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Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2017-08-01 02:17:21 UTC

Update Date

2022-03-07 03:18:00 UTC

HMDB ID

HMDB0094685

Secondary Accession Numbers

HMDB94685

Metabolite Identification

Common Name

Hexadecyl Benzoic acid

Description

Hexadecyl Benzoic acid, also known as hexadecyl benzoate or benzoic acid cetyl ester, belongs to the class of organic compounds known as benzoic acid esters. These are ester derivatives of benzoic acid. Hexadecyl Benzoic acid is a secondary metabolite. Secondary metabolites are metabolically or physiologically non-essential metabolites that may serve a role as defense or signalling molecules. In some cases they are simply molecules that arise from the incomplete metabolism of other secondary metabolites. Based on a literature review a small amount of articles have been published on Hexadecyl Benzoic acid.

Structure

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

HMDB0094685
     RDKit          3D
Hexadecyl Benzoic acid
 63 63  0  0  0  0  0  0  0  0999 V2000
    5.6112    3.8401   -0.5272 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4916    2.6393   -0.8380 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5753    1.4153   -0.7544 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3640    0.1607   -1.0502 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4725   -1.0233   -0.9838 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8589   -1.1660    0.3772 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9588   -2.4093    0.4028 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3534   -2.5538    1.7623 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5087   -1.3976    2.1953 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3445   -1.1560    1.2544 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4401   -2.3621    1.1800 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7098   -2.1097    0.2360 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5245   -0.9547    0.6899 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7133   -0.6294   -0.2073 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6751   -1.7415   -0.3173 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8543   -1.5867   -1.2018 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7401   -0.5558   -0.9920 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6284    0.7822   -1.1445 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5562    1.2541   -1.5657 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7497    1.6699   -0.8205 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9105    1.1355   -0.3625 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9967    1.9257   -0.0427 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9400    3.3026   -0.1790 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7463    3.8475   -0.6496 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6684    3.0353   -0.9646 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9301    4.6543   -1.2302 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7670    4.2198    0.5006 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5353    3.6003   -0.6986 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9243    2.6821   -1.8509 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2427    2.5291   -0.0348 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7054    1.5560   -1.4173 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1946    1.3896    0.3016 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1435    0.0892   -0.2453 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8850    0.2358   -2.0384 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9984   -1.9767   -1.2281 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6199   -0.8575   -1.6994 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1656   -0.2995    0.5596 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6424   -1.2141    1.1402 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6322   -3.2592    0.1757 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2248   -2.3602   -0.4011 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1554   -2.6863    2.5305 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7554   -3.4944    1.7913 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1491   -0.5028    2.2919 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1502   -1.6175    3.2297 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7603   -0.9492    0.2635 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8205   -0.2658    1.6630 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1022   -2.5740    2.2170 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0257   -3.2123    0.7699 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2206   -1.8430   -0.7496 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2757   -3.0278    0.0126 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8629   -1.0580    1.7365 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8984   -0.0149    0.6565 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3366   -0.3051   -1.1672 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2006    0.2323    0.3664 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9992   -2.1159    0.7111 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0981   -2.6408   -0.7027 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5155   -1.6285   -2.2997 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4853   -2.5397   -1.1528 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0249    0.0685   -0.2318 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.9221    1.4855    0.3235 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.7786    3.9188    0.0673 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7091    4.9266   -0.7539 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7680    3.4930   -1.3235 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  1  0
 17 18  1  0
 18 19  2  0
 18 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  2  0
 25 20  1  0
  1 26  1  0
  1 27  1  0
  1 28  1  0
  2 29  1  0
  2 30  1  0
  3 31  1  0
  3 32  1  0
  4 33  1  0
  4 34  1  0
  5 35  1  0
  5 36  1  0
  6 37  1  0
  6 38  1  0
  7 39  1  0
  7 40  1  0
  8 41  1  0
  8 42  1  0
  9 43  1  0
  9 44  1  0
 10 45  1  0
 10 46  1  0
 11 47  1  0
 11 48  1  0
 12 49  1  0
 12 50  1  0
 13 51  1  0
 13 52  1  0
 14 53  1  0
 14 54  1  0
 15 55  1  0
 15 56  1  0
 16 57  1  0
 16 58  1  0
 21 59  1  0
 22 60  1  0
 23 61  1  0
 24 62  1  0
 25 63  1  0
M  END


