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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-12 01:43:19 UTC

Update Date

2022-03-07 02:56:29 UTC

HMDB ID

HMDB0040180

Secondary Accession Numbers

HMDB40180

Metabolite Identification

Common Name

Pentadecylbenzene

Description

Pentadecylbenzene belongs to the class of organic compounds known as benzene and substituted derivatives. These are aromatic compounds containing one monocyclic ring system consisting of benzene. Pentadecylbenzene has been detected, but not quantified in, mollusks. This could make pentadecylbenzene a potential biomarker for the consumption of these foods. Based on a literature review a small amount of articles have been published on Pentadecylbenzene.

Structure

MOL 3D MOL SDF 3D SDF PDB 3D PDB SMILES InChI

HMDB0040180
     RDKit          3D
Pentadecylbenzene
 57 57  0  0  0  0  0  0  0  0999 V2000
    6.9390    0.9053    2.1003 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3016    1.8705    1.1816 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8794    1.7583    0.8553 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3359    0.5810    0.1295 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5022   -0.7164    0.8076 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0659   -1.9743    0.1747 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6612   -2.1196   -0.2374 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2227   -1.3000   -1.3759 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7456   -1.5417   -1.7042 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1654   -1.2086   -0.5755 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6004   -1.4719   -0.9595 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0044   -0.6468   -2.1354 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4465   -0.8845   -2.5334 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4085   -0.5539   -1.4360 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2911    0.9009   -1.0350 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2302    1.2542    0.0471 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9327    1.1626    1.3788 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8718    1.5140    2.3184 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1426    1.9702    1.9910 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4400    2.0617    0.6493 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5016    1.7105   -0.2955 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2661    0.4596    2.8554 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6307    0.1694    1.6263 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6670    1.5072    2.7553 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4587    2.9173    1.6181 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8990    1.9041    0.2233 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6084    2.7023    0.2679 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2130    1.8969    1.7771 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5790    0.5614   -0.9466 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1875    0.7982    0.1405 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0619   -0.6195    1.8611 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6370   -0.7953    1.0216 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2290   -2.7827    0.9846 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7729   -2.2660   -0.6729 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4224   -3.2041   -0.5248 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0361   -1.9489    0.6929 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3900   -0.2558   -1.4424 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7488   -1.7487   -2.2943 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6288   -2.5758   -2.0721 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5362   -0.8532   -2.5696 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0715   -1.7280    0.3660 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0911   -0.1186   -0.3555 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2137   -1.2038   -0.0563 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7703   -2.5377   -1.2172 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7466    0.3961   -1.9684 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4081   -0.9905   -3.0315 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6877   -0.3331   -3.4637 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5462   -1.9640   -2.7698 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4353   -0.6776   -1.8539 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3383   -1.2476   -0.5851 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2600    1.0647   -0.6858 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5524    1.5122   -1.9225 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9449    0.8081    1.6478 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6505    1.4466    3.3734 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8530    2.2369    2.7739 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4230    2.4144    0.3780 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7411    1.7843   -1.3651 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
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  2  0
 21 16  1  0
  1 22  1  0
  1 23  1  0
  1 24  1  0
  2 25  1  0
  2 26  1  0
  3 27  1  0
  3 28  1  0
  4 29  1  0
  4 30  1  0
  5 31  1  0
  5 32  1  0
  6 33  1  0
  6 34  1  0
  7 35  1  0
  7 36  1  0
  8 37  1  0
  8 38  1  0
  9 39  1  0
  9 40  1  0
 10 41  1  0
 10 42  1  0
 11 43  1  0
 11 44  1  0
 12 45  1  0
 12 46  1  0
 13 47  1  0
 13 48  1  0
 14 49  1  0
 14 50  1  0
 15 51  1  0
 15 52  1  0
 17 53  1  0
 18 54  1  0
 19 55  1  0
 20 56  1  0
 21 57  1  0
M  END


