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Showing metabocard for 5-Propyltridecane (HMDB0030297)

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Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2012-09-11 17:35:59 UTC
Update Date2022-03-07 02:52:30 UTC
HMDB IDHMDB0030297
Secondary Accession Numbers
  • HMDB30297
Metabolite Identification
Common Name5-Propyltridecane
Description5-Propyltridecane belongs to the class of organic compounds known as branched alkanes. These are acyclic branched hydrocarbons having the general formula CnH2n+2. Based on a literature review very few articles have been published on 5-Propyltridecane.
Structure
Data?1563861966
MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0030297 (5-Propyltridecane)


  Mrv0541 05061305082D          

 16 15  0  0  0  0            999 V2000
    3.8230   -1.7309    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3967   -1.7309    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8243    0.3316    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5375   -2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6822   -2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8243   -0.4934    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2520   -1.7309    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9677   -1.7309    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9664   -2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6809   -1.7309    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3954   -2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1099   -1.7309    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5388   -0.9059    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2533   -2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8243   -2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5388   -1.7309    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  4  1  1  0  0  0  0
  5  2  1  0  0  0  0
  6  3  1  0  0  0  0
  7  4  1  0  0  0  0
  8  5  1  0  0  0  0
  9  7  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  6  1  0  0  0  0
 14  8  1  0  0  0  0
 15 12  1  0  0  0  0
 16 13  1  0  0  0  0
 16 14  1  0  0  0  0
 16 15  1  0  0  0  0
M  END
Download

3D MOL for HMDB0030297 (5-Propyltridecane)

HMDB0030297
     RDKit          3D
5-Propyltridecane
 50 49  0  0  0  0  0  0  0  0999 V2000
    6.6221    0.3254    1.6912 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4370    0.4977    0.7608 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3181   -0.7653   -0.0570 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1745   -0.7328   -1.0404 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8959   -0.5526   -0.2786 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6868   -0.5162   -1.1946 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4191   -0.3294   -0.3408 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7198   -0.3017   -1.2847 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0967   -0.1206   -0.5943 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3390   -1.2204    0.3464 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6062   -1.2950    1.1028 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5166   -2.5756    1.9589 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1330    1.2815   -0.1726 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3077    1.8470    0.5138 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6115    1.7647   -0.2310 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5643    2.4945   -1.5555 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4756   -0.5432    2.3466 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5490    0.1526    1.0925 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8020    1.2238    2.3186 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5417    0.6527    1.4271 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6015    1.3490    0.0822 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1734   -1.6258    0.6208 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3031   -0.8923   -0.5719 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1710   -1.7221   -1.5482 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3177    0.0931   -1.7878 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9427    0.4623    0.2116 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7967   -1.3683    0.4498 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8059    0.2952   -1.9279 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6484   -1.4767   -1.7420 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5008    0.5878    0.2337 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4419   -1.1761    0.3679 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7687   -1.1650   -1.9726 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6125    0.5982   -1.9260 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8146   -0.2282   -1.4667 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2943   -2.1851   -0.2657 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4538   -1.3467    1.0308 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8520   -0.5115    1.8020 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4599   -1.4068    0.3771 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0466   -3.3408    1.3391 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5340   -2.9290    2.2311 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9859   -2.3531    2.9040 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9620    1.9096   -1.0966 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2387    1.5206    0.4745 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4416    1.6529    1.5730 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0969    2.9964    0.5124 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9870    0.7662   -0.4256 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3715    2.2916    0.3971 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5644    2.3485   -2.0301 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8352    2.0008   -2.2349 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4106    3.5682   -1.4555 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
  9 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
  1 17  1  0
  1 18  1  0
  1 19  1  0
  2 20  1  0
  2 21  1  0
  3 22  1  0
  3 23  1  0
  4 24  1  0
  4 25  1  0
  5 26  1  0
  5 27  1  0
  6 28  1  0
  6 29  1  0
  7 30  1  0
  7 31  1  0
  8 32  1  0
  8 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
 12 40  1  0
 12 41  1  0
 13 42  1  0
 13 43  1  0
 14 44  1  0
 14 45  1  0
 15 46  1  0
 15 47  1  0
 16 48  1  0
 16 49  1  0
 16 50  1  0
M  END
Download