  Mrv1652308011704172D          

 25 25  0  0  0  0            999 V2000
    7.1447   10.7250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592   11.1375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5737   10.7250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2881   11.1375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0026   10.7250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7171   11.1375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4315   10.7250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1460   11.1375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8605   10.7250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5749   11.1375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2894   10.7250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.0039   11.1375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7184   10.7250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.4328   11.1375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.4341    9.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.4341   10.7250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.7197    9.4875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.1473   10.7250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.7197   11.1375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.0052    9.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.8618   11.1375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.0052   10.7250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.2907   11.1375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.2907   11.9625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.5762   10.7250    0.0000 O   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
 14 13  1  0  0  0  0
 16 15  2  0  0  0  0
 17 15  1  0  0  0  0
 18 14  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
 22 19  2  0  0  0  0
 22 20  1  0  0  0  0
 23 22  1  0  0  0  0
 24 23  2  0  0  0  0
 25 21  1  0  0  0  0
 25 23  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0094685

> <DATABASE_NAME>
hmdb

> <SMILES>
CCCCCCCCCCCCCCCCOC(=O)C1=CC=CC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C23H38O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-18-21-25-23(24)22-19-16-15-17-20-22/h15-17,19-20H,2-14,18,21H2,1H3

> <INCHI_KEY>
RAMRROOXFMYSNA-UHFFFAOYSA-N

> <FORMULA>
C23H38O2

> <MOLECULAR_WEIGHT>
346.555

> <EXACT_MASS>
346.287180464

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_ATOM_COUNT>
63

> <JCHEM_AVERAGE_POLARIZABILITY>
45.98737526484804

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
hexadecyl benzoate

> <ALOGPS_LOGP>
8.93

> <JCHEM_LOGP>
8.635445774666668

> <ALOGPS_LOGS>
-7.30

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-6.890653460420984

> <JCHEM_POLAR_SURFACE_AREA>
26.3

> <JCHEM_REFRACTIVITY>
107.1689

> <JCHEM_ROTATABLE_BOND_COUNT>
17

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.76e-05 g/l

> <JCHEM_TRADITIONAL_IUPAC>
hexadecyl benzoate

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0094685
     RDKit          3D
Hexadecyl Benzoic acid
 63 63  0  0  0  0  0  0  0  0999 V2000
    5.6112    3.8401   -0.5272 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4916    2.6393   -0.8380 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5753    1.4153   -0.7544 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3640    0.1607   -1.0502 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4725   -1.0233   -0.9838 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8589   -1.1660    0.3772 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9588   -2.4093    0.4028 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3534   -2.5538    1.7623 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5087   -1.3976    2.1953 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3445   -1.1560    1.2544 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4401   -2.3621    1.1800 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7098   -2.1097    0.2360 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5245   -0.9547    0.6899 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7133   -0.6294   -0.2073 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6751   -1.7415   -0.3173 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8543   -1.5867   -1.2018 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7401   -0.5558   -0.9920 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6284    0.7822   -1.1445 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5562    1.2541   -1.5657 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7497    1.6699   -0.8205 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9105    1.1355   -0.3625 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9967    1.9257   -0.0427 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9400    3.3026   -0.1790 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7463    3.8475   -0.6496 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6684    3.0353   -0.9646 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9301    4.6543   -1.2302 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7670    4.2198    0.5006 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5353    3.6003   -0.6986 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9243    2.6821   -1.8509 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2427    2.5291   -0.0348 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7054    1.5560   -1.4173 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1946    1.3896    0.3016 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1435    0.0892   -0.2453 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8850    0.2358   -2.0384 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9984   -1.9767   -1.2281 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6199   -0.8575   -1.6994 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1656   -0.2995    0.5596 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6424   -1.2141    1.1402 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6322   -3.2592    0.1757 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2248   -2.3602   -0.4011 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1554   -2.6863    2.5305 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7554   -3.4944    1.7913 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1491   -0.5028    2.2919 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1502   -1.6175    3.2297 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7603   -0.9492    0.2635 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8205   -0.2658    1.6630 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1022   -2.5740    2.2170 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0257   -3.2123    0.7699 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2206   -1.8430   -0.7496 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2757   -3.0278    0.0126 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8629   -1.0580    1.7365 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8984   -0.0149    0.6565 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3366   -0.3051   -1.1672 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2006    0.2323    0.3664 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9992   -2.1159    0.7111 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0981   -2.6408   -0.7027 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5155   -1.6285   -2.2997 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4853   -2.5397   -1.1528 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0249    0.0685   -0.2318 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.9221    1.4855    0.3235 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.7786    3.9188    0.0673 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7091    4.9266   -0.7539 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7680    3.4930   -1.3235 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  1  0
 17 18  1  0
 18 19  2  0
 18 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  2  0
 25 20  1  0
  1 26  1  0
  1 27  1  0
  1 28  1  0
  2 29  1  0
  2 30  1  0
  3 31  1  0
  3 32  1  0
  4 33  1  0
  4 34  1  0
  5 35  1  0
  5 36  1  0
  6 37  1  0
  6 38  1  0
  7 39  1  0
  7 40  1  0
  8 41  1  0
  8 42  1  0
  9 43  1  0
  9 44  1  0
 10 45  1  0
 10 46  1  0
 11 47  1  0
 11 48  1  0
 12 49  1  0
 12 50  1  0
 13 51  1  0
 13 52  1  0
 14 53  1  0
 14 54  1  0
 15 55  1  0
 15 56  1  0
 16 57  1  0
 16 58  1  0
 21 59  1  0
 22 60  1  0
 23 61  1  0
 24 62  1  0
 25 63  1  0
M  END

