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Showing metabocard for 1-Pentadecene (HMDB0031082)

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Record Information
Version5.0
StatusDetected but not Quantified
Creation Date2012-09-11 17:40:51 UTC
Update Date2022-03-07 02:52:49 UTC
HMDB IDHMDB0031082
Secondary Accession Numbers
  • HMDB31082
Metabolite Identification
Common Name1-Pentadecene
Description1-Pentadecene, also known as pentadec-1-ene, belongs to the class of organic compounds known as unsaturated aliphatic hydrocarbons. These are aliphatic Hydrocarbons that contains one or more unsaturated carbon atoms. 1-Pentadecene is an unbranched fifteen-carbon alkene with one double bond between C-1 and C-2. These compounds contain one or more double or triple bonds. Thus, 1-pentadecene is considered to be a hydrocarbon lipid molecule. 1-Pentadecene is a very hydrophobic molecule, practically insoluble in water, and relatively neutral. 1-Pentadecene is found, on average, in the highest concentration within safflowers. 1-Pentadecene has also been detected, but not quantified, in burdocks and watermelons. This could make 1-pentadecene a potential biomarker for the consumption of these foods.
Structure
Thumb
MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0031082 (1-Pentadecene)

  Mrv1652305261923512D          

 15 14  0  0  0  0            999 V2000
   -4.4270    2.5559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5756    2.5559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7125    2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8612    2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9980    2.5559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1467    2.5559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2836    2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4322    2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5691    2.5559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7177    2.5559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8546    2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0033    2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1401    2.5559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2888    2.5559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5743    2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  3  1  2  0  0  0  0
  4  2  1  0  0  0  0
  5  3  1  0  0  0  0
  6  4  1  0  0  0  0
  7  5  1  0  0  0  0
  8  6  1  0  0  0  0
  9  7  1  0  0  0  0
 10  8  1  0  0  0  0
 11  9  1  0  0  0  0
 12 10  1  0  0  0  0
 13 11  1  0  0  0  0
 14 12  1  0  0  0  0
 15 13  1  0  0  0  0
 15 14  1  0  0  0  0
M  END
Download

3D MOL for HMDB0031082 (1-Pentadecene)

HMDB0031082
     RDKit          3D
1-Pentadecene
 45 44  0  0  0  0  0  0  0  0999 V2000
    3.6494    2.4306    0.0364 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2851    1.8028   -0.9118 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0152    0.5319   -0.7592 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7728   -0.2147    0.4970 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3628   -0.6773    0.6252 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9680   -1.6269   -0.5099 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5457   -2.1158   -0.3609 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5278   -1.0026   -0.3768 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8424   -1.6335   -0.2285 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9243   -0.5175   -0.2401 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2042   -1.2299   -0.0918 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4795   -0.5292   -0.0915 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8385    0.4798    0.9092 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0192    1.7183    1.0168 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9840    2.4972   -0.2912 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5634    2.1201    1.0689 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1300    3.3785   -0.1838 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2534    2.2950   -1.9094 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8005   -0.1124   -1.6382 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1284    0.7480   -0.8112 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4475   -1.1038    0.4927 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0337    0.4147    1.3816 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2888   -1.3030    1.5519 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6252    0.1114    0.7486 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6600   -2.4885   -0.5306 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0986   -1.0724   -1.4516 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5055   -2.6295    0.6431 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3313   -2.8913   -1.1073 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6235   -0.4966   -1.3635 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6850   -0.2961    0.4448 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0621   -2.2832   -1.0896 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9099   -2.1757    0.7102 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7758   -0.0082   -1.2077 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6011    0.1327    0.5793 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1022   -1.8834    0.8406 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2137   -2.0221   -0.9138 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2865   -1.3452   -0.0817 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6359   -0.0985   -1.1344 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8806    0.8519    0.6192 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0429    0.0248    1.9171 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6413    2.4107    1.6997 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0246    1.6503    1.4162 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2024    3.2839   -0.1478 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6996    1.8761   -1.1415 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9306    2.9986   -0.4904 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  3
  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
 13 14  1  0
 14 15  1  0
  1 16  1  0
  1 17  1  0
  2 18  1  0
  3 19  1  0
  3 20  1  0
  4 21  1  0
  4 22  1  0
  5 23  1  0
  5 24  1  0
  6 25  1  0
  6 26  1  0
  7 27  1  0
  7 28  1  0
  8 29  1  0
  8 30  1  0
  9 31  1  0
  9 32  1  0
 10 33  1  0
 10 34  1  0
 11 35  1  0
 11 36  1  0
 12 37  1  0
 12 38  1  0
 13 39  1  0
 13 40  1  0
 14 41  1  0
 14 42  1  0
 15 43  1  0
 15 44  1  0
 15 45  1  0
M  END
Download