3D SDF for HMDB0030297 (5-Propyltridecane)


  Mrv0541 05061305082D          

 16 15  0  0  0  0            999 V2000
    3.8230   -1.7309    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3967   -1.7309    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8243    0.3316    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5375   -2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6822   -2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8243   -0.4934    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2520   -1.7309    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9677   -1.7309    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9664   -2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6809   -1.7309    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3954   -2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1099   -1.7309    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5388   -0.9059    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2533   -2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8243   -2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5388   -1.7309    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  4  1  1  0  0  0  0
  5  2  1  0  0  0  0
  6  3  1  0  0  0  0
  7  4  1  0  0  0  0
  8  5  1  0  0  0  0
  9  7  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  6  1  0  0  0  0
 14  8  1  0  0  0  0
 15 12  1  0  0  0  0
 16 13  1  0  0  0  0
 16 14  1  0  0  0  0
 16 15  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0030297

> <DATABASE_NAME>
hmdb

> <SMILES>
CCCCCCCCC(CCC)CCCC

> <INCHI_IDENTIFIER>
InChI=1S/C16H34/c1-4-7-9-10-11-12-15-16(13-6-3)14-8-5-2/h16H,4-15H2,1-3H3

> <INCHI_KEY>
SCMYWAVVKSTDNI-UHFFFAOYSA-N

> <FORMULA>
C16H34

> <MOLECULAR_WEIGHT>
226.4412

> <EXACT_MASS>
226.266051088

> <JCHEM_ACCEPTOR_COUNT>
0

> <JCHEM_AVERAGE_POLARIZABILITY>
32.71539649761611

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
5-propyltridecane

> <ALOGPS_LOGP>
8.56

> <JCHEM_LOGP>
7.4192749739999995

> <ALOGPS_LOGS>
-7.04

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_POLAR_SURFACE_AREA>
0

> <JCHEM_REFRACTIVITY>
75.3658

> <JCHEM_ROTATABLE_BOND_COUNT>
12

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.08e-05 g/l

> <JCHEM_TRADITIONAL_IUPAC>
5-propyltridecane

> <JCHEM_VEBER_RULE>
0

$$$$
Download

3D-SDF for HMDB0030297 (5-Propyltridecane)

HMDB0030297
     RDKit          3D
5-Propyltridecane
 50 49  0  0  0  0  0  0  0  0999 V2000
    6.6221    0.3254    1.6912 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4370    0.4977    0.7608 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3181   -0.7653   -0.0570 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1745   -0.7328   -1.0404 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8959   -0.5526   -0.2786 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6868   -0.5162   -1.1946 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4191   -0.3294   -0.3408 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7198   -0.3017   -1.2847 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0967   -0.1206   -0.5943 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3390   -1.2204    0.3464 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6062   -1.2950    1.1028 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5166   -2.5756    1.9589 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1330    1.2815   -0.1726 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3077    1.8470    0.5138 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6115    1.7647   -0.2310 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5643    2.4945   -1.5555 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4756   -0.5432    2.3466 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5490    0.1526    1.0925 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8020    1.2238    2.3186 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5417    0.6527    1.4271 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6015    1.3490    0.0822 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1734   -1.6258    0.6208 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3031   -0.8923   -0.5719 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1710   -1.7221   -1.5482 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3177    0.0931   -1.7878 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9427    0.4623    0.2116 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7967   -1.3683    0.4498 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8059    0.2952   -1.9279 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6484   -1.4767   -1.7420 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5008    0.5878    0.2337 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4419   -1.1761    0.3679 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7687   -1.1650   -1.9726 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6125    0.5982   -1.9260 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8146   -0.2282   -1.4667 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2943   -2.1851   -0.2657 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4538   -1.3467    1.0308 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8520   -0.5115    1.8020 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4599   -1.4068    0.3771 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0466   -3.3408    1.3391 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5340   -2.9290    2.2311 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9859   -2.3531    2.9040 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9620    1.9096   -1.0966 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2387    1.5206    0.4745 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4416    1.6529    1.5730 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0969    2.9964    0.5124 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9870    0.7662   -0.4256 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3715    2.2916    0.3971 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5644    2.3485   -2.0301 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8352    2.0008   -2.2349 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4106    3.5682   -1.4555 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
  9 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
  1 17  1  0
  1 18  1  0
  1 19  1  0
  2 20  1  0
  2 21  1  0
  3 22  1  0
  3 23  1  0
  4 24  1  0
  4 25  1  0
  5 26  1  0
  5 27  1  0
  6 28  1  0
  6 29  1  0
  7 30  1  0
  7 31  1  0
  8 32  1  0
  8 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
 12 40  1  0
 12 41  1  0
 13 42  1  0
 13 43  1  0
 14 44  1  0
 14 45  1  0
 15 46  1  0
 15 47  1  0
 16 48  1  0
 16 49  1  0
 16 50  1  0
M  END
Download

