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Showing metabocard for 3-Methyltetradecane (HMDB0030300)

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Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2012-09-11 17:36:00 UTC
Update Date2022-03-07 02:52:30 UTC
HMDB IDHMDB0030300
Secondary Accession Numbers
  • HMDB30300
Metabolite Identification
Common Name3-Methyltetradecane
Description3-Methyltetradecane belongs to the class of organic compounds known as branched alkanes. These are acyclic branched hydrocarbons having the general formula CnH2n+2. Thus, 3-methyltetradecane is considered to be a hydrocarbon. Based on a literature review very few articles have been published on 3-Methyltetradecane.
Structure
Data?1563861966
MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0030300 (3-Methyltetradecane)


  Mrv0541 05061305082D          

 15 14  0  0  0  0            999 V2000
    4.3461   -2.8579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.6342   -2.4454    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2052   -1.6204    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0605   -2.4454    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9197   -2.8579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7750   -2.8579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4895   -2.4454    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2039   -2.8579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9184   -2.4454    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6329   -2.8579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3474   -2.4454    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0618   -2.8579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7763   -2.4454    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4908   -2.8579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2052   -2.4454    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 12  1  0  0  0  0
 14 13  1  0  0  0  0
 15  3  1  0  0  0  0
 15  5  1  0  0  0  0
 15 14  1  0  0  0  0
M  END
Download

3D MOL for HMDB0030300 (3-Methyltetradecane)

HMDB0030300
     RDKit          3D
3-Methyltetradecane
 47 46  0  0  0  0  0  0  0  0999 V2000
    5.7476    1.2188   -0.3471 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7345    0.4045   -1.1569 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8525   -1.0341   -0.7244 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5853   -1.1785    0.7358 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1952   -0.6973    1.0716 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2003   -1.5067    0.2921 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7995   -1.0639    0.6494 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6372    0.3872    0.3024 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7432    0.8494    0.6380 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8295    0.1101   -0.0993 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1921    0.6612    0.2920 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3046   -0.0552   -0.4267 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1032    0.1314   -1.9002 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6091    0.5940    0.0386 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8021   -0.0444   -0.6181 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2440    1.9186   -1.0271 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5209    0.5638    0.1022 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2155    1.7310    0.4852 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7292    0.8253   -1.0659 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9998    0.4960   -2.2563 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2215   -1.6950   -1.3543 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9089   -1.4025   -0.9437 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3551   -0.6742    1.3614 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6326   -2.2742    1.0217 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0071   -0.7833    2.1785 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1579    0.3614    0.7527 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3377   -1.3529   -0.8146 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3084   -2.5925    0.4471 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7119   -1.2189    1.7638 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0547   -1.7105    0.1382 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3243    1.0351    0.9171 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8752    0.4879   -0.7793 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9347    0.6637    1.7312 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8306    1.9361    0.4181 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7738   -0.9658    0.2437 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6452    0.1200   -1.1708 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3192    0.5016    1.3780 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2177    1.7150    0.0005 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3314   -1.1282   -0.1786 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0592    0.1092   -2.4287 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5793    1.0988   -2.1303 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4382   -0.6822   -2.2624 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5647    1.6813   -0.1612 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7115    0.4544    1.1340 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2220    0.5677   -1.4354 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6304   -0.2247    0.1132 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5150   -1.0337   -1.0074 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
 14 15  1  0
  1 16  1  0
  1 17  1  0
  1 18  1  0
  2 19  1  0
  2 20  1  0
  3 21  1  0
  3 22  1  0
  4 23  1  0
  4 24  1  0
  5 25  1  0
  5 26  1  0
  6 27  1  0
  6 28  1  0
  7 29  1  0
  7 30  1  0
  8 31  1  0
  8 32  1  0
  9 33  1  0
  9 34  1  0
 10 35  1  0
 10 36  1  0
 11 37  1  0
 11 38  1  0
 12 39  1  0
 13 40  1  0
 13 41  1  0
 13 42  1  0
 14 43  1  0
 14 44  1  0
 15 45  1  0
 15 46  1  0
 15 47  1  0
M  END
Download