3D SDF for HMDB0031082 (1-Pentadecene)

  Mrv1652305261923512D          

 15 14  0  0  0  0            999 V2000
   -4.4270    2.5559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5756    2.5559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7125    2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8612    2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9980    2.5559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1467    2.5559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2836    2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4322    2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5691    2.5559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7177    2.5559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8546    2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0033    2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1401    2.5559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2888    2.5559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5743    2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  3  1  2  0  0  0  0
  4  2  1  0  0  0  0
  5  3  1  0  0  0  0
  6  4  1  0  0  0  0
  7  5  1  0  0  0  0
  8  6  1  0  0  0  0
  9  7  1  0  0  0  0
 10  8  1  0  0  0  0
 11  9  1  0  0  0  0
 12 10  1  0  0  0  0
 13 11  1  0  0  0  0
 14 12  1  0  0  0  0
 15 13  1  0  0  0  0
 15 14  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0031082

> <DATABASE_NAME>
hmdb

> <SMILES>
CCCCCCCCCCCCCC=C

> <INCHI_IDENTIFIER>
InChI=1S/C15H30/c1-3-5-7-9-11-13-15-14-12-10-8-6-4-2/h3H,1,4-15H2,2H3

> <INCHI_KEY>
PJLHTVIBELQURV-UHFFFAOYSA-N

> <FORMULA>
C15H30

> <MOLECULAR_WEIGHT>
210.3987

> <EXACT_MASS>
210.23475096

> <JCHEM_ACCEPTOR_COUNT>
0

> <JCHEM_ATOM_COUNT>
45

> <JCHEM_AVERAGE_POLARIZABILITY>
30.25555040433776

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
pentadec-1-ene

> <ALOGPS_LOGP>
7.70

> <JCHEM_LOGP>
6.828267891333334

> <ALOGPS_LOGS>
-6.49

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_POLAR_SURFACE_AREA>
0.0

> <JCHEM_REFRACTIVITY>
70.8613

> <JCHEM_ROTATABLE_BOND_COUNT>
12

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
6.79e-05 g/l

> <JCHEM_TRADITIONAL_IUPAC>
1-pentadecene

> <JCHEM_VEBER_RULE>
0

$$$$
Download

3D-SDF for HMDB0031082 (1-Pentadecene)

HMDB0031082
     RDKit          3D
1-Pentadecene
 45 44  0  0  0  0  0  0  0  0999 V2000
    3.6494    2.4306    0.0364 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2851    1.8028   -0.9118 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0152    0.5319   -0.7592 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7728   -0.2147    0.4970 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3628   -0.6773    0.6252 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9680   -1.6269   -0.5099 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5457   -2.1158   -0.3609 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5278   -1.0026   -0.3768 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8424   -1.6335   -0.2285 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9243   -0.5175   -0.2401 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2042   -1.2299   -0.0918 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4795   -0.5292   -0.0915 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8385    0.4798    0.9092 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0192    1.7183    1.0168 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9840    2.4972   -0.2912 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5634    2.1201    1.0689 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1300    3.3785   -0.1838 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2534    2.2950   -1.9094 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8005   -0.1124   -1.6382 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1284    0.7480   -0.8112 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4475   -1.1038    0.4927 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0337    0.4147    1.3816 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2888   -1.3030    1.5519 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6252    0.1114    0.7486 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6600   -2.4885   -0.5306 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0986   -1.0724   -1.4516 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5055   -2.6295    0.6431 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3313   -2.8913   -1.1073 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6235   -0.4966   -1.3635 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6850   -0.2961    0.4448 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0621   -2.2832   -1.0896 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9099   -2.1757    0.7102 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7758   -0.0082   -1.2077 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6011    0.1327    0.5793 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1022   -1.8834    0.8406 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2137   -2.0221   -0.9138 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2865   -1.3452   -0.0817 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6359   -0.0985   -1.1344 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8806    0.8519    0.6192 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0429    0.0248    1.9171 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6413    2.4107    1.6997 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0246    1.6503    1.4162 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2024    3.2839   -0.1478 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6996    1.8761   -1.1415 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9306    2.9986   -0.4904 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  3
  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
 13 14  1  0
 14 15  1  0
  1 16  1  0
  1 17  1  0
  2 18  1  0
  3 19  1  0
  3 20  1  0
  4 21  1  0
  4 22  1  0
  5 23  1  0
  5 24  1  0
  6 25  1  0
  6 26  1  0
  7 27  1  0
  7 28  1  0
  8 29  1  0
  8 30  1  0
  9 31  1  0
  9 32  1  0
 10 33  1  0
 10 34  1  0
 11 35  1  0
 11 36  1  0
 12 37  1  0
 12 38  1  0
 13 39  1  0
 13 40  1  0
 14 41  1  0
 14 42  1  0
 15 43  1  0
 15 44  1  0
 15 45  1  0
M  END
Download

