  -0.837  -0.025  1.00  0.00           C  
HETATM    3  C3  UNL     1       4.709   0.647  -0.015  1.00  0.00           C  
HETATM    4  C4  UNL     1       4.182   1.077  -1.344  1.00  0.00           C  
HETATM    5  C5  UNL     1       2.882   0.413  -1.728  1.00  0.00           C  
HETATM    6  C6  UNL     1       1.852   0.756  -0.680  1.00  0.00           C  
HETATM    7  C7  UNL     1       0.504   0.116  -1.004  1.00  0.00           C  
HETATM    8  C8  UNL     1      -0.439   0.523   0.100  1.00  0.00           C  
HETATM    9  C9  UNL     1      -1.829  -0.047  -0.094  1.00  0.00           C  
HETATM   10  C10 UNL     1      -2.661   0.412   1.036  1.00  0.00           C  
HETATM   11  C11 UNL     1      -4.082  -0.036   1.045  1.00  0.00           C  
HETATM   12  C12 UNL     1      -4.290  -1.503   1.082  1.00  0.00           C  
HETATM   13  C13 UNL     1      -4.795   0.609  -0.153  1.00  0.00           C  
HETATM   14  C14 UNL     1      -6.226   0.147  -0.130  1.00  0.00           C  
HETATM   15  H1  UNL     1       6.078  -0.348   1.715  1.00  0.00           H  
HETATM   16  H2  UNL     1       6.194  -2.072   1.199  1.00  0.00           H  
HETATM   17  H3  UNL     1       4.668  -1.466   2.056  1.00  0.00           H  
HETATM   18  H4  UNL     1       5.675  -1.144  -0.799  1.00  0.00           H  
HETATM   19  H5  UNL     1       4.018  -1.404  -0.203  1.00  0.00           H  
HETATM   20  H6  UNL     1       5.695   1.146   0.212  1.00  0.00           H  
HETATM   21  H7  UNL     1       4.040   0.951   0.815  1.00  0.00           H  
HETATM   22  H8  UNL     1       4.077   2.190  -1.313  1.00  0.00           H  
HETATM   23  H9  UNL     1       4.942   0.858  -2.141  1.00  0.00           H  
HETATM   24  H10 UNL     1       3.021  -0.678  -1.798  1.00  0.00           H  
HETATM   25  H11 UNL     1       2.525   0.766  -2.722  1.00  0.00           H  
HETATM   26  H12 UNL     1       1.688   1.849  -0.610  1.00  0.00           H  
HETATM   27  H13 UNL     1       2.148   0.399   0.315  1.00  0.00           H  
HETATM   28  H14 UNL     1       0.589  -0.975  -1.120  1.00  0.00           H  
HETATM   29  H15 UNL     1       0.178   0.568  -1.963  1.00  0.00           H  
HETATM   30  H16 UNL     1      -0.043   0.144   1.068  1.00  0.00           H  
HETATM   31  H17 UNL     1      -0.481   1.612   0.139  1.00  0.00           H  
HETATM   32  H18 UNL     1      -2.223   0.435  -1.033  1.00  0.00           H  
HETATM   33  H19 UNL     1      -1.816  -1.120  -0.286  1.00  0.00           H  
HETATM   34  H20 UNL     1      -2.627   1.522   1.068  1.00  0.00           H  
HETATM   35  H21 UNL     1      -2.163   0.081   1.990  1.00  0.00           H  
HETATM   36  H22 UNL     1      -4.570   0.404   1.940  1.00  0.00           H  
HETATM   37  H23 UNL     1      -5.335  -1.690   1.468  1.00  0.00           H  
HETATM   38  H24 UNL     1      -4.263  -1.988   0.087  1.00  0.00           H  
HETATM   39  H25 UNL     1      -3.614  -1.952   1.811  1.00  0.00           H  
HETATM   40  H26 UNL     1      -4.706   1.712   0.032  1.00  0.00           H  
HETATM   41  H27 UNL     1      -4.261   0.383  -1.073  1.00  0.00           H  
HETATM   42  H28 UNL     1      -6.499  -0.029   0.934  1.00  0.00           H  
HETATM   43  H29 UNL     1      -6.920   0.918  -0.536  1.00  0.00           H  
HETATM   44  H30 UNL     1      -6.278  -0.799  -0.701  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   13   36
CONECT   12   37   38   39
CONECT   13   14   40   41
CONECT   14   42   43   44
END
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SMILES for HMDB0302692 (3-Methyltridecane)

CCCCCCCCCCC(C)CC
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INCHI for HMDB0302692 (3-Methyltridecane)

InChI=1S/C14H30/c1-4-6-7-8-9-10-11-12-13-14(3)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 Name3-methyltridecane
Traditional Name3-methyltridecane
CAS Registry NumberNot Available
SMILES
CCCCCCCCCCC(C)CC
InChI Identifier
InChI=1S/C14H30/c1-4-6-7-8-9-10-11-12-13-14(3)5-2/h14H,4-13H2,1-3H3
InChI KeyNLHRRMKILFRDGV-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
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
Polarizability28.67 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]+159.52332859911
AllCCS[M+H-H2O]+155.93332859911
AllCCS[M+Na]+163.82132859911
AllCCS[M+NH4]+162.8632859911
AllCCS[M-H]-160.57432859911
AllCCS[M+Na-2H]-162.24332859911
AllCCS[M+HCOO]-164.1932859911
DeepCCS[M+H]+158.40630932474
DeepCCS[M-H]-154.73330932474
DeepCCS[M-2H]-192.20430932474
DeepCCS[M+Na]+167.86730932474

Predicted Kovats Retention Indices

Not Available
Spectra

MS/MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 3-Methyltridecane 10V, Positive-QTOFsplash10-0002-1900000000-d68e6e1a509072eee24a2016-08-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 3-Methyltridecane 20V, Positive-QTOFsplash10-0002-6900000000-c731305a83fb6de2b9982016-08-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 3-Methyltridecane 40V, Positive-QTOFsplash10-0abc-9100000000-769bf0c1bd83c2c4cc872016-08-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 3-Methyltridecane 10V, Negative-QTOFsplash10-0002-0900000000-ee64c950506aeff819fe2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 3-Methyltridecane 20V, Negative-QTOFsplash10-0002-0900000000-792c3d39727da684ef402016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 3-Methyltridecane 40V, Negative-QTOFsplash10-00ls-6900000000-3eb48e185463472ceb5f2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 3-Methyltridecane 10V, Negative-QTOFsplash10-0002-0900000000-918de0f624032951fb6e2021-10-21Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 3-Methyltridecane 20V, Negative-QTOFsplash10-0002-0900000000-918de0f624032951fb6e2021-10-21Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 3-Methyltridecane 40V, Negative-QTOFsplash10-0002-4900000000-0cb9fc305d3201f7b6602021-10-21Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 3-Methyltridecane 10V, Positive-QTOFsplash10-059b-9400000000-2d73cfe81197946e4cf12021-10-21Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 3-Methyltridecane 20V, Positive-QTOFsplash10-0ab9-9000000000-73b597c8e6f0389d5f9a2021-10-21Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 3-Methyltridecane 40V, Positive-QTOFsplash10-0a4l-9000000000-f2c6d3e53000b8a4a1602021-10-21Wishart 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 IDFDB005827
KNApSAcK IDNot Available
Chemspider ID99494
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound110848
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 ReferencesNot Available