3D SDF for HMDB0030300 (3-Methyltetradecane)


  Mrv0541 05061305082D          

 15 14  0  0  0  0            999 V2000
    4.3461   -2.8579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.6342   -2.4454    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2052   -1.6204    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0605   -2.4454    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9197   -2.8579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7750   -2.8579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4895   -2.4454    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2039   -2.8579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9184   -2.4454    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6329   -2.8579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3474   -2.4454    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0618   -2.8579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7763   -2.4454    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4908   -2.8579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2052   -2.4454    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 12  1  0  0  0  0
 14 13  1  0  0  0  0
 15  3  1  0  0  0  0
 15  5  1  0  0  0  0
 15 14  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0030300

> <DATABASE_NAME>
hmdb

> <SMILES>
CCCCCCCCCCCC(C)CC

> <INCHI_IDENTIFIER>
InChI=1S/C15H32/c1-4-6-7-8-9-10-11-12-13-14-15(3)5-2/h15H,4-14H2,1-3H3

> <INCHI_KEY>
HXUYUZCPGPKNGS-UHFFFAOYSA-N

> <FORMULA>
C15H32

> <MOLECULAR_WEIGHT>
212.4146

> <EXACT_MASS>
212.250401024

> <JCHEM_ACCEPTOR_COUNT>
0

> <JCHEM_AVERAGE_POLARIZABILITY>
30.78895563893811

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
3-methyltetradecane

> <ALOGPS_LOGP>
8.27

> <JCHEM_LOGP>
6.974706309

> <ALOGPS_LOGS>
-6.85

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_POLAR_SURFACE_AREA>
0

> <JCHEM_REFRACTIVITY>
70.7648

> <JCHEM_ROTATABLE_BOND_COUNT>
11

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
3.03e-05 g/l

> <JCHEM_TRADITIONAL_IUPAC>
3-methyltetradecane

> <JCHEM_VEBER_RULE>
0

$$$$
Download

3D-SDF for HMDB0030300 (3-Methyltetradecane)

HMDB0030300
     RDKit          3D
3-Methyltetradecane
 47 46  0  0  0  0  0  0  0  0999 V2000
    5.7476    1.2188   -0.3471 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7345    0.4045   -1.1569 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8525   -1.0341   -0.7244 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5853   -1.1785    0.7358 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1952   -0.6973    1.0716 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2003   -1.5067    0.2921 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7995   -1.0639    0.6494 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6372    0.3872    0.3024 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7432    0.8494    0.6380 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8295    0.1101   -0.0993 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1921    0.6612    0.2920 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3046   -0.0552   -0.4267 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1032    0.1314   -1.9002 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6091    0.5940    0.0386 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8021   -0.0444   -0.6181 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2440    1.9186   -1.0271 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5209    0.5638    0.1022 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2155    1.7310    0.4852 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7292    0.8253   -1.0659 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9998    0.4960   -2.2563 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2215   -1.6950   -1.3543 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9089   -1.4025   -0.9437 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3551   -0.6742    1.3614 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6326   -2.2742    1.0217 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0071   -0.7833    2.1785 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1579    0.3614    0.7527 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3377   -1.3529   -0.8146 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3084   -2.5925    0.4471 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7119   -1.2189    1.7638 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0547   -1.7105    0.1382 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3243    1.0351    0.9171 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8752    0.4879   -0.7793 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9347    0.6637    1.7312 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8306    1.9361    0.4181 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7738   -0.9658    0.2437 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6452    0.1200   -1.1708 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3192    0.5016    1.3780 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2177    1.7150    0.0005 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3314   -1.1282   -0.1786 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0592    0.1092   -2.4287 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5793    1.0988   -2.1303 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4382   -0.6822   -2.2624 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5647    1.6813   -0.1612 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7115    0.4544    1.1340 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2220    0.5677   -1.4354 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6304   -0.2247    0.1132 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5150   -1.0337   -1.0074 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
 14 15  1  0
  1 16  1  0
  1 17  1  0
  1 18  1  0
  2 19  1  0
  2 20  1  0
  3 21  1  0
  3 22  1  0
  4 23  1  0
  4 24  1  0
  5 25  1  0
  5 26  1  0
  6 27  1  0
  6 28  1  0
  7 29  1  0
  7 30  1  0
  8 31  1  0
  8 32  1  0
  9 33  1  0
  9 34  1  0
 10 35  1  0
 10 36  1  0
 11 37  1  0
 11 38  1  0
 12 39  1  0
 13 40  1  0
 13 41  1  0
 13 42  1  0
 14 43  1  0
 14 44  1  0
 15 45  1  0
 15 46  1  0
 15 47  1  0
M  END
Download

