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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-11 17:51:30 UTC

Update Date

2022-03-07 02:53:27 UTC

HMDB ID

HMDB0032740

Secondary Accession Numbers

HMDB32740

Metabolite Identification

Common Name

N-Hexadecanoylpyrrolidine

Description

N-Hexadecanoylpyrrolidine belongs to the class of organic compounds known as n-acylpyrrolidines. These are n-Acylated Pyrrolidine derivatives. Pyrrolidine is a five-membered saturated aliphatic heterocycle with one nitrogen atom and four carbon atoms. N-Hexadecanoylpyrrolidine has been detected, but not quantified in, green vegetables and pepper (spice). This could make N-hexadecanoylpyrrolidine a potential biomarker for the consumption of these foods. Based on a literature review a significant number of articles have been published on N-Hexadecanoylpyrrolidine.

Structure

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

HMDB0032740
     RDKit          3D
N-Hexadecanoylpyrrolidine
 61 61  0  0  0  0  0  0  0  0999 V2000
    7.6937    1.4206    0.6532 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7821    0.0770    1.3214 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1917   -0.9925    0.4362 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7250   -0.6960    0.1434 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9164   -0.6415    1.3975 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4133   -0.3507    1.1038 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2743    0.9436    0.4212 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9860    1.5459    0.1007 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0149    0.8943   -0.7943 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4438   -0.3851   -0.3417 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5944   -0.9367   -1.3171 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7560    0.0083   -1.5048 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7616   -0.6010   -2.4884 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8892    0.3600   -2.6625 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6270    0.6764   -1.4010 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2377   -0.5418   -0.8495 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2839   -1.5882   -1.5225 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7782   -0.5103    0.4630 N   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4275   -1.5961    1.1980 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5821   -0.9423    1.9118 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1824    0.5201    2.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8073    0.6176    1.3776 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5952    2.0055    0.9155 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6204    1.2921   -0.4476 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7664    1.9403    0.9787 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8520   -0.1631    1.4743 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3209    0.0774    2.3325 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7541   -1.0012   -0.5067 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2268   -1.9711    0.9494 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3289   -1.4953   -0.5126 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7277    0.2514   -0.4207 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2681    0.1610    2.0598 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9328   -1.5888    1.9484 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9064   -0.4688    2.0692 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1599   -1.2430    0.4481 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8166    0.8114   -0.5872 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8929    1.6949    1.0067 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2422    2.6026   -0.3189 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4494    1.9003    1.0711 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4962    0.8174   -1.8162 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1939    1.6705   -0.9883 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0190   -0.2760    0.6539 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2137   -1.1690   -0.3003 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9791   -1.8719   -0.8672 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1274   -1.1791   -2.2857 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4087    0.9367   -1.9898 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2938    0.2165   -0.5833 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2527   -0.7934   -3.4680 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1193   -1.5637   -2.1055 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5787   -0.1019   -3.4352 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5680    1.3095   -3.1609 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5075    1.3561   -1.6497 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0051    1.2344   -0.6675 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6680   -1.9935    1.9027 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7374   -2.3650    0.4879 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7994   -1.3799    2.8974 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5060   -1.0599    1.2788 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9166    1.1228    1.4621 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0965    0.8587    3.0438 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0122    0.5551    2.1426 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7209    1.5884    0.8543 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
 16 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 18  1  0
  1 23  1  0
  1 24  1  0
  1 25  1  0
  2 26  1  0
  2 27  1  0
  3 28  1  0
  3 29  1  0
  4 30  1  0
  4 31  1  0
  5 32  1  0
  5 33  1  0
  6 34  1  0
  6 35  1  0
  7 36  1  0
  7 37  1  0
  8 38  1  0
  8 39  1  0
  9 40  1  0
  9 41  1  0
 10 42  1  0
 10 43  1  0
 11 44  1  0
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 12 47  1  0
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 14 50  1  0
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 15 52  1  0
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 19 54  1  0
 19 55  1  0
 20 56  1  0
 20 57  1  0
 21 58  1  0
 21 59  1  0
 22 60  1  0
 22 61  1  0
M  END


  Mrv0541 05061306402D          

 22 22  0  0  0  0            999 V2000
    7.7585    8.9701    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4729    8.5576    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1874    8.9701    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9019    8.5576    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6163    8.9701    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3308    8.5576    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0453    8.9701    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7598    8.5576    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.4742    8.9701    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.1887    8.5576    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.9032    8.9701    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.6176    8.5576    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.3321    8.9701    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.0466    8.5576    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.4957    9.2476    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.0832    9.9621    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.7611    8.9701    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.9437    8.6345    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.2762    9.7906    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.4755    8.5576    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.1900    8.9701    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   18.4755    7.7326    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  1  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  1  0  0  0  0
 21 18  1  0  0  0  0
 21 19  1  0  0  0  0
 21 20  1  0  0  0  0
 22 20  2  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0032740