HEADER    PROTEIN                                 01-AUG-17   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   01-AUG-17         0                                  
HETATM    1  C   UNK     0      13.337  20.020   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      14.670  20.790   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      16.004  20.020   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      17.338  20.790   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      18.672  20.020   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      20.005  20.790   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      21.339  20.020   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      22.673  20.790   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      24.006  20.020   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      25.340  20.790   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      26.674  20.020   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      28.007  20.790   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      29.341  20.020   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      30.675  20.790   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      40.010  18.480   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      40.010  20.020   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      38.677  17.710   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      32.008  20.020   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      38.677  20.790   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      37.343  18.480   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      33.342  20.790   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      37.343  20.020   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      36.009  20.790   0.000  0.00  0.00           C+0
HETATM   24  O   UNK     0      36.009  22.330   0.000  0.00  0.00           O+0
HETATM   25  O   UNK     0      34.676  20.020   0.000  0.00  0.00           O+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   14                                                       
CONECT   14   13   18                                                       
CONECT   15   16   17                                                       
CONECT   16   15   19                                                       
CONECT   17   15   20                                                       
CONECT   18   14   21                                                       
CONECT   19   16   22                                                       
CONECT   20   17   22                                                       
CONECT   21   18   25                                                       
CONECT   22   19   20   23                                                  
CONECT   23   22   24   25                                                  
CONECT   24   23                                                            
CONECT   25   21   23                                                       
MASTER        0    0    0    0    0    0    0    0   25    0   50    0
END