PDB for HMDB0030300 (3-Methyltetradecane)

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       8.113  -5.335   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      25.451  -4.565   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      22.783  -3.025   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       9.446  -4.565   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      24.117  -5.335   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      10.780  -5.335   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      12.114  -4.565   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      13.447  -5.335   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      14.781  -4.565   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      16.115  -5.335   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      17.448  -4.565   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      18.782  -5.335   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      20.116  -4.565   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      21.449  -5.335   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      22.783  -4.565   0.000  0.00  0.00           C+0
CONECT    1    4                                                            
CONECT    2    5                                                            
CONECT    3   15                                                            
CONECT    4    1    6                                                       
CONECT    5    2   15                                                       
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   12   14                                                       
CONECT   14   13   15                                                       
CONECT   15    3    5   14                                                  
MASTER        0    0    0    0    0    0    0    0   15    0   28    0
END
Download

3D PDB for HMDB0030300 (3-Methyltetradecane)

COMPND    HMDB0030300
HETATM    1  C1  UNL     1       5.748   1.219  -0.347  1.00  0.00           C  
HETATM    2  C2  UNL     1       4.734   0.405  -1.157  1.00  0.00           C  
HETATM    3  C3  UNL     1       4.853  -1.034  -0.724  1.00  0.00           C  
HETATM    4  C4  UNL     1       4.585  -1.179   0.736  1.00  0.00           C  
HETATM    5  C5  UNL     1       3.195  -0.697   1.072  1.00  0.00           C  
HETATM    6  C6  UNL     1       2.200  -1.507   0.292  1.00  0.00           C  
HETATM    7  C7  UNL     1       0.799  -1.064   0.649  1.00  0.00           C  
HETATM    8  C8  UNL     1       0.637   0.387   0.302  1.00  0.00           C  
HETATM    9  C9  UNL     1      -0.743   0.849   0.638  1.00  0.00           C  
HETATM   10  C10 UNL     1      -1.830   0.110  -0.099  1.00  0.00           C  
HETATM   11  C11 UNL     1      -3.192   0.661   0.292  1.00  0.00           C  
HETATM   12  C12 UNL     1      -4.305  -0.055  -0.427  1.00  0.00           C  
HETATM   13  C13 UNL     1      -4.103   0.131  -1.900  1.00  0.00           C  
HETATM   14  C14 UNL     1      -5.609   0.594   0.039  1.00  0.00           C  
HETATM   15  C15 UNL     1      -6.802  -0.044  -0.618  1.00  0.00           C  
HETATM   16  H1  UNL     1       6.244   1.919  -1.027  1.00  0.00           H  
HETATM   17  H2  UNL     1       6.521   0.564   0.102  1.00  0.00           H  
HETATM   18  H3  UNL     1       5.216   1.731   0.485  1.00  0.00           H  
HETATM   19  H4  UNL     1       3.729   0.825  -1.066  1.00  0.00           H  
HETATM   20  H5  UNL     1       5.000   0.496  -2.256  1.00  0.00           H  
HETATM   21  H6  UNL     1       4.221  -1.695  -1.354  1.00  0.00           H  
HETATM   22  H7  UNL     1       5.909  -1.403  -0.944  1.00  0.00           H  
HETATM   23  H8  UNL     1       5.355  -0.674   1.361  1.00  0.00           H  
HETATM   24  H9  UNL     1       4.633  -2.274   1.022  1.00  0.00           H  