  Mrv0541 05061311402D          

 21 21  0  0  0  0            999 V2000
    5.0013    8.6625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158    8.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302    8.6625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447    8.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592    8.6625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5737    8.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2881    8.6625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0026    8.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7171    8.6625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4315    8.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1460    8.6625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8605    8.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5749    8.6625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.1473    7.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2894    8.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.1473    8.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.4328    7.0125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.0039    8.6625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.4328    8.6625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7184    7.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7184    8.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  3  2  1  0  0  0  0
  4  3  1  0  0  0  0
  5  4  1  0  0  0  0
  6  5  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
 15 13  1  0  0  0  0
 16 14  2  0  0  0  0
 17 14  1  0  0  0  0
 18 15  1  0  0  0  0
 19 16  1  0  0  0  0
 20 17  2  0  0  0  0
 21 18  1  0  0  0  0
 21 19  2  0  0  0  0
 21 20  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0040180

> <DATABASE_NAME>
hmdb

> <SMILES>
CCCCCCCCCCCCCCCC1=CC=CC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C21H36/c1-2-3-4-5-6-7-8-9-10-11-12-13-15-18-21-19-16-14-17-20-21/h14,16-17,19-20H,2-13,15,18H2,1H3

> <INCHI_KEY>
JIRNEODMTPGRGV-UHFFFAOYSA-N

> <FORMULA>
C21H36

> <MOLECULAR_WEIGHT>
288.5105

> <EXACT_MASS>
288.281701152

> <JCHEM_ACCEPTOR_COUNT>
0

> <JCHEM_AVERAGE_POLARIZABILITY>
40.328997760431385

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
pentadecylbenzene

> <ALOGPS_LOGP>
9.22

> <JCHEM_LOGP>
8.710628515333333

> <ALOGPS_LOGS>
-7.57

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_POLAR_SURFACE_AREA>
0

> <JCHEM_REFRACTIVITY>
95.5132

> <JCHEM_ROTATABLE_BOND_COUNT>
14

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
7.69e-06 g/l

> <JCHEM_TRADITIONAL_IUPAC>
1-phenylpentadecane

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0040180
     RDKit          3D
Pentadecylbenzene
 57 57  0  0  0  0  0  0  0  0999 V2000
    6.9390    0.9053    2.1003 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3016    1.8705    1.1816 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8794    1.7583    0.8553 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3359    0.5810    0.1295 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5022   -0.7164    0.8076 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0659   -1.9743    0.1747 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6612   -2.1196   -0.2374 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2227   -1.3000   -1.3759 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7456   -1.5417   -1.7042 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1654   -1.2086   -0.5755 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6004   -1.4719   -0.9595 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0044   -0.6468   -2.1354 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4465   -0.8845   -2.5334 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4085   -0.5539   -1.4360 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2911    0.9009   -1.0350 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2302    1.2542    0.0471 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9327    1.1626    1.3788 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8718    1.5140    2.3184 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1426    1.9702    1.9910 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4400    2.0617    0.6493 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5016    1.7105   -0.2955 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2661    0.4596    2.8554 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6307    0.1694    1.6263 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6670    1.5072    2.7553 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4587    2.9173    1.6181 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8990    1.9041    0.2233 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6084    2.7023    0.2679 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2130    1.8969    1.7771 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5790    0.5614   -0.9466 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1875    0.7982    0.1405 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0619   -0.6195    1.8611 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6370   -0.7953    1.0216 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2290   -2.7827    0.9846 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7729   -2.2660   -0.6729 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4224   -3.2041   -0.5248 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0361   -1.9489    0.6929 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3900   -0.2558   -1.4424 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7488   -1.7487   -2.2943 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6288   -2.5758   -2.0721 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5362   -0.8532   -2.5696 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0715   -1.7280    0.3660 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0911   -0.1186   -0.3555 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2137   -1.2038   -0.0563 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7703   -2.5377   -1.2172 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7466    0.3961   -1.9684 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4081   -0.9905   -3.0315 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6877   -0.3331   -3.4637 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5462   -1.9640   -2.7698 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4353   -0.6776   -1.8539 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3383   -1.2476   -0.5851 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2600    1.0647   -0.6858 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5524    1.5122   -1.9225 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9449    0.8081    1.6478 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6505    1.4466    3.3734 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8530    2.2369    2.7739 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4230    2.4144    0.3780 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7411    1.7843   -1.3651 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
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  2  0
 21 16  1  0
  1 22  1  0
  1 23  1  0
  1 24  1  0
  2 25  1  0
  2 26  1  0
  3 27  1  0
  3 28  1  0
  4 29  1  0
  4 30  1  0
  5 31  1  0
  5 32  1  0
  6 33  1  0
  6 34  1  0
  7 35  1  0
  7 36  1  0
  8 37  1  0
  8 38  1  0
  9 39  1  0
  9 40  1  0
 10 41  1  0
 10 42  1  0
 11 43  1  0
 11 44  1  0
 12 45  1  0
 12 46  1  0
 13 47  1  0
 13 48  1  0
 14 49  1  0
 14 50  1  0
 15 51  1  0
 15 52  1  0
 17 53  1  0
 18 54  1  0
 19 55  1  0
 20 56  1  0
 21 57  1  0
M  END