COMPND    HMDB0094685
HETATM    1  C1  UNL     1       5.611   3.840  -0.527  1.00  0.00           C  
HETATM    2  C2  UNL     1       6.492   2.639  -0.838  1.00  0.00           C  
HETATM    3  C3  UNL     1       5.575   1.415  -0.754  1.00  0.00           C  
HETATM    4  C4  UNL     1       6.364   0.161  -1.050  1.00  0.00           C  
HETATM    5  C5  UNL     1       5.473  -1.023  -0.984  1.00  0.00           C  
HETATM    6  C6  UNL     1       4.859  -1.166   0.377  1.00  0.00           C  
HETATM    7  C7  UNL     1       3.959  -2.409   0.403  1.00  0.00           C  
HETATM    8  C8  UNL     1       3.353  -2.554   1.762  1.00  0.00           C  
HETATM    9  C9  UNL     1       2.509  -1.398   2.195  1.00  0.00           C  
HETATM   10  C10 UNL     1       1.345  -1.156   1.254  1.00  0.00           C  
HETATM   11  C11 UNL     1       0.440  -2.362   1.180  1.00  0.00           C  
HETATM   12  C12 UNL     1      -0.710  -2.110   0.236  1.00  0.00           C  
HETATM   13  C13 UNL     1      -1.525  -0.955   0.690  1.00  0.00           C  
HETATM   14  C14 UNL     1      -2.713  -0.629  -0.207  1.00  0.00           C  
HETATM   15  C15 UNL     1      -3.675  -1.741  -0.317  1.00  0.00           C  
HETATM   16  C16 UNL     1      -4.854  -1.587  -1.202  1.00  0.00           C  
HETATM   17  O1  UNL     1      -5.740  -0.556  -0.992  1.00  0.00           O  
HETATM   18  C17 UNL     1      -5.628   0.782  -1.145  1.00  0.00           C  
HETATM   19  O2  UNL     1      -4.556   1.254  -1.566  1.00  0.00           O  
HETATM   20  C18 UNL     1      -6.750   1.670  -0.821  1.00  0.00           C  
HETATM   21  C19 UNL     1      -7.911   1.135  -0.362  1.00  0.00           C  
HETATM   22  C20 UNL     1      -8.997   1.926  -0.043  1.00  0.00           C  
HETATM   23  C21 UNL     1      -8.940   3.303  -0.179  1.00  0.00           C  
HETATM   24  C22 UNL     1      -7.746   3.847  -0.650  1.00  0.00           C  
HETATM   25  C23 UNL     1      -6.668   3.035  -0.965  1.00  0.00           C  
HETATM   26  H1  UNL     1       5.930   4.654  -1.230  1.00  0.00           H  
HETATM   27  H2  UNL     1       5.767   4.220   0.501  1.00  0.00           H  
HETATM   28  H3  UNL     1       4.535   3.600  -0.699  1.00  0.00           H  
HETATM   29  H4  UNL     1       6.924   2.682  -1.851  1.00  0.00           H  
HETATM   30  H5  UNL     1       7.243   2.529  -0.035  1.00  0.00           H  
HETATM   31  H6  UNL     1       4.705   1.556  -1.417  1.00  0.00           H  
HETATM   32  H7  UNL     1       5.195   1.390   0.302  1.00  0.00           H  
HETATM   33  H8  UNL     1       7.144   0.089  -0.245  1.00  0.00           H  
HETATM   34  H9  UNL     1       6.885   0.236  -2.038  1.00  0.00           H  
HETATM   35  H10 UNL     1       5.998  -1.977  -1.228  1.00  0.00           H  
HETATM   36  H11 UNL     1       4.620  -0.858  -1.699  1.00  0.00           H  
HETATM   37  H12 UNL     1       4.166  -0.299   0.560  1.00  0.00           H  
HETATM   38  H13 UNL     1       5.642  -1.214   1.140  1.00  0.00           H  
HETATM   39  H14 UNL     1       4.632  -3.259   0.176  1.00  0.00           H  
HETATM   40  H15 UNL     1       3.225  -2.360  -0.401  1.00  0.00           H  
HETATM   41  H16 UNL     1       4.155  -2.686   2.530  1.00  0.00           H  
HETATM   42  H17 UNL     1       2.755  -3.494   1.791  1.00  0.00           H  
HETATM   43  H18 UNL     1       3.149  -0.503   2.292  1.00  0.00           H  
HETATM   44  H19 UNL     1       2.150  -1.617   3.230  1.00  0.00           H  
HETATM   45  H20 UNL     1       1.760  -0.949   0.263  1.00  0.00           H  
HETATM   46  H21 UNL     1       0.821  -0.266   1.663  1.00  0.00           H  
HETATM   47  H22 UNL     1       0.102  -2.574   2.217  1.00  0.00           H  
HETATM   48  H23 UNL     1       1.026  -3.212   0.770  1.00  0.00           H  
HETATM   49  H24 UNL     1      -0.221  -1.843  -0.750  1.00  0.00           H  
HETATM   50  H25 UNL     1      -1.276  -3.028   0.013  1.00  0.00           H  
HETATM   51  H26 UNL     1      -1.863  -1.058   1.737  1.00  0.00           H  
HETATM   52  H27 UNL     1      -0.898  -0.015   0.656  1.00  0.00           H  
HETATM   53  H28 UNL     1      -2.337  -0.305  -1.167  1.00  0.00           H  
HETATM   54  H29 UNL     1      -3.201   0.232   0.366  1.00  0.00           H  
HETATM   55  H30 UNL     1      -3.999  -2.116   0.711  1.00  0.00           H  
HETATM   56  H31 UNL     1      -3.098  -2.641  -0.703  1.00  0.00           H  
HETATM   57  H32 UNL     1      -4.515  -1.629  -2.300  1.00  0.00           H  
HETATM   58  H33 UNL     1      -5.485  -2.540  -1.153  1.00  0.00           H  
HETATM   59  H34 UNL     1      -8.025   0.069  -0.232  1.00  0.00           H  
HETATM   60  H35 UNL     1      -9.922   1.486   0.324  1.00  0.00           H  
HETATM   61  H36 UNL     1      -9.779   3.919   0.067  1.00  0.00           H  
HETATM   62  H37 UNL     1      -7.709   4.927  -0.754  1.00  0.00           H  
HETATM   63  H38 UNL     1      -5.768   3.493  -1.323  1.00  0.00           H  
CONECT    1    2   26   27   28
CONECT    2    3   29   30
CONECT    3    4   31   32
CONECT    4    5   33   34
CONECT    5    6   35   36
CONECT    6    7   37   38
CONECT    7    8   39   40
CONECT    8    9   41   42
CONECT    9   10   43   44
CONECT   10   11   45   46
CONECT   11   12   47   48
CONECT   12   13   49   50
CONECT   13   14   51   52
CONECT   14   15   53   54
CONECT   15   16   55   56
CONECT   16   17   57   58
CONECT   17   18
CONECT   18   19   19   20
CONECT   20   21   21   25
CONECT   21   22   59
CONECT   22   23   23   60
CONECT   23   24   61
CONECT   24   25   25   62
CONECT   25   63
END

