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Showing metabocard for (E)-7-Pentadecene (HMDB0031083)

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Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2012-09-11 17:40:52 UTC
Update Date2022-03-07 02:52:49 UTC
HMDB IDHMDB0031083
Secondary Accession Numbers
  • HMDB31083
Metabolite Identification
Common Name(E)-7-Pentadecene
Description(E)-7-Pentadecene 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. Thus, (e)-7-pentadecene is considered to be a hydrocarbon. Based on a literature review very few articles have been published on (E)-7-Pentadecene.
Structure
Data?1563862079
MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0031083 ((E)-7-Pentadecene)


  Mrv0541 05061305422D          

 15 14  0  0  0  0            999 V2000
   11.0487    1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0461    1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3342    1.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7605    1.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6197    1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4750    1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9052    1.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1895    1.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1908    1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9039    1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4763    1.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6184    1.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7618    1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3329    1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0474    1.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  3  1  1  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  2  0  0  0  0
 15 14  1  0  0  0  0
M  END
Download

3D MOL for HMDB0031083 ((E)-7-Pentadecene)

HMDB0031083
     RDKit          3D
(E)-7-Pentadecene
 45 44  0  0  0  0  0  0  0  0999 V2000
    4.8793   -1.3112    2.2036 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8790   -1.8611    1.2074 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8967   -1.0557   -0.0732 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5420    0.3896    0.2135 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5476    1.2188   -1.0213 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5722    0.7557   -2.0673 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1909    0.8121   -1.4738 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2410    1.5667   -1.9999 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1239    1.5970   -1.3808 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1979    0.6924   -0.1777 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5506    0.7660    0.4364 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6025    0.3339   -0.5160 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9832    0.3996    0.1059 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0645   -0.4908    1.2977 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7744   -1.9361    0.9335 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5523   -0.5511    1.7579 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3274   -0.8141    3.0500 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5522   -2.1085    2.6051 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8812   -1.9171    1.6514 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1967   -2.9003    0.9864 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8797   -1.1094   -0.5430 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1241   -1.4759   -0.7463 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2882    0.8102    0.9154 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5582    0.4333    0.7208 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5599    1.2510   -1.4560 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2735    2.2601   -0.7390 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6612    1.4502   -2.9276 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7564   -0.2558   -2.4276 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0002    0.2106   -0.5919 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4942    2.1409   -2.8715 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4061    2.6146   -1.0466 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8325    1.2607   -2.1787 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9294   -0.3444   -0.4875 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4609    0.9774    0.6024 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6109    0.1056    1.3348 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7255    1.8141    0.7725 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6274    0.9232   -1.4645 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4441   -0.7242   -0.8474 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1742    1.4599    0.4304 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7053    0.1761   -0.6771 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1086   -0.4668    1.7346 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4152   -0.1889    2.1334 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3609   -2.2497    0.0494 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6695   -2.0577    0.7766 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0867   -2.6011    1.7755 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  2  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
  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
  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 HMDB0031083 ((E)-7-Pentadecene)


  Mrv0541 05061305422D          

 15 14  0  0  0  0            999 V2000
   11.0487    1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0461    1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3342    1.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7605    1.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6197    1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4750    1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9052    1.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1895    1.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1908    1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9039    1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4763    1.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6184    1.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7618    1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3329    1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0474    1.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  3  1  1  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  2  0  0  0  0
 15 14  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0031083

> <DATABASE_NAME>
hmdb

> <SMILES>
CCCCCCC\C=C\CCCCCC

> <INCHI_IDENTIFIER>
InChI=1S/C15H30/c1-3-5-7-9-11-13-15-14-12-10-8-6-4-2/h13,15H,3-12,14H2,1-2H3/b15-13+

> <INCHI_KEY>
ZXFYKYSBFXNVIG-FYWRMAATSA-N

> <FORMULA>
C15H30

> <MOLECULAR_WEIGHT>
210.3987

> <EXACT_MASS>
210.23475096

> <JCHEM_ACCEPTOR_COUNT>
0

> <JCHEM_AVERAGE_POLARIZABILITY>
30.25521937048014

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(7E)-pentadec-7-ene

> <ALOGPS_LOGP>
7.35

> <JCHEM_LOGP>
6.770334221000001

> <ALOGPS_LOGS>
-6.68

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_POLAR_SURFACE_AREA>
0

> <JCHEM_REFRACTIVITY>
71.9338

> <JCHEM_ROTATABLE_BOND_COUNT>
11

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
4.38e-05 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(7E)-pentadec-7-ene