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       9.336  16.170   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      10.669  15.400   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      12.003  16.170   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      13.337  15.400   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      14.671  16.170   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      16.004  15.400   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      17.338  16.170   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      18.672  15.400   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      20.005  16.170   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      21.339  15.400   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      22.673  16.170   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      24.006  15.400   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      25.340  16.170   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      32.008  13.860   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      26.674  15.400   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      32.008  15.400   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      30.675  13.090   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      28.007  16.170   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      30.675  16.170   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      29.341  13.860   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      29.341  15.400   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4                                                       
CONECT    4    3    5                                                       
CONECT    5    4    6                                                       
CONECT    6    5    7                                                       
CONECT    7    6    8                                                       
CONECT    8    7    9                                                       
CONECT    9    8   10                                                       
CONECT   10    9   11                                                       
CONECT   11   10   12                                                       
CONECT   12   11   13                                                       
CONECT   13   12   15                                                       
CONECT   14   16   17                                                       
CONECT   15   13   18                                                       
CONECT   16   14   19                                                       
CONECT   17   14   20                                                       
CONECT   18   15   21                                                       
CONECT   19   16   21                                                       
CONECT   20   17   21                                                       
CONECT   21   18   19   20                                                  
MASTER        0    0    0    0    0    0    0    0   21    0   42    0
END