HMDB0094685
     RDKit          3D
Hexadecyl Benzoic acid
 63 63  0  0  0  0  0  0  0  0999 V2000
    5.6112    3.8401   -0.5272 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4916    2.6393   -0.8380 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5753    1.4153   -0.7544 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3640    0.1607   -1.0502 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4725   -1.0233   -0.9838 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8589   -1.1660    0.3772 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9588   -2.4093    0.4028 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3534   -2.5538    1.7623 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5087   -1.3976    2.1953 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3445   -1.1560    1.2544 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4401   -2.3621    1.1800 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7098   -2.1097    0.2360 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5245   -0.9547    0.6899 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7133   -0.6294   -0.2073 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6751   -1.7415   -0.3173 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8543   -1.5867   -1.2018 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7401   -0.5558   -0.9920 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6284    0.7822   -1.1445 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5562    1.2541   -1.5657 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7497    1.6699   -0.8205 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9105    1.1355   -0.3625 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9967    1.9257   -0.0427 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9400    3.3026   -0.1790 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7463    3.8475   -0.6496 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6684    3.0353   -0.9646 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9301    4.6543   -1.2302 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7670    4.2198    0.5006 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5353    3.6003   -0.6986 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9243    2.6821   -1.8509 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2427    2.5291   -0.0348 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7054    1.5560   -1.4173 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1946    1.3896    0.3016 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1435    0.0892   -0.2453 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8850    0.2358   -2.0384 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9984   -1.9767   -1.2281 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6199   -0.8575   -1.6994 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1656   -0.2995    0.5596 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6424   -1.2141    1.1402 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6322   -3.2592    0.1757 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2248   -2.3602   -0.4011 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1554   -2.6863    2.5305 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7554   -3.4944    1.7913 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1491   -0.5028    2.2919 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1502   -1.6175    3.2297 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7603   -0.9492    0.2635 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8205   -0.2658    1.6630 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1022   -2.5740    2.2170 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0257   -3.2123    0.7699 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2206   -1.8430   -0.7496 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2757   -3.0278    0.0126 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8629   -1.0580    1.7365 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8984   -0.0149    0.6565 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3366   -0.3051   -1.1672 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2006    0.2323    0.3664 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9992   -2.1159    0.7111 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0981   -2.6408   -0.7027 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5155   -1.6285   -2.2997 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4853   -2.5397   -1.1528 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0249    0.0685   -0.2318 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.9221    1.4855    0.3235 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.7786    3.9188    0.0673 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7091    4.9266   -0.7539 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7680    3.4930   -1.3235 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  1  0
 17 18  1  0
 18 19  2  0
 18 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  2  0
 25 20  1  0
  1 26  1  0
  1 27  1  0
  1 28  1  0
  2 29  1  0
  2 30  1  0
  3 31  1  0
  3 32  1  0
  4 33  1  0
  4 34  1  0
  5 35  1  0
  5 36  1  0
  6 37  1  0
  6 38  1  0
  7 39  1  0
  7 40  1  0
  8 41  1  0
  8 42  1  0
  9 43  1  0
  9 44  1  0
 10 45  1  0
 10 46  1  0
 11 47  1  0
 11 48  1  0
 12 49  1  0
 12 50  1  0
 13 51  1  0
 13 52  1  0
 14 53  1  0
 14 54  1  0
 15 55  1  0
 15 56  1  0
 16 57  1  0
 16 58  1  0
 21 59  1  0
 22 60  1  0
 23 61  1  0
 24 62  1  0
 25 63  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
Benzoic acid cetyl ester	ChEBI
Benzoic acid hexadecyl ester	ChEBI
Cetyl benzoate	ChEBI
Benzoate cetyl ester	Generator
Benzoate hexadecyl ester	Generator
Cetyl benzoic acid	Generator
Hexadecyl benzoate	Generator
Hexadecyl benzoic acid	Generator