PDB for HMDB0030297 (5-Propyltridecane)

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       7.136  -3.231   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      23.141  -3.231   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      16.472   0.619   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       8.470  -4.001   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      21.807  -4.001   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      16.472  -0.921   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       9.804  -3.231   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      20.473  -3.231   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      11.137  -4.001   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      12.471  -3.231   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      13.805  -4.001   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      15.138  -3.231   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      17.806  -1.691   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      19.139  -4.001   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      16.472  -4.001   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      17.806  -3.231   0.000  0.00  0.00           C+0
CONECT    1    4                                                            
CONECT    2    5                                                            
CONECT    3    6                                                            
CONECT    4    1    7                                                       
CONECT    5    2    8                                                       
CONECT    6    3   13                                                       
CONECT    7    4    9                                                       
CONECT    8    5   14                                                       
CONECT    9    7   10                                                       
CONECT   10    9   11                                                       
CONECT   11   10   12                                                       
CONECT   12   11   15                                                       
CONECT   13    6   16                                                       
CONECT   14    8   16                                                       
CONECT   15   12   16                                                       
CONECT   16   13   14   15                                                  
MASTER        0    0    0    0    0    0    0    0   16    0   30    0
END
Download

3D PDB for HMDB0030297 (5-Propyltridecane)

COMPND    HMDB0030297
HETATM    1  C1  UNL     1       6.622   0.325   1.691  1.00  0.00           C  
HETATM    2  C2  UNL     1       5.437   0.498   0.761  1.00  0.00           C  
HETATM    3  C3  UNL     1       5.318  -0.765  -0.057  1.00  0.00           C  
HETATM    4  C4  UNL     1       4.174  -0.733  -1.040  1.00  0.00           C  
HETATM    5  C5  UNL     1       2.896  -0.553  -0.279  1.00  0.00           C  
HETATM    6  C6  UNL     1       1.687  -0.516  -1.195  1.00  0.00           C  
HETATM    7  C7  UNL     1       0.419  -0.329  -0.341  1.00  0.00           C  
HETATM    8  C8  UNL     1      -0.720  -0.302  -1.285  1.00  0.00           C  
HETATM    9  C9  UNL     1      -2.097  -0.121  -0.594  1.00  0.00           C  
HETATM   10  C10 UNL     1      -2.339  -1.220   0.346  1.00  0.00           C  
HETATM   11  C11 UNL     1      -3.606  -1.295   1.103  1.00  0.00           C  
HETATM   12  C12 UNL     1      -3.517  -2.576   1.959  1.00  0.00           C  