> <JCHEM_VEBER_RULE>
0

$$$$
Download

3D-SDF for HMDB0031083 ((E)-7-Pentadecene)

HMDB0031083
     RDKit          3D
(E)-7-Pentadecene
 45 44  0  0  0  0  0  0  0  0999 V2000
    4.8793   -1.3112    2.2036 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8790   -1.8611    1.2074 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8967   -1.0557   -0.0732 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5420    0.3896    0.2135 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5476    1.2188   -1.0213 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5722    0.7557   -2.0673 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1909    0.8121   -1.4738 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2410    1.5667   -1.9999 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1239    1.5970   -1.3808 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1979    0.6924   -0.1777 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5506    0.7660    0.4364 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6025    0.3339   -0.5160 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9832    0.3996    0.1059 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0645   -0.4908    1.2977 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7744   -1.9361    0.9335 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5523   -0.5511    1.7579 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3274   -0.8141    3.0500 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5522   -2.1085    2.6051 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8812   -1.9171    1.6514 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1967   -2.9003    0.9864 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8797   -1.1094   -0.5430 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1241   -1.4759   -0.7463 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2882    0.8102    0.9154 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5582    0.4333    0.7208 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5599    1.2510   -1.4560 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2735    2.2601   -0.7390 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6612    1.4502   -2.9276 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7564   -0.2558   -2.4276 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0002    0.2106   -0.5919 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4942    2.1409   -2.8715 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4061    2.6146   -1.0466 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8325    1.2607   -2.1787 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9294   -0.3444   -0.4875 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4609    0.9774    0.6024 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6109    0.1056    1.3348 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7255    1.8141    0.7725 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6274    0.9232   -1.4645 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4441   -0.7242   -0.8474 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1742    1.4599    0.4304 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7053    0.1761   -0.6771 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1086   -0.4668    1.7346 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4152   -0.1889    2.1334 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3609   -2.2497    0.0494 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6695   -2.0577    0.7766 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0867   -2.6011    1.7755 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  2  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
  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
  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 HMDB0031083 ((E)-7-Pentadecene)

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      20.624   2.667   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       1.953   2.667   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      19.291   3.437   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       3.286   3.437   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      17.957   2.667   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       4.620   2.667   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      16.623   3.437   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       5.954   3.437   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      15.289   2.667   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       7.287   2.667   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      13.956   3.437   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       8.621   3.437   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      12.622   2.667   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       9.955   2.667   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      11.288   3.437   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 HMDB0031083 ((E)-7-Pentadecene)