Chemical Formula

C₂₃H₃₈O₂

Average Molecular Weight

346.555

Monoisotopic Molecular Weight

346.287180464

IUPAC Name

hexadecyl benzoate

Traditional Name

hexadecyl benzoate

CAS Registry Number

Not Available

SMILES

CCCCCCCCCCCCCCCCOC(=O)C1=CC=CC=C1

InChI Identifier

InChI=1S/C23H38O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-18-21-25-23(24)22-19-16-15-17-20-22/h15-17,19-20H,2-14,18,21H2,1H3

InChI Key

RAMRROOXFMYSNA-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as benzoic acid esters. These are ester derivatives of benzoic acid.

Kingdom

Organic compounds

Super Class

Benzenoids

Class

Benzene and substituted derivatives

Sub Class

Benzoic acids and derivatives

Direct Parent

Benzoic acid esters

Alternative Parents

Substituents

Benzoate ester
Benzoyl
Carboxylic acid ester
Carboxylic acid derivative
Organic oxygen compound
Organic oxide
Hydrocarbon derivative
Organooxygen compound
Aromatic homomonocyclic compound

Molecular Framework

Aromatic homomonocyclic compounds

External Descriptors

Not Available

Ontology

Not Available

Feces (PMID: 24130822)

Source

Exogenous

Exogenous (HMDB: HMDB0094685)

Process

Not Available

Role

Not Available

Physical Properties

State

Not Available

Experimental Molecular Properties

Property	Value	Reference
Melting Point	Not Available	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
logP	8.93	ALOGPS
logP	8.64	ChemAxon
logS	-7.3	ALOGPS
pKa (Strongest Basic)	-6.9	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	1	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	26.3 Å²	ChemAxon
Rotatable Bond Count	17	ChemAxon
Refractivity	107.17 m³·mol⁻¹	ChemAxon
Polarizability	45.99 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]+	189.732	31661259
DarkChem	[M-H]-	189.242	31661259
DeepCCS	[M+H]+	193.164	30932474
DeepCCS	[M-H]-	190.614	30932474
DeepCCS	[M-2H]-	223.817	30932474
DeepCCS	[M+Na]+	199.639	30932474
AllCCS	[M+H]+	193.9	32859911
AllCCS	[M+H-H2O]+	191.4	32859911
AllCCS	[M+NH4]+	196.2	32859911
AllCCS	[M+Na]+	196.9	32859911
AllCCS	[M-H]-	192.6	32859911
AllCCS	[M+Na-2H]-	194.3	32859911
AllCCS	[M+HCOO]-	196.4	32859911