HETATM   25  H10 UNL     1       3.007  -0.783   2.179  1.00  0.00           H  
HETATM   26  H11 UNL     1       3.158   0.361   0.753  1.00  0.00           H  
HETATM   27  H12 UNL     1       2.338  -1.353  -0.815  1.00  0.00           H  
HETATM   28  H13 UNL     1       2.308  -2.593   0.447  1.00  0.00           H  
HETATM   29  H14 UNL     1       0.712  -1.219   1.764  1.00  0.00           H  
HETATM   30  H15 UNL     1       0.055  -1.710   0.138  1.00  0.00           H  
HETATM   31  H16 UNL     1       1.324   1.035   0.917  1.00  0.00           H  
HETATM   32  H17 UNL     1       0.875   0.488  -0.779  1.00  0.00           H  
HETATM   33  H18 UNL     1      -0.935   0.664   1.731  1.00  0.00           H  
HETATM   34  H19 UNL     1      -0.831   1.936   0.418  1.00  0.00           H  
HETATM   35  H20 UNL     1      -1.774  -0.966   0.244  1.00  0.00           H  
HETATM   36  H21 UNL     1      -1.645   0.120  -1.171  1.00  0.00           H  
HETATM   37  H22 UNL     1      -3.319   0.502   1.378  1.00  0.00           H  
HETATM   38  H23 UNL     1      -3.218   1.715   0.000  1.00  0.00           H  
HETATM   39  H24 UNL     1      -4.331  -1.128  -0.179  1.00  0.00           H  
HETATM   40  H25 UNL     1      -5.059   0.109  -2.429  1.00  0.00           H  
HETATM   41  H26 UNL     1      -3.579   1.099  -2.130  1.00  0.00           H  
HETATM   42  H27 UNL     1      -3.438  -0.682  -2.262  1.00  0.00           H  
HETATM   43  H28 UNL     1      -5.565   1.681  -0.161  1.00  0.00           H  
HETATM   44  H29 UNL     1      -5.711   0.454   1.134  1.00  0.00           H  
HETATM   45  H30 UNL     1      -7.222   0.568  -1.435  1.00  0.00           H  
HETATM   46  H31 UNL     1      -7.630  -0.225   0.113  1.00  0.00           H  
HETATM   47  H32 UNL     1      -6.515  -1.034  -1.007  1.00  0.00           H  
CONECT    1    2   16   17   18
CONECT    2    3   19   20
CONECT    3    4   21   22
CONECT    4    5   23   24
CONECT    5    6   25   26
CONECT    6    7   27   28
CONECT    7    8   29   30
CONECT    8    9   31   32
CONECT    9   10   33   34
CONECT   10   11   35   36
CONECT   11   12   37   38
CONECT   12   13   14   39
CONECT   13   40   41   42
CONECT   14   15   43   44
CONECT   15   45   46   47
END
Download

SMILES for HMDB0030300 (3-Methyltetradecane)

CCCCCCCCCCCC(C)CC
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INCHI for HMDB0030300 (3-Methyltetradecane)

InChI=1S/C15H32/c1-4-6-7-8-9-10-11-12-13-14-15(3)5-2/h15H,4-14H2,1-3H3
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View in JSmolView Stereo Labels
Synonyms
ValueSource
3-Methyl-tetradecaneHMDB
Chemical FormulaC15H32
Average Molecular Weight212.4146
Monoisotopic Molecular Weight212.250401024
IUPAC Name3-methyltetradecane
Traditional Name3-methyltetradecane
CAS Registry Number18435-22-8
SMILES
CCCCCCCCCCCC(C)CC
InChI Identifier
InChI=1S/C15H32/c1-4-6-7-8-9-10-11-12-13-14-15(3)5-2/h15H,4-14H2,1-3H3
InChI KeyHXUYUZCPGPKNGS-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
RoleNot Available
Physical Properties
StateNot Available
Experimental Molecular Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling Point264.00 to 265.00 °C. @ 760.00 mm HgThe Good Scents Company Information System
Water Solubility0.0033 mg/L @ 25 °C (est)The Good Scents Company Information System
LogP8.194 (est)The Good Scents Company Information System
Experimental Chromatographic PropertiesNot Available
Predicted Molecular Properties
PropertyValueSource
Water Solubility3.0e-05 g/LALOGPS
logP8.27ALOGPS
logP6.97ChemAxon
logS-6.8ALOGPS
Physiological Charge0ChemAxon
Hydrogen Acceptor Count0ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area0 ŲChemAxon
Rotatable Bond Count11ChemAxon
Refractivity70.76 m³·mol⁻¹ChemAxon
Polarizability30.79 ųChemAxon
Number of Rings0ChemAxon
BioavailabilityNoChemAxon
Rule of FiveNoChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Predicted Chromatographic Properties