COMPND    HMDB0040180
HETATM    1  C1  UNL     1       6.939   0.905   2.100  1.00  0.00           C  
HETATM    2  C2  UNL     1       6.302   1.870   1.182  1.00  0.00           C  
HETATM    3  C3  UNL     1       4.879   1.758   0.855  1.00  0.00           C  
HETATM    4  C4  UNL     1       4.336   0.581   0.129  1.00  0.00           C  
HETATM    5  C5  UNL     1       4.502  -0.716   0.808  1.00  0.00           C  
HETATM    6  C6  UNL     1       4.066  -1.974   0.175  1.00  0.00           C  
HETATM    7  C7  UNL     1       2.661  -2.120  -0.237  1.00  0.00           C  
HETATM    8  C8  UNL     1       2.223  -1.300  -1.376  1.00  0.00           C  
HETATM    9  C9  UNL     1       0.746  -1.542  -1.704  1.00  0.00           C  
HETATM   10  C10 UNL     1      -0.165  -1.209  -0.576  1.00  0.00           C  
HETATM   11  C11 UNL     1      -1.600  -1.472  -0.959  1.00  0.00           C  
HETATM   12  C12 UNL     1      -2.004  -0.647  -2.135  1.00  0.00           C  
HETATM   13  C13 UNL     1      -3.446  -0.884  -2.533  1.00  0.00           C  
HETATM   14  C14 UNL     1      -4.408  -0.554  -1.436  1.00  0.00           C  
HETATM   15  C15 UNL     1      -4.291   0.901  -1.035  1.00  0.00           C  
HETATM   16  C16 UNL     1      -5.230   1.254   0.047  1.00  0.00           C  
HETATM   17  C17 UNL     1      -4.933   1.163   1.379  1.00  0.00           C  
HETATM   18  C18 UNL     1      -5.872   1.514   2.318  1.00  0.00           C  
HETATM   19  C19 UNL     1      -7.143   1.970   1.991  1.00  0.00           C  
HETATM   20  C20 UNL     1      -7.440   2.062   0.649  1.00  0.00           C  
HETATM   21  C21 UNL     1      -6.502   1.710  -0.296  1.00  0.00           C  
HETATM   22  H1  UNL     1       6.266   0.460   2.855  1.00  0.00           H  
HETATM   23  H2  UNL     1       7.631   0.169   1.626  1.00  0.00           H  
HETATM   24  H3  UNL     1       7.667   1.507   2.755  1.00  0.00           H  
HETATM   25  H4  UNL     1       6.459   2.917   1.618  1.00  0.00           H  
HETATM   26  H5  UNL     1       6.899   1.904   0.223  1.00  0.00           H  
HETATM   27  H6  UNL     1       4.608   2.702   0.268  1.00  0.00           H  
HETATM   28  H7  UNL     1       4.213   1.897   1.777  1.00  0.00           H  
HETATM   29  H8  UNL     1       4.579   0.561  -0.947  1.00  0.00           H  
HETATM   30  H9  UNL     1       3.188   0.798   0.140  1.00  0.00           H  
HETATM   31  H10 UNL     1       4.062  -0.619   1.861  1.00  0.00           H  
HETATM   32  H11 UNL     1       5.637  -0.795   1.022  1.00  0.00           H  
HETATM   33  H12 UNL     1       4.229  -2.783   0.985  1.00  0.00           H  
HETATM   34  H13 UNL     1       4.773  -2.266  -0.673  1.00  0.00           H  
HETATM   35  H14 UNL     1       2.422  -3.204  -0.525  1.00  0.00           H  
HETATM   36  H15 UNL     1       2.036  -1.949   0.693  1.00  0.00           H  
HETATM   37  H16 UNL     1       2.390  -0.256  -1.442  1.00  0.00           H  
HETATM   38  H17 UNL     1       2.749  -1.749  -2.294  1.00  0.00           H  
HETATM   39  H18 UNL     1       0.629  -2.576  -2.072  1.00  0.00           H  
HETATM   40  H19 UNL     1       0.536  -0.853  -2.570  1.00  0.00           H  
HETATM   41  H20 UNL     1       0.072  -1.728   0.366  1.00  0.00           H  
HETATM   42  H21 UNL     1      -0.091  -0.119  -0.356  1.00  0.00           H  
HETATM   43  H22 UNL     1      -2.214  -1.204  -0.056  1.00  0.00           H  
HETATM   44  H23 UNL     1      -1.770  -2.538  -1.217  1.00  0.00           H  
HETATM   45  H24 UNL     1      -1.747   0.396  -1.968  1.00  0.00           H  
HETATM   46  H25 UNL     1      -1.408  -0.990  -3.032  1.00  0.00           H  
HETATM   47  H26 UNL     1      -3.688  -0.333  -3.464  1.00  0.00           H  
HETATM   48  H27 UNL     1      -3.546  -1.964  -2.770  1.00  0.00           H  
HETATM   49  H28 UNL     1      -5.435  -0.678  -1.854  1.00  0.00           H  
HETATM   50  H29 UNL     1      -4.338  -1.248  -0.585  1.00  0.00           H  
HETATM   51  H30 UNL     1      -3.260   1.065  -0.686  1.00  0.00           H  
HETATM   52  H31 UNL     1      -4.552   1.512  -1.923  1.00  0.00           H  
HETATM   53  H32 UNL     1      -3.945   0.808   1.648  1.00  0.00           H  
HETATM   54  H33 UNL     1      -5.651   1.447   3.373  1.00  0.00           H  
HETATM   55  H34 UNL     1      -7.853   2.237   2.774  1.00  0.00           H  
HETATM   56  H35 UNL     1      -8.423   2.414   0.378  1.00  0.00           H  
HETATM   57  H36 UNL     1      -6.741   1.784  -1.365  1.00  0.00           H  
CONECT    1    2   22   23   24
CONECT    2    3   25   26
CONECT    3    4   27   28
CONECT    4    5   29   30
CONECT    5    6   31   32
CONECT    6    7   33   34
CONECT    7    8   35   36
CONECT    8    9   37   38
CONECT    9   10   39   40
CONECT   10   11   41   42
CONECT   11   12   43   44
CONECT   12   13   45   46
CONECT   13   14   47   48
CONECT   14   15   49   50
CONECT   15   16   51   52
CONECT   16   17   17   21
CONECT   17   18   53
CONECT   18   19   19   54
CONECT   19   20   55
CONECT   20   21   21   56
CONECT   21   57
END