HETATM   13  C13 UNL     1      -2.133   1.281  -0.173  1.00  0.00           C  
HETATM   14  C14 UNL     1      -3.308   1.847   0.514  1.00  0.00           C  
HETATM   15  C15 UNL     1      -4.612   1.765  -0.231  1.00  0.00           C  
HETATM   16  C16 UNL     1      -4.564   2.494  -1.556  1.00  0.00           C  
HETATM   17  H1  UNL     1       6.476  -0.543   2.347  1.00  0.00           H  
HETATM   18  H2  UNL     1       7.549   0.153   1.092  1.00  0.00           H  
HETATM   19  H3  UNL     1       6.802   1.224   2.319  1.00  0.00           H  
HETATM   20  H4  UNL     1       4.542   0.653   1.427  1.00  0.00           H  
HETATM   21  H5  UNL     1       5.601   1.349   0.082  1.00  0.00           H  
HETATM   22  H6  UNL     1       5.173  -1.626   0.621  1.00  0.00           H  
HETATM   23  H7  UNL     1       6.303  -0.892  -0.572  1.00  0.00           H  
HETATM   24  H8  UNL     1       4.171  -1.722  -1.548  1.00  0.00           H  
HETATM   25  H9  UNL     1       4.318   0.093  -1.788  1.00  0.00           H  
HETATM   26  H10 UNL     1       2.943   0.462   0.212  1.00  0.00           H  
HETATM   27  H11 UNL     1       2.797  -1.368   0.450  1.00  0.00           H  
HETATM   28  H12 UNL     1       1.806   0.295  -1.928  1.00  0.00           H  
HETATM   29  H13 UNL     1       1.648  -1.477  -1.742  1.00  0.00           H  
HETATM   30  H14 UNL     1       0.501   0.588   0.234  1.00  0.00           H  
HETATM   31  H15 UNL     1       0.442  -1.176   0.368  1.00  0.00           H  
HETATM   32  H16 UNL     1      -0.769  -1.165  -1.973  1.00  0.00           H  
HETATM   33  H17 UNL     1      -0.613   0.598  -1.926  1.00  0.00           H  
HETATM   34  H18 UNL     1      -2.815  -0.228  -1.467  1.00  0.00           H  
HETATM   35  H19 UNL     1      -2.294  -2.185  -0.266  1.00  0.00           H  
HETATM   36  H20 UNL     1      -1.454  -1.347   1.031  1.00  0.00           H  
HETATM   37  H21 UNL     1      -3.852  -0.511   1.802  1.00  0.00           H  
HETATM   38  H22 UNL     1      -4.460  -1.407   0.377  1.00  0.00           H  
HETATM   39  H23 UNL     1      -3.047  -3.341   1.339  1.00  0.00           H  
HETATM   40  H24 UNL     1      -4.534  -2.929   2.231  1.00  0.00           H  
HETATM   41  H25 UNL     1      -2.986  -2.353   2.904  1.00  0.00           H  
HETATM   42  H26 UNL     1      -1.962   1.910  -1.097  1.00  0.00           H  
HETATM   43  H27 UNL     1      -1.239   1.521   0.475  1.00  0.00           H  
HETATM   44  H28 UNL     1      -3.442   1.653   1.573  1.00  0.00           H  
HETATM   45  H29 UNL     1      -3.097   2.996   0.512  1.00  0.00           H  
HETATM   46  H30 UNL     1      -4.987   0.766  -0.426  1.00  0.00           H  
HETATM   47  H31 UNL     1      -5.371   2.292   0.397  1.00  0.00           H  
HETATM   48  H32 UNL     1      -5.564   2.348  -2.030  1.00  0.00           H  
HETATM   49  H33 UNL     1      -3.835   2.001  -2.235  1.00  0.00           H  
HETATM   50  H34 UNL     1      -4.411   3.568  -1.456  1.00  0.00           H  
CONECT    1    2   17   18   19
CONECT    2    3   20   21
CONECT    3    4   22   23
CONECT    4    5   24   25
CONECT    5    6   26   27
CONECT    6    7   28   29
CONECT    7    8   30   31
CONECT    8    9   32   33
CONECT    9   10   13   34
CONECT   10   11   35   36
CONECT   11   12   37   38
CONECT   12   39   40   41
CONECT   13   14   42   43
CONECT   14   15   44   45
CONECT   15   16   46   47
CONECT   16   48   49   50
END
Download

SMILES for HMDB0030297 (5-Propyltridecane)

CCCCCCCCC(CCC)CCCC
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INCHI for HMDB0030297 (5-Propyltridecane)