COMPND    HMDB0031083
HETATM    1  C1  UNL     1       4.879  -1.311   2.204  1.00  0.00           C  
HETATM    2  C2  UNL     1       3.879  -1.861   1.207  1.00  0.00           C  
HETATM    3  C3  UNL     1       3.897  -1.056  -0.073  1.00  0.00           C  
HETATM    4  C4  UNL     1       3.542   0.390   0.213  1.00  0.00           C  
HETATM    5  C5  UNL     1       3.548   1.219  -1.021  1.00  0.00           C  
HETATM    6  C6  UNL     1       2.572   0.756  -2.067  1.00  0.00           C  
HETATM    7  C7  UNL     1       1.191   0.812  -1.474  1.00  0.00           C  
HETATM    8  C8  UNL     1       0.241   1.567  -2.000  1.00  0.00           C  
HETATM    9  C9  UNL     1      -1.124   1.597  -1.381  1.00  0.00           C  
HETATM   10  C10 UNL     1      -1.198   0.692  -0.178  1.00  0.00           C  
HETATM   11  C11 UNL     1      -2.551   0.766   0.436  1.00  0.00           C  
HETATM   12  C12 UNL     1      -3.603   0.334  -0.516  1.00  0.00           C  
HETATM   13  C13 UNL     1      -4.983   0.400   0.106  1.00  0.00           C  
HETATM   14  C14 UNL     1      -5.065  -0.491   1.298  1.00  0.00           C  
HETATM   15  C15 UNL     1      -4.774  -1.936   0.933  1.00  0.00           C  
HETATM   16  H1  UNL     1       5.552  -0.551   1.758  1.00  0.00           H  
HETATM   17  H2  UNL     1       4.327  -0.814   3.050  1.00  0.00           H  
HETATM   18  H3  UNL     1       5.552  -2.109   2.605  1.00  0.00           H  
HETATM   19  H4  UNL     1       2.881  -1.917   1.651  1.00  0.00           H  
HETATM   20  H5  UNL     1       4.197  -2.900   0.986  1.00  0.00           H  
HETATM   21  H6  UNL     1       4.880  -1.109  -0.543  1.00  0.00           H  
HETATM   22  H7  UNL     1       3.124  -1.476  -0.746  1.00  0.00           H  
HETATM   23  H8  UNL     1       4.288   0.810   0.915  1.00  0.00           H  
HETATM   24  H9  UNL     1       2.558   0.433   0.721  1.00  0.00           H  
HETATM   25  H10 UNL     1       4.560   1.251  -1.456  1.00  0.00           H  
HETATM   26  H11 UNL     1       3.273   2.260  -0.739  1.00  0.00           H  
HETATM   27  H12 UNL     1       2.661   1.450  -2.928  1.00  0.00           H  
HETATM   28  H13 UNL     1       2.756  -0.256  -2.428  1.00  0.00           H  
HETATM   29  H14 UNL     1       1.000   0.211  -0.592  1.00  0.00           H  
HETATM   30  H15 UNL     1       0.494   2.141  -2.872  1.00  0.00           H  
HETATM   31  H16 UNL     1      -1.406   2.615  -1.047  1.00  0.00           H  
HETATM   32  H17 UNL     1      -1.832   1.261  -2.179  1.00  0.00           H  
HETATM   33  H18 UNL     1      -0.929  -0.344  -0.487  1.00  0.00           H  
HETATM   34  H19 UNL     1      -0.461   0.977   0.602  1.00  0.00           H  
HETATM   35  H20 UNL     1      -2.611   0.106   1.335  1.00  0.00           H  
HETATM   36  H21 UNL     1      -2.725   1.814   0.773  1.00  0.00           H  
HETATM   37  H22 UNL     1      -3.627   0.923  -1.465  1.00  0.00           H  
HETATM   38  H23 UNL     1      -3.444  -0.724  -0.847  1.00  0.00           H  
HETATM   39  H24 UNL     1      -5.174   1.460   0.430  1.00  0.00           H  
HETATM   40  H25 UNL     1      -5.705   0.176  -0.677  1.00  0.00           H  
HETATM   41  H26 UNL     1      -6.109  -0.467   1.735  1.00  0.00           H  
HETATM   42  H27 UNL     1      -4.415  -0.189   2.133  1.00  0.00           H  
HETATM   43  H28 UNL     1      -5.361  -2.250   0.049  1.00  0.00           H  
HETATM   44  H29 UNL     1      -3.670  -2.058   0.777  1.00  0.00           H  
HETATM   45  H30 UNL     1      -5.087  -2.601   1.776  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    8   29
CONECT    8    9   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 HMDB0031083 ((E)-7-Pentadecene)

CCCCCCC\C=C\CCCCCC
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INCHI for HMDB0031083 ((E)-7-Pentadecene)