PDB for HMDB0031082 (1-Pentadecene)

HEADER    PROTEIN                                 26-MAY-19   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   26-MAY-19         0                                  
HETATM    1  C   UNK     0      -8.264   4.771   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      10.408   4.771   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -6.930   4.001   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       9.074   4.001   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -5.596   4.771   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       7.741   4.771   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -4.263   4.001   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       6.407   4.001   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -2.929   4.771   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       5.073   4.771   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      -1.595   4.001   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       3.739   4.001   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      -0.262   4.771   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       2.406   4.771   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       1.072   4.001   0.000  0.00  0.00           C+0
CONECT    1    3                                                            
CONECT    2    4                                                            
CONECT    3    1    5                                                       
CONECT    4    2    6                                                       
CONECT    5    3    7                                                       
CONECT    6    4    8                                                       
CONECT    7    5    9                                                       
CONECT    8    6   10                                                       
CONECT    9    7   11                                                       
CONECT   10    8   12                                                       
CONECT   11    9   13                                                       
CONECT   12   10   14                                                       
CONECT   13   11   15                                                       
CONECT   14   12   15                                                       
CONECT   15   13   14                                                       
MASTER        0    0    0    0    0    0    0    0   15    0   28    0
END
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3D PDB for HMDB0031082 (1-Pentadecene)

COMPND    HMDB0031082
HETATM    1  C1  UNL     1       3.649   2.431   0.036  1.00  0.00           C  
HETATM    2  C2  UNL     1       4.285   1.803  -0.912  1.00  0.00           C  
HETATM    3  C3  UNL     1       5.015   0.532  -0.759  1.00  0.00           C  
HETATM    4  C4  UNL     1       4.773  -0.215   0.497  1.00  0.00           C  
HETATM    5  C5  UNL     1       3.363  -0.677   0.625  1.00  0.00           C  
HETATM    6  C6  UNL     1       2.968  -1.627  -0.510  1.00  0.00           C  
HETATM    7  C7  UNL     1       1.546  -2.116  -0.361  1.00  0.00           C  
HETATM    8  C8  UNL     1       0.528  -1.003  -0.377  1.00  0.00           C  
HETATM    9  C9  UNL     1      -0.842  -1.634  -0.229  1.00  0.00           C  
HETATM   10  C10 UNL     1      -1.924  -0.517  -0.240  1.00  0.00           C  
HETATM   11  C11 UNL     1      -3.204  -1.230  -0.092  1.00  0.00           C  
HETATM   12  C12 UNL     1      -4.480  -0.529  -0.092  1.00  0.00           C  
HETATM   13  C13 UNL     1      -4.839   0.480   0.909  1.00  0.00           C  
HETATM   14  C14 UNL     1      -4.019   1.718   1.017  1.00  0.00           C  
HETATM   15  C15 UNL     1      -3.984   2.497  -0.291  1.00  0.00           C  
HETATM   16  H1  UNL     1       3.563   2.120   1.069  1.00  0.00           H  
HETATM   17  H2  UNL     1       3.130   3.378  -0.184  1.00  0.00           H  
HETATM   18  H3  UNL     1       4.253   2.295  -1.909  1.00  0.00           H  
HETATM   19  H4  UNL     1       4.800  -0.112  -1.638  1.00  0.00           H  
HETATM   20  H5  UNL     1       6.128   0.748  -0.811  1.00  0.00           H  
HETATM   21  H6  UNL     1       5.448  -1.104   0.493  1.00  0.00           H  
HETATM   22  H7  UNL     1       5.034   0.415   1.382  1.00  0.00           H  
HETATM   23  H8  UNL     1       3.289  -1.303   1.552  1.00  0.00           H  
HETATM   24  H9  UNL     1       2.625   0.111   0.749  1.00  0.00           H  
HETATM   25  H10 UNL     1       3.660  -2.488  -0.531  1.00  0.00           H  
HETATM   26  H11 UNL     1       3.099  -1.072  -1.452  1.00  0.00           H  
HETATM   27  H12 UNL     1       1.505  -2.630   0.643  1.00  0.00           H  
HETATM   28  H13 UNL     1       1.331  -2.891  -1.107  1.00  0.00           H  
HETATM   29  H14 UNL     1       0.623  -0.497  -1.363  1.00  0.00           H  
HETATM   30  H15 UNL     1       0.685  -0.296   0.445  1.00  0.00           H  
HETATM   31  H16 UNL     1      -1.062  -2.283  -1.090  1.00  0.00           H  
HETATM   32  H17 UNL     1      -0.910  -2.176   0.710  1.00  0.00           H  
HETATM   33  H18 UNL     1      -1.776  -0.008  -1.208  1.00  0.00           H  
HETATM   34  H19 UNL     1      -1.601   0.133   0.579  1.00  0.00           H  
HETATM   35  H20 UNL     1      -3.102  -1.883   0.841  1.00  0.00           H  
HETATM   36  H21 UNL     1      -3.214  -2.022  -0.914  1.00  0.00           H  
HETATM   37  H22 UNL     1      -5.287  -1.345  -0.082  1.00  0.00           H  
HETATM   38  H23 UNL     1      -4.636  -0.099  -1.134  1.00  0.00           H  
HETATM   39  H24 UNL     1      -5.881   0.852   0.619  1.00  0.00           H  
HETATM   40  H25 UNL     1      -5.043   0.025   1.917  1.00  0.00           H  
HETATM   41  H26 UNL     1      -4.641   2.411   1.700  1.00  0.00           H  
HETATM   42  H27 UNL     1      -3.025   1.650   1.416  1.00  0.00           H  
HETATM   43  H28 UNL     1      -3.202   3.284  -0.148  1.00  0.00           H  
HETATM   44  H29 UNL     1      -3.700   1.876  -1.142  1.00  0.00           H  
HETATM   45  H30 UNL     1      -4.931   2.999  -0.490  1.00  0.00           H  
CONECT    1    2    2   16   17
CONECT    2    3   18
CONECT    3    4   19   20
CONECT    4    5   21   22
CONECT    5    6   23   24
CONECT    6    7   25   26
CONECT    7    8   27   28
CONECT    8    9   29   30
CONECT    9   10   31   32
CONECT   10   11   33   34
CONECT   11   12   35   36
CONECT   12   13   37   38
CONECT   13   14   39   40
CONECT   14   15   41   42
CONECT   15   43   44   45
END
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SMILES for HMDB0031082 (1-Pentadecene)