Predicted Retention Times

Underivatized

Chromatographic Method	Retention Time	Reference
Measured using a Waters Acquity ultraperformance liquid chromatography (UPLC) ethylene-bridged hybrid (BEH) C18 column (100 mm × 2.1 mm; 1.7 μmparticle diameter). Predicted by Afia on May 17, 2022. Predicted by Afia on May 17, 2022.	12.04 minutes	32390414
Predicted by Siyang on May 30, 2022	30.5248 minutes	33406817
Predicted by Siyang using ReTip algorithm on June 8, 2022	1.73 minutes	32390414
Fem_Long = Waters ACQUITY UPLC HSS T3 C18 with Water:MeOH and 0.1% Formic Acid	3987.6 seconds	40023050
Fem_Lipids = Ascentis Express C18 with (60:40 water:ACN):(90:10 IPA:ACN) and 10mM NH4COOH + 0.1% Formic Acid	963.1 seconds	40023050
Life_Old = Waters ACQUITY UPLC BEH C18 with Water:(20:80 acetone:ACN) and 0.1% Formic Acid	358.7 seconds	40023050
Life_New = RP Waters ACQUITY UPLC HSS T3 C18 with Water:(30:70 MeOH:ACN) and 0.1% Formic Acid	532.1 seconds	40023050
RIKEN = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	708.2 seconds	40023050
Eawag_XBridgeC18 = XBridge C18 3.5u 2.1x50 mm with Water:MeOH and 0.1% Formic Acid	1337.4 seconds	40023050
BfG_NTS_RP1 =Agilent Zorbax Eclipse Plus C18 (2.1 mm x 150 mm, 3.5 um) with Water:ACN and 0.1% Formic Acid	1320.3 seconds	40023050
HILIC_BDD_2 = Merck SeQuant ZIC-HILIC with ACN(0.1% formic acid):water(16 mM ammonium formate)	108.1 seconds	40023050
UniToyama_Atlantis = RP Waters Atlantis T3 (2.1 x 150 mm, 5 um) with ACN:Water and 0.1% Formic Acid	2805.3 seconds	40023050
BDD_C18 = Hypersil Gold 1.9µm C18 with Water:ACN and 0.1% Formic Acid	811.1 seconds	40023050
UFZ_Phenomenex = Kinetex Core-Shell C18 2.6 um, 3.0 x 100 mm, Phenomenex with Water:MeOH and 0.1% Formic Acid	2441.0 seconds	40023050
SNU_RIKEN_POS = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	1021.3 seconds	40023050
RPMMFDA = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	757.7 seconds	40023050
MTBLS87 = Merck SeQuant ZIC-pHILIC column with ACN:Water and :ammonium carbonate	863.4 seconds	40023050
KI_GIAR_zic_HILIC_pH2_7 = Merck SeQuant ZIC-HILIC with ACN:Water and 0.1% FA	748.8 seconds	40023050
Meister zic-pHILIC pH9.3 = Merck SeQuant ZIC-pHILIC column with ACN:Water 5mM NH4Ac pH9.3 and 5mM ammonium acetate in water	8.4 seconds	40023050

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Hexadecyl Benzoic acid	CCCCCCCCCCCCCCCCOC(=O)C1=CC=CC=C1	3269.6	Standard polar	33892256
Hexadecyl Benzoic acid	CCCCCCCCCCCCCCCCOC(=O)C1=CC=CC=C1	2573.5	Standard non polar	33892256
Hexadecyl Benzoic acid	CCCCCCCCCCCCCCCCOC(=O)C1=CC=CC=C1	2686.2	Semi standard non polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - Hexadecyl Benzoic acid GC-MS (Non-derivatized) - 70eV, Positive	splash10-0a4i-2910000000-f636029d7d58f33e9ef3	2017-09-14	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Hexadecyl Benzoic acid 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 - Hexadecyl Benzoic acid 10V, Negative-QTOF	splash10-0002-0119000000-3106218a42fae4fc695a	2017-09-14	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Hexadecyl Benzoic acid 20V, Negative-QTOF	splash10-00fr-5913000000-7776e480a2887757031d	2017-09-14	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Hexadecyl Benzoic acid 40V, Negative-QTOF	splash10-00b9-9410000000-79ff21ac6c807a520014	2017-09-14	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Hexadecyl Benzoic acid 10V, Positive-QTOF	splash10-0002-0439000000-e2a3b02e53975aa74e55	2017-09-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Hexadecyl Benzoic acid 20V, Positive-QTOF	splash10-0a6r-3941000000-8e274b49acc88dbbf699	2017-09-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Hexadecyl Benzoic acid 40V, Positive-QTOF	splash10-0a4i-5900000000-db24a96c95bf55f3a41e	2017-09-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Hexadecyl Benzoic acid 10V, Positive-QTOF	splash10-052b-0619000000-9b1809008efd60542128	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Hexadecyl Benzoic acid 20V, Positive-QTOF	splash10-0a4i-4912000000-89177efa02d28d8fe4a9	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Hexadecyl Benzoic acid 40V, Positive-QTOF	splash10-0a6u-9400000000-66a62228142ad145fd23	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Hexadecyl Benzoic acid 10V, Negative-QTOF	splash10-0002-2309000000-ef1472720e8a0e431cd4	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Hexadecyl Benzoic acid 20V, Negative-QTOF	splash10-00b9-9500000000-65f4efd8332b32e7db77	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Hexadecyl Benzoic acid 40V, Negative-QTOF	splash10-004i-9000000000-db1f9dc80df28a8461eb	2021-09-22	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Not Available