> <DATABASE_NAME>
hmdb

> <SMILES>
CCCCCCCCCCCCCCCC(=O)N1CCCC1

> <INCHI_IDENTIFIER>
InChI=1S/C20H39NO/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-17-20(22)21-18-15-16-19-21/h2-19H2,1H3

> <INCHI_KEY>
ULDNZNZTSYZQKK-UHFFFAOYSA-N

> <FORMULA>
C20H39NO

> <MOLECULAR_WEIGHT>
309.5298

> <EXACT_MASS>
309.303164875

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_AVERAGE_POLARIZABILITY>
41.88440753227202

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
1-(pyrrolidin-1-yl)hexadecan-1-one

> <ALOGPS_LOGP>
6.10

> <JCHEM_LOGP>
6.302789762

> <ALOGPS_LOGS>
-6.40

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
0.12474480151252221

> <JCHEM_POLAR_SURFACE_AREA>
20.310000000000002

> <JCHEM_REFRACTIVITY>
96.24019999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
14

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.23e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
1-(pyrrolidin-1-yl)hexadecan-1-one

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0032740
     RDKit          3D
N-Hexadecanoylpyrrolidine
 61 61  0  0  0  0  0  0  0  0999 V2000
    7.6937    1.4206    0.6532 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7821    0.0770    1.3214 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1917   -0.9925    0.4362 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7250   -0.6960    0.1434 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9164   -0.6415    1.3975 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4133   -0.3507    1.1038 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2743    0.9436    0.4212 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9860    1.5459    0.1007 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0149    0.8943   -0.7943 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4438   -0.3851   -0.3417 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5944   -0.9367   -1.3171 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7560    0.0083   -1.5048 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7616   -0.6010   -2.4884 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8892    0.3600   -2.6625 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6270    0.6764   -1.4010 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2377   -0.5418   -0.8495 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2839   -1.5882   -1.5225 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7782   -0.5103    0.4630 N   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4275   -1.5961    1.1980 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5821   -0.9423    1.9118 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1824    0.5201    2.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8073    0.6176    1.3776 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5952    2.0055    0.9155 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6204    1.2921   -0.4476 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7664    1.9403    0.9787 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8520   -0.1631    1.4743 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3209    0.0774    2.3325 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7541   -1.0012   -0.5067 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2268   -1.9711    0.9494 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3289   -1.4953   -0.5126 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7277    0.2514   -0.4207 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2681    0.1610    2.0598 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9328   -1.5888    1.9484 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9064   -0.4688    2.0692 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1599   -1.2430    0.4481 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8166    0.8114   -0.5872 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8929    1.6949    1.0067 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2422    2.6026   -0.3189 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4494    1.9003    1.0711 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4962    0.8174   -1.8162 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1939    1.6705   -0.9883 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0190   -0.2760    0.6539 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2137   -1.1690   -0.3003 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9791   -1.8719   -0.8672 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1274   -1.1791   -2.2857 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4087    0.9367   -1.9898 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2938    0.2165   -0.5833 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2527   -0.7934   -3.4680 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1193   -1.5637   -2.1055 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5787   -0.1019   -3.4352 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5680    1.3095   -3.1609 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5075    1.3561   -1.6497 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0051    1.2344   -0.6675 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6680   -1.9935    1.9027 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7374   -2.3650    0.4879 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7994   -1.3799    2.8974 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5060   -1.0599    1.2788 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9166    1.1228    1.4621 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0965    0.8587    3.0438 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0122    0.5551    2.1426 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7209    1.5884    0.8543 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
 16 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 18  1  0
  1 23  1  0
  1 24  1  0
  1 25  1  0
  2 26  1  0
  2 27  1  0
  3 28  1  0
  3 29  1  0
  4 30  1  0
  4 31  1  0
  5 32  1  0
  5 33  1  0
  6 34  1  0
  6 35  1  0
  7 36  1  0
  7 37  1  0
  8 38  1  0
  8 39  1  0
  9 40  1  0
  9 41  1  0
 10 42  1  0
 10 43  1  0
 11 44  1  0
 11 45  1  0
 12 46  1  0
 12 47  1  0
 13 48  1  0
 13 49  1  0
 14 50  1  0
 14 51  1  0
 15 52  1  0
 15 53  1  0
 19 54  1  0
 19 55  1  0
 20 56  1  0
 20 57  1  0
 21 58  1  0
 21 59  1  0
 22 60  1  0
 22 61  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      14.483  16.744   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      15.816  15.974   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      17.150  16.744   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      18.484  15.974   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      19.817  16.744   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      21.151  15.974   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      22.485  16.744   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      23.818  15.974   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      25.152  16.744   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      26.486  15.974   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      27.819  16.744   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      29.153  15.974   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      30.487  16.744   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      31.820  15.974   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      38.259  17.262   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      37.489  18.596   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      33.154  16.744   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      37.228  16.118   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      35.982  18.276   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      34.488  15.974   0.000  0.00  0.00           C+0
HETATM   21  N   UNK     0      35.821  16.744   0.000  0.00  0.00           N+0
HETATM   22  O   UNK     0      34.488  14.434   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   17                                                       
CONECT   15   16   18                                                       
CONECT   16   15   19                                                       
CONECT   17   14   20                                                       
CONECT   18   15   21                                                       
CONECT   19   16   21                                                       
CONECT   20   17   21   22                                                  
CONECT   21   18   19   20                                                  
CONECT   22   20                                                            
MASTER        0    0    0    0    0    0    0    0   22    0   44    0
END