HMDB0040180
     RDKit          3D
Pentadecylbenzene
 57 57  0  0  0  0  0  0  0  0999 V2000
    6.9390    0.9053    2.1003 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3016    1.8705    1.1816 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8794    1.7583    0.8553 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3359    0.5810    0.1295 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5022   -0.7164    0.8076 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0659   -1.9743    0.1747 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6612   -2.1196   -0.2374 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2227   -1.3000   -1.3759 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7456   -1.5417   -1.7042 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1654   -1.2086   -0.5755 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6004   -1.4719   -0.9595 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0044   -0.6468   -2.1354 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4465   -0.8845   -2.5334 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4085   -0.5539   -1.4360 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2911    0.9009   -1.0350 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2302    1.2542    0.0471 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9327    1.1626    1.3788 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8718    1.5140    2.3184 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1426    1.9702    1.9910 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4400    2.0617    0.6493 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5016    1.7105   -0.2955 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2661    0.4596    2.8554 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6307    0.1694    1.6263 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6670    1.5072    2.7553 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4587    2.9173    1.6181 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8990    1.9041    0.2233 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6084    2.7023    0.2679 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2130    1.8969    1.7771 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5790    0.5614   -0.9466 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1875    0.7982    0.1405 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0619   -0.6195    1.8611 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6370   -0.7953    1.0216 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2290   -2.7827    0.9846 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7729   -2.2660   -0.6729 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4224   -3.2041   -0.5248 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0361   -1.9489    0.6929 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3900   -0.2558   -1.4424 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7488   -1.7487   -2.2943 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6288   -2.5758   -2.0721 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5362   -0.8532   -2.5696 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0715   -1.7280    0.3660 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0911   -0.1186   -0.3555 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2137   -1.2038   -0.0563 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7703   -2.5377   -1.2172 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7466    0.3961   -1.9684 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4081   -0.9905   -3.0315 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6877   -0.3331   -3.4637 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5462   -1.9640   -2.7698 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4353   -0.6776   -1.8539 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3383   -1.2476   -0.5851 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2600    1.0647   -0.6858 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5524    1.5122   -1.9225 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9449    0.8081    1.6478 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6505    1.4466    3.3734 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8530    2.2369    2.7739 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4230    2.4144    0.3780 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7411    1.7843   -1.3651 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
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  2  0
 21 16  1  0
  1 22  1  0
  1 23  1  0
  1 24  1  0
  2 25  1  0
  2 26  1  0
  3 27  1  0
  3 28  1  0
  4 29  1  0
  4 30  1  0
  5 31  1  0
  5 32  1  0
  6 33  1  0
  6 34  1  0
  7 35  1  0
  7 36  1  0
  8 37  1  0
  8 38  1  0
  9 39  1  0
  9 40  1  0
 10 41  1  0
 10 42  1  0
 11 43  1  0
 11 44  1  0
 12 45  1  0
 12 46  1  0
 13 47  1  0
 13 48  1  0
 14 49  1  0
 14 50  1  0
 15 51  1  0
 15 52  1  0
 17 53  1  0
 18 54  1  0
 19 55  1  0
 20 56  1  0
 21 57  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
(C10-C16)Alkylbenzene	HMDB
1-Phenyl-pentadecane	HMDB
1-Phenylpentadecane	HMDB
Benzene, mono-C10-16-alkyl derivs.	HMDB
Benzene, mono-C1O-16-alkyl derivs.	HMDB
N-Pentadecylbenzene	HMDB
Nonanedioic acid, didecyl ester	HMDB
Pentadecane, 1-phenyl- (8ci)	HMDB
Pentadecyl-benzene	HMDB