InChI=1S/C15H30/c1-3-5-7-9-11-13-15-14-12-10-8-6-4-2/h13,15H,3-12,14H2,1-2H3/b15-13+
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View in JSmolView Stereo Labels
SynonymsNot Available
Chemical FormulaC15H30
Average Molecular Weight210.3987
Monoisotopic Molecular Weight210.23475096
IUPAC Name(7E)-pentadec-7-ene
Traditional Name(7E)-pentadec-7-ene
CAS Registry Number16416-37-8
SMILES
CCCCCCC\C=C\CCCCCC
InChI Identifier
InChI=1S/C15H30/c1-3-5-7-9-11-13-15-14-12-10-8-6-4-2/h13,15H,3-12,14H2,1-2H3/b15-13+
InChI KeyZXFYKYSBFXNVIG-FYWRMAATSA-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
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
Water Solubility4.4e-05 g/LALOGPS
logP7.35ALOGPS
logP6.77ChemAxon
logS-6.7ALOGPS
Physiological Charge0ChemAxon
Hydrogen Acceptor Count0ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area0 ŲChemAxon
Rotatable Bond Count11ChemAxon
Refractivity71.93 m³·mol⁻¹ChemAxon
Polarizability30.26 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]+157.58131661259
DarkChem[M-H]-156.92931661259
DeepCCS[M+H]+159.35130932474
DeepCCS[M-H]-156.31430932474
DeepCCS[M-2H]-193.15430932474
DeepCCS[M+Na]+168.81830932474
AllCCS[M+H]+162.332859911
AllCCS[M+H-H2O]+158.732859911
AllCCS[M+NH4]+165.532859911
AllCCS[M+Na]+166.532859911
AllCCS[M-H]-164.332859911
AllCCS[M+Na-2H]-165.932859911
AllCCS[M+HCOO]-167.832859911

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
(E)-7-PentadeceneCCCCCCC\C=C\CCCCCC1525.8Standard polar33892256
(E)-7-PentadeceneCCCCCCC\C=C\CCCCCC1471.2Standard non polar33892256
(E)-7-PentadeceneCCCCCCC\C=C\CCCCCC1474.2Semi standard non polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted GC-MSPredicted GC-MS Spectrum - (E)-7-Pentadecene GC-MS (Non-derivatized) - 70eV, Positivesplash10-0l2o-9400000000-c07ce894568ebcce6c272017-09-01Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - (E)-7-Pentadecene 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 - (E)-7-Pentadecene 10V, Positive-QTOFsplash10-03di-1190000000-5ed24b57b8795ac3b6012016-06-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - (E)-7-Pentadecene 20V, Positive-QTOFsplash10-03di-9670000000-8ad07559f6816e8698d72016-06-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - (E)-7-Pentadecene 40V, Positive-QTOFsplash10-052f-9100000000-92a645a97add327f4e742016-06-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - (E)-7-Pentadecene 10V, Negative-QTOFsplash10-0a4i-0090000000-6810d2019b150e7842d02016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - (E)-7-Pentadecene 20V, Negative-QTOFsplash10-0a4i-0090000000-2fdbdce3249413f46cf92016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - (E)-7-Pentadecene 40V, Negative-QTOFsplash10-0a4l-7920000000-54a241ce24ab8ebee2392016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - (E)-7-Pentadecene 10V, Negative-QTOFsplash10-0a4i-0090000000-bd0150d0eedd7bd86e562021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - (E)-7-Pentadecene 20V, Negative-QTOFsplash10-0a4i-0090000000-bd0150d0eedd7bd86e562021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - (E)-7-Pentadecene 40V, Negative-QTOFsplash10-0aor-6940000000-0e44bd354a20b2e69fa22021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - (E)-7-Pentadecene 10V, Positive-QTOFsplash10-08fs-9120000000-f8c3a243c2ddf0bc5ba92021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - (E)-7-Pentadecene 20V, Positive-QTOFsplash10-0a4i-9000000000-66b2b8ce16813d0937db2021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - (E)-7-Pentadecene 40V, Positive-QTOFsplash10-052f-9000000000-dc28f2b2a05aa358b4ec2021-09-22Wishart 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 IDFDB003088
KNApSAcK IDNot Available
Chemspider ID4509754
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound5352968
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 References
  1. (). Yannai, Shmuel. (2004) Dictionary of food compounds with CD-ROM: Additives, flavors, and ingredients. Boca Raton: Chapman & Hall/CRC.. .