CCCCCCCCCCCCCC=C
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INCHI for HMDB0031082 (1-Pentadecene)

InChI=1S/C15H30/c1-3-5-7-9-11-13-15-14-12-10-8-6-4-2/h3H,1,4-15H2,2H3
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View in JSmolView Stereo Labels
Synonyms
ValueSource
PentadeceneChEBI
Pentadec-1-eneHMDB
Chemical FormulaC15H30
Average Molecular Weight210.3987
Monoisotopic Molecular Weight210.23475096
IUPAC Namepentadec-1-ene
Traditional Name1-pentadecene
CAS Registry Number13360-61-7
SMILES
CCCCCCCCCCCCCC=C
InChI Identifier
InChI=1S/C15H30/c1-3-5-7-9-11-13-15-14-12-10-8-6-4-2/h3H,1,4-15H2,2H3
InChI KeyPJLHTVIBELQURV-UHFFFAOYSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as unsaturated aliphatic hydrocarbons. These are aliphatic Hydrocarbons that contains one or more unsaturated carbon atoms. These compounds contain one or more double or triple bonds.
KingdomOrganic compounds
Super ClassHydrocarbons
ClassUnsaturated hydrocarbons
Sub ClassUnsaturated aliphatic hydrocarbons
Direct ParentUnsaturated aliphatic hydrocarbons
Alternative Parents
Substituents
  • Unsaturated aliphatic hydrocarbon
  • Olefin
  • Alkene
  • Acyclic olefin
  • Aliphatic acyclic compound
Molecular FrameworkAliphatic acyclic compounds
External Descriptors
Ontology
Physiological effectNot Available
Disposition
Biological locationRoute of exposureSource
ProcessNot Available
Role
Industrial application
Physical Properties
StateLiquid
Experimental Molecular Properties
PropertyValueReference
Melting Point-2.8 °CNot Available
Boiling PointNot AvailableNot Available
Water Solubility0.0038 mg/L @ 25 °C (est)The Good Scents Company Information System
LogPNot AvailableNot Available
Experimental Chromatographic PropertiesNot Available
Predicted Molecular Properties
Predicted Chromatographic Properties
Spectra
Biological Properties
Cellular Locations
  • Membrane
Biospecimen Locations
  • Feces
Tissue LocationsNot Available
Pathways
Normal Concentrations
BiospecimenStatusValueAgeSexConditionReferenceDetails
FecesDetected but not QuantifiedNot QuantifiedAdult (>18 years old)Not Specified
Normal		 details
Abnormal Concentrations
Not Available
Associated Disorders and Diseases
Disease ReferencesNone
Associated OMIM IDsNone
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FooDB IDFDB003087
KNApSAcK IDC00053661
Chemspider ID24142
KEGG Compound IDNot Available
BioCyc IDCPD-14227
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound25913
PDB IDNot Available
ChEBI ID77506
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB IDNot Available
Good Scents IDrw1156051
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.. .