InChI=1S/C16H34/c1-4-7-9-10-11-12-15-16(13-6-3)14-8-5-2/h16H,4-15H2,1-3H3
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View in JSmolView Stereo Labels
Synonyms
ValueSource
5-Propyl-tridecaneHMDB
Chemical FormulaC16H34
Average Molecular Weight226.4412
Monoisotopic Molecular Weight226.266051088
IUPAC Name5-propyltridecane
Traditional Name5-propyltridecane
CAS Registry Number55045-11-9
SMILES
CCCCCCCCC(CCC)CCCC
InChI Identifier
InChI=1S/C16H34/c1-4-7-9-10-11-12-15-16(13-6-3)14-8-5-2/h16H,4-15H2,1-3H3
InChI KeySCMYWAVVKSTDNI-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
Biological locationRoute of exposureSource
ProcessNot Available
RoleNot Available
Physical Properties
StateNot Available
Experimental Molecular Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling Point272.38 °C. @ 760.00 mm Hg (est)The Good Scents Company Information System
Water Solubility0.0011 mg/L @ 25 °C (est)The Good Scents Company Information System
LogP8.703 (est)The Good Scents Company Information System
Experimental Chromatographic PropertiesNot Available
Predicted Molecular Properties
PropertyValueSource
Water Solubility2.1e-05 g/LALOGPS
logP8.56ALOGPS
logP7.42ChemAxon
logS-7ALOGPS
Physiological Charge0ChemAxon
Hydrogen Acceptor Count0ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area0 ŲChemAxon
Rotatable Bond Count12ChemAxon
Refractivity75.37 m³·mol⁻¹ChemAxon
Polarizability32.72 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]+158.5531661259
DarkChem[M-H]-158.52531661259
DeepCCS[M+H]+163.23130932474
DeepCCS[M-H]-159.76530932474
DeepCCS[M-2H]-197.01230932474
DeepCCS[M+Na]+172.67530932474
AllCCS[M+H]+170.232859911
AllCCS[M+H-H2O]+166.932859911
AllCCS[M+NH4]+173.232859911
AllCCS[M+Na]+174.132859911
AllCCS[M-H]-168.732859911
AllCCS[M+Na-2H]-170.332859911
AllCCS[M+HCOO]-172.132859911

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
5-PropyltridecaneCCCCCCCCC(CCC)CCCC1550.7Standard polar33892256
5-PropyltridecaneCCCCCCCCC(CCC)CCCC1519.9Standard non polar33892256
5-PropyltridecaneCCCCCCCCC(CCC)CCCC1493.2Semi standard non polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted GC-MSPredicted GC-MS Spectrum - 5-Propyltridecane GC-MS (Non-derivatized) - 70eV, Positivesplash10-03ea-3900000000-7aa9753991739e246d9d2017-09-01Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 5-Propyltridecane 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 - 5-Propyltridecane 10V, Positive-QTOFsplash10-004i-0290000000-b9f5dde8f316b4d324e52016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 5-Propyltridecane 20V, Positive-QTOFsplash10-004i-5940000000-82985f8e5878a6c97f692016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 5-Propyltridecane 40V, Positive-QTOFsplash10-052f-9300000000-d95e11fe22dd63c262112016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 5-Propyltridecane 10V, Negative-QTOFsplash10-004i-0090000000-36e8d1674a475c252a932016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 5-Propyltridecane 20V, Negative-QTOFsplash10-004i-0190000000-95587e6af9d07548c6432016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 5-Propyltridecane 40V, Negative-QTOFsplash10-05o1-3920000000-e9c689000926ab23778e2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 5-Propyltridecane 10V, Negative-QTOFsplash10-004i-0090000000-c9cdf1e49f75010ec1b92021-09-21Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 5-Propyltridecane 20V, Negative-QTOFsplash10-004i-0090000000-260b00814cf943ce5ea22021-09-21Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 5-Propyltridecane 40V, Negative-QTOFsplash10-004i-0920000000-95515c97d1e30cd9948d2021-09-21Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 5-Propyltridecane 10V, Positive-QTOFsplash10-004i-6290000000-0abf17aa36f8f92a85ac2021-09-25Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 5-Propyltridecane 20V, Positive-QTOFsplash10-0a4i-9200000000-aab2239776cdde4554752021-09-25Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 5-Propyltridecane 40V, Positive-QTOFsplash10-0btc-9100000000-aa53c9380a97ccc3626c2021-09-25Wishart 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 IDFDB002134
KNApSAcK IDC00057437
Chemspider ID37697
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound41310
PDB IDNot Available
ChEBI IDNot Available
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB IDNot Available
Good Scents IDrw1121521
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.. .