Predicted Collision Cross Sections

PredictorAdduct TypeCCS Value (Å2)Reference
DarkChem[M+H]+155.59531661259
DarkChem[M-H]-155.81631661259
DeepCCS[M+H]+162.45830932474
DeepCCS[M-H]-158.43830932474
DeepCCS[M-2H]-196.19530932474
DeepCCS[M+Na]+171.85830932474
AllCCS[M+H]+164.632859911
AllCCS[M+H-H2O]+161.232859911
AllCCS[M+NH4]+167.932859911
AllCCS[M+Na]+168.832859911
AllCCS[M-H]-164.832859911
AllCCS[M+Na-2H]-166.432859911
AllCCS[M+HCOO]-168.332859911

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
3-MethyltetradecaneCCCCCCCCCCCC(C)CC1466.4Standard polar33892256
3-MethyltetradecaneCCCCCCCCCCCC(C)CC1468.7Standard non polar33892256
3-MethyltetradecaneCCCCCCCCCCCC(C)CC1476.6Semi standard non polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted GC-MSPredicted GC-MS Spectrum - 3-Methyltetradecane GC-MS (Non-derivatized) - 70eV, Positivesplash10-0a4j-9800000000-bc2fa60915d1a0c1a03c2017-09-01Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 3-Methyltetradecane 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 - 3-Methyltetradecane 10V, Positive-QTOFsplash10-03di-1290000000-7186245fa9d1aae2f2142015-04-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 3-Methyltetradecane 20V, Positive-QTOFsplash10-03di-9850000000-9810fc30d60fcb9071902015-04-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 3-Methyltetradecane 40V, Positive-QTOFsplash10-0abc-9200000000-5bf76889960ee71903dd2015-04-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 3-Methyltetradecane 10V, Negative-QTOFsplash10-03di-0090000000-4db6731c8a76369beb4d2015-04-25Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 3-Methyltetradecane 20V, Negative-QTOFsplash10-03di-0190000000-1b8f5e696b7cec7e76082015-04-25Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 3-Methyltetradecane 40V, Negative-QTOFsplash10-01pk-6910000000-367723988c90d4b1a01a2015-04-25Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 3-Methyltetradecane 10V, Positive-QTOFsplash10-08mr-9040000000-174153a6915efefdcdba2021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 3-Methyltetradecane 20V, Positive-QTOFsplash10-0abi-9000000000-5cb8b9a41995489cb8802021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 3-Methyltetradecane 40V, Positive-QTOFsplash10-052f-9000000000-595e5e641dcfc4267fa62021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 3-Methyltetradecane 10V, Negative-QTOFsplash10-03di-0090000000-3e54a297cd20416e2d032021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 3-Methyltetradecane 20V, Negative-QTOFsplash10-03di-0090000000-3e54a297cd20416e2d032021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 3-Methyltetradecane 40V, Negative-QTOFsplash10-03di-4960000000-f04c7d2dd959a08152002021-09-22Wishart 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 IDFDB002137
KNApSAcK IDNot Available
Chemspider ID78235
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound86735
PDB IDNot Available
ChEBI IDNot Available
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB IDNot Available
Good Scents IDrw1580221
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.. .