Chemical Formula

C₂₁H₃₆

Average Molecular Weight

288.5105

Monoisotopic Molecular Weight

288.281701152

IUPAC Name

pentadecylbenzene

Traditional Name

1-phenylpentadecane

CAS Registry Number

2131-18-2

SMILES

CCCCCCCCCCCCCCCC1=CC=CC=C1

InChI Identifier

InChI=1S/C21H36/c1-2-3-4-5-6-7-8-9-10-11-12-13-15-18-21-19-16-14-17-20-21/h14,16-17,19-20H,2-13,15,18H2,1H3

InChI Key

JIRNEODMTPGRGV-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as benzene and substituted derivatives. These are aromatic compounds containing one monocyclic ring system consisting of benzene.

Kingdom

Organic compounds

Super Class

Benzenoids

Class

Benzene and substituted derivatives

Sub Class

Not Available

Direct Parent

Benzene and substituted derivatives

Alternative Parents

Substituents

Monocyclic benzene moiety
Aromatic hydrocarbon
Unsaturated hydrocarbon
Hydrocarbon
Aromatic homomonocyclic compound

Molecular Framework

Aromatic homomonocyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Cell membrane (HMDB: HMDB0040180)

Cellular substructure

Membrane (HMDB: HMDB0040180)

Route of exposure

Enteral

Ingestion (HMDB: HMDB0040180)

Source

Exogenous

Food

Food (HMDB: HMDB0040180)

Aquatic origin

Mollusk

Mollusks (FooDB: FOOD00868)

Endogenous

Animal

Animal (HMDB: HMDB0040180)

Not Available

Nutrient (HMDB: HMDB0040180)

Physical Properties

State

Solid

Experimental Molecular Properties

Property	Value	Reference
Melting Point	22 °C	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	Not Available	Not Available
LogP	Not Available	Not Available

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
Water Solubility	7.7e-06 g/L	ALOGPS
logP	9.22	ALOGPS
logP	8.71	ChemAxon
logS	-7.6	ALOGPS
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	0	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	0 Å²	ChemAxon
Rotatable Bond Count	14	ChemAxon
Refractivity	95.51 m³·mol⁻¹	ChemAxon
Polarizability	40.33 Å³	ChemAxon
Number of Rings	1	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DarkChem	[M+H]+	176.296	31661259
DarkChem	[M-H]-	179.435	31661259
DeepCCS	[M+H]+	177.289	30932474
DeepCCS	[M-H]-	173.762	30932474
DeepCCS	[M-2H]-	210.192	30932474
DeepCCS	[M+Na]+	186.125	30932474
AllCCS	[M+H]+	182.6	32859911
AllCCS	[M+H-H2O]+	179.5	32859911
AllCCS	[M+NH4]+	185.4	32859911
AllCCS	[M+Na]+	186.2	32859911
AllCCS	[M-H]-	185.5	32859911
AllCCS	[M+Na-2H]-	187.0	32859911
AllCCS	[M+HCOO]-	188.9	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Pentadecylbenzene	CCCCCCCCCCCCCCCC1=CC=CC=C1	2431.1	Standard polar	33892256
Pentadecylbenzene	CCCCCCCCCCCCCCCC1=CC=CC=C1	2191.7	Standard non polar	33892256
Pentadecylbenzene	CCCCCCCCCCCCCCCC1=CC=CC=C1	2192.9	Semi standard non polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Experimental GC-MS	GC-MS Spectrum - Pentadecylbenzene CI-B (Non-derivatized)	splash10-000i-0091000000-ae91afa0e9a6752ad1f4	2017-09-12	HMDB team, MONA, MassBank	View Spectrum
Experimental GC-MS	GC-MS Spectrum - Pentadecylbenzene CI-B (Non-derivatized)	splash10-000i-0091000000-ae91afa0e9a6752ad1f4	2018-05-18	HMDB team, MONA, MassBank	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Pentadecylbenzene GC-MS (Non-derivatized) - 70eV, Positive	splash10-0006-9720000000-312b010f9413e5db021d	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Pentadecylbenzene GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum

MS/MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Pentadecylbenzene 10V, Positive-QTOF	splash10-000i-0090000000-7a5ebae616b9154452ef	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Pentadecylbenzene 20V, Positive-QTOF	splash10-000l-6960000000-5c3adf96a94437dd2cbc	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Pentadecylbenzene 40V, Positive-QTOF	splash10-0006-9620000000-70e4bc73ec2f0c4b4b22	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Pentadecylbenzene 10V, Negative-QTOF	splash10-000i-0090000000-1f08e4617dfe7759577d	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Pentadecylbenzene 20V, Negative-QTOF	splash10-000i-0090000000-8d1515548aaf72e628d6	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Pentadecylbenzene 40V, Negative-QTOF	splash10-01vt-3980000000-ab5f572e813d5dc71751	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Pentadecylbenzene 10V, Negative-QTOF	splash10-000i-0090000000-132b552b51d5cf36013f	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Pentadecylbenzene 20V, Negative-QTOF	splash10-000i-0090000000-71f577ddafcc090c115e	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Pentadecylbenzene 40V, Negative-QTOF	splash10-004u-8790000000-83f39f484930f616938b	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Pentadecylbenzene 10V, Positive-QTOF	splash10-000i-1090000000-d0e5916618d779bbd5cb	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Pentadecylbenzene 20V, Positive-QTOF	splash10-052o-9330000000-b9b3d5c36efffd5634d5	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Pentadecylbenzene 40V, Positive-QTOF	splash10-0006-9000000000-1b62ac84dd8a4d819a36	2021-09-22	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Membrane

Biospecimen Locations

Not Available

Tissue Locations

Not Available

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

Not Available

Abnormal Concentrations

Not Available

Associated Disorders and Diseases

Disease References

None

Associated OMIM IDs

None

External Links

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

FDB019892

KNApSAcK ID

C00057245

Chemspider ID

15618

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

16476

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

Not Available

References

Synthesis Reference

Not Available

Material Safety Data Sheet (MSDS)

Not Available

General References

Stasiuk M, Bartosiewicz D, Gubernator J, Cieslik-Boczula K, Hof M, Kozubek A: A semisynthetic 5-n-alkylresorcinol derivative and its effect upon biomembrane properties. Z Naturforsch C. 2007 Nov-Dec;62(11-12):881-8. [PubMed:18274293 ]
Rodriguez-Lopez V, Aguirre-Crespo F, Salazar L, Estrada-Soto S: Identification of fatty acid esters and hydrocarbon derivatives from Cyrtocarpa procera Kunth by GC-MS. Nat Prod Res. 2006 Jan;20(1):1-7. [PubMed:16286300 ]
Zarnowski R, Suzuki Y, Pietr SJ: Alkyl- and alkenylresorcinols of wheat grains and their chemotaxonomic significance. Z Naturforsch C. 2004 Mar-Apr;59(3-4):190-6. [PubMed:15241924 ]
(). Yannai, Shmuel. (2004) Dictionary of food compounds with CD-ROM: Additives, flavors, and ingredients. Boca Raton: Chapman & Hall/CRC.. .

Showing metabocard for Pentadecylbenzene (HMDB0040180)

MOL for HMDB0040180 (Pentadecylbenzene)

3D MOL for HMDB0040180 (Pentadecylbenzene)

3D SDF for HMDB0040180 (Pentadecylbenzene)

3D-SDF for HMDB0040180 (Pentadecylbenzene)

PDB for HMDB0040180 (Pentadecylbenzene)

3D PDB for HMDB0040180 (Pentadecylbenzene)

SMILES for HMDB0040180 (Pentadecylbenzene)

INCHI for HMDB0040180 (Pentadecylbenzene)

Structure for HMDB0040180 (Pentadecylbenzene)

3D Structure for HMDB0040180 (Pentadecylbenzene)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

GC-MS Spectra

MS/MS Spectra