COMPND    HMDB0032740
HETATM    1  C1  UNL     1       7.694   1.421   0.653  1.00  0.00           C  
HETATM    2  C2  UNL     1       7.782   0.077   1.321  1.00  0.00           C  
HETATM    3  C3  UNL     1       7.192  -0.992   0.436  1.00  0.00           C  
HETATM    4  C4  UNL     1       5.725  -0.696   0.143  1.00  0.00           C  
HETATM    5  C5  UNL     1       4.916  -0.642   1.398  1.00  0.00           C  
HETATM    6  C6  UNL     1       3.413  -0.351   1.104  1.00  0.00           C  
HETATM    7  C7  UNL     1       3.274   0.944   0.421  1.00  0.00           C  
HETATM    8  C8  UNL     1       1.986   1.546   0.101  1.00  0.00           C  
HETATM    9  C9  UNL     1       1.015   0.894  -0.794  1.00  0.00           C  
HETATM   10  C10 UNL     1       0.444  -0.385  -0.342  1.00  0.00           C  
HETATM   11  C11 UNL     1      -0.594  -0.937  -1.317  1.00  0.00           C  
HETATM   12  C12 UNL     1      -1.756   0.008  -1.505  1.00  0.00           C  
HETATM   13  C13 UNL     1      -2.762  -0.601  -2.488  1.00  0.00           C  
HETATM   14  C14 UNL     1      -3.889   0.360  -2.663  1.00  0.00           C  
HETATM   15  C15 UNL     1      -4.627   0.676  -1.401  1.00  0.00           C  
HETATM   16  C16 UNL     1      -5.238  -0.542  -0.850  1.00  0.00           C  
HETATM   17  O1  UNL     1      -5.284  -1.588  -1.523  1.00  0.00           O  
HETATM   18  N1  UNL     1      -5.778  -0.510   0.463  1.00  0.00           N  
HETATM   19  C17 UNL     1      -6.427  -1.596   1.198  1.00  0.00           C  
HETATM   20  C18 UNL     1      -7.582  -0.942   1.912  1.00  0.00           C  
HETATM   21  C19 UNL     1      -7.182   0.520   2.000  1.00  0.00           C  
HETATM   22  C20 UNL     1      -5.807   0.618   1.378  1.00  0.00           C  
HETATM   23  H1  UNL     1       8.595   2.006   0.916  1.00  0.00           H  
HETATM   24  H2  UNL     1       7.620   1.292  -0.448  1.00  0.00           H  
HETATM   25  H3  UNL     1       6.766   1.940   0.979  1.00  0.00           H  
HETATM   26  H4  UNL     1       8.852  -0.163   1.474  1.00  0.00           H  
HETATM   27  H5  UNL     1       7.321   0.077   2.332  1.00  0.00           H  
HETATM   28  H6  UNL     1       7.754  -1.001  -0.507  1.00  0.00           H  
HETATM   29  H7  UNL     1       7.227  -1.971   0.949  1.00  0.00           H  
HETATM   30  H8  UNL     1       5.329  -1.495  -0.513  1.00  0.00           H  
HETATM   31  H9  UNL     1       5.728   0.251  -0.421  1.00  0.00           H  
HETATM   32  H10 UNL     1       5.268   0.161   2.060  1.00  0.00           H  
HETATM   33  H11 UNL     1       4.933  -1.589   1.948  1.00  0.00           H  
HETATM   34  H12 UNL     1       2.906  -0.469   2.069  1.00  0.00           H  
HETATM   35  H13 UNL     1       3.160  -1.243   0.448  1.00  0.00           H  
HETATM   36  H14 UNL     1       3.817   0.811  -0.587  1.00  0.00           H  
HETATM   37  H15 UNL     1       3.893   1.695   1.007  1.00  0.00           H  
HETATM   38  H16 UNL     1       2.242   2.603  -0.319  1.00  0.00           H  
HETATM   39  H17 UNL     1       1.449   1.900   1.071  1.00  0.00           H  
HETATM   40  H18 UNL     1       1.496   0.817  -1.816  1.00  0.00           H  
HETATM   41  H19 UNL     1       0.194   1.670  -0.988  1.00  0.00           H  
HETATM   42  H20 UNL     1       0.019  -0.276   0.654  1.00  0.00           H  
HETATM   43  H21 UNL     1       1.214  -1.169  -0.300  1.00  0.00           H  