Biospecimen Locations

Feces

Tissue Locations

Not Available

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

Biospecimen	Status	Value	Age	Sex	Condition	Reference	Details
Feces	Detected but not Quantified	Not Quantified	Children (1-13 years old)	Both	Normal	24130822	details
Feces	Detected but not Quantified	Not Quantified	Adult (>18 years old)	Both	Normal	24922509	details

Abnormal Concentrations

Biospecimen	Status	Value	Age	Sex	Condition	Reference	Details
Feces	Detected but not Quantified	Not Quantified	Children (1-13 years old)	Both	Autism	24130822	details
Feces	Detected but not Quantified	Not Quantified	Children (1-13 years old)	Both	Pervasive Developmental Disorder Not Otherwise Specified	24130822	details
Feces	Detected but not Quantified	Not Quantified	Adult (>18 years old)	Both	Immunoglobulin A nephropathy (IgAN) non progressor	24922509	details
Feces	Detected but not Quantified	Not Quantified	Adult (>18 years old)	Both	Immunoglobulin A nephropathy (IgAN) progressor	24922509	details

Associated Disorders and Diseases

Disease References

Autism
De Angelis M, Piccolo M, Vannini L, Siragusa S, De Giacomo A, Serrazzanetti DI, Cristofori F, Guerzoni ME, Gobbetti M, Francavilla R: Fecal microbiota and metabolome of children with autism and pervasive developmental disorder not otherwise specified. PLoS One. 2013 Oct 9;8(10):e76993. doi: 10.1371/journal.pone.0076993. eCollection 2013. [PubMed:24130822 ]
Pervasive developmental disorder not otherwise specified
De Angelis M, Piccolo M, Vannini L, Siragusa S, De Giacomo A, Serrazzanetti DI, Cristofori F, Guerzoni ME, Gobbetti M, Francavilla R: Fecal microbiota and metabolome of children with autism and pervasive developmental disorder not otherwise specified. PLoS One. 2013 Oct 9;8(10):e76993. doi: 10.1371/journal.pone.0076993. eCollection 2013. [PubMed:24130822 ]

Associated OMIM IDs

209850 (Autism)

External Links

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

9726744

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

11551966

PDB ID

Not Available

ChEBI ID

145972

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

Not Available

Showing metabocard for Hexadecyl Benzoic acid (HMDB0094685)

MOL for HMDB0094685 (Hexadecyl Benzoic acid)

3D MOL for HMDB0094685 (Hexadecyl Benzoic acid)

3D SDF for HMDB0094685 (Hexadecyl Benzoic acid)

3D-SDF for HMDB0094685 (Hexadecyl Benzoic acid)

PDB for HMDB0094685 (Hexadecyl Benzoic acid)

3D PDB for HMDB0094685 (Hexadecyl Benzoic acid)

SMILES for HMDB0094685 (Hexadecyl Benzoic acid)

INCHI for HMDB0094685 (Hexadecyl Benzoic acid)

Structure for HMDB0094685 (Hexadecyl Benzoic acid)

3D Structure for HMDB0094685 (Hexadecyl Benzoic acid)

Predicted Collision Cross Sections

Predicted Retention Times

Underivatized

Predicted Kovats Retention Indices

Underivatized

GC-MS Spectra

MS/MS Spectra