HETATM   44  H22 UNL     1      -0.979  -1.872  -0.867  1.00  0.00           H  
HETATM   45  H23 UNL     1      -0.127  -1.179  -2.286  1.00  0.00           H  
HETATM   46  H24 UNL     1      -1.409   0.937  -1.990  1.00  0.00           H  
HETATM   47  H25 UNL     1      -2.294   0.217  -0.583  1.00  0.00           H  
HETATM   48  H26 UNL     1      -2.253  -0.793  -3.468  1.00  0.00           H  
HETATM   49  H27 UNL     1      -3.119  -1.564  -2.106  1.00  0.00           H  
HETATM   50  H28 UNL     1      -4.579  -0.102  -3.435  1.00  0.00           H  
HETATM   51  H29 UNL     1      -3.568   1.310  -3.161  1.00  0.00           H  
HETATM   52  H30 UNL     1      -5.508   1.356  -1.650  1.00  0.00           H  
HETATM   53  H31 UNL     1      -4.005   1.234  -0.667  1.00  0.00           H  
HETATM   54  H32 UNL     1      -5.668  -1.993   1.903  1.00  0.00           H  
HETATM   55  H33 UNL     1      -6.737  -2.365   0.488  1.00  0.00           H  
HETATM   56  H34 UNL     1      -7.799  -1.380   2.897  1.00  0.00           H  
HETATM   57  H35 UNL     1      -8.506  -1.060   1.279  1.00  0.00           H  
HETATM   58  H36 UNL     1      -7.917   1.123   1.462  1.00  0.00           H  
HETATM   59  H37 UNL     1      -7.097   0.859   3.044  1.00  0.00           H  
HETATM   60  H38 UNL     1      -5.012   0.555   2.143  1.00  0.00           H  
HETATM   61  H39 UNL     1      -5.721   1.588   0.854  1.00  0.00           H  
CONECT    1    2   23   24   25
CONECT    2    3   26   27
CONECT    3    4   28   29
CONECT    4    5   30   31
CONECT    5    6   32   33
CONECT    6    7   34   35
CONECT    7    8   36   37
CONECT    8    9   38   39
CONECT    9   10   40   41
CONECT   10   11   42   43
CONECT   11   12   44   45
CONECT   12   13   46   47
CONECT   13   14   48   49
CONECT   14   15   50   51
CONECT   15   16   52   53
CONECT   16   17   17   18
CONECT   18   19   22
CONECT   19   20   54   55
CONECT   20   21   56   57
CONECT   21   22   58   59
CONECT   22   60   61
END

HMDB0032740
     RDKit          3D
N-Hexadecanoylpyrrolidine
 61 61  0  0  0  0  0  0  0  0999 V2000
    7.6937    1.4206    0.6532 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7821    0.0770    1.3214 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1917   -0.9925    0.4362 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7250   -0.6960    0.1434 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9164   -0.6415    1.3975 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4133   -0.3507    1.1038 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2743    0.9436    0.4212 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9860    1.5459    0.1007 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0149    0.8943   -0.7943 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4438   -0.3851   -0.3417 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5944   -0.9367   -1.3171 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7560    0.0083   -1.5048 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7616   -0.6010   -2.4884 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8892    0.3600   -2.6625 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6270    0.6764   -1.4010 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2377   -0.5418   -0.8495 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2839   -1.5882   -1.5225 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7782   -0.5103    0.4630 N   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4275   -1.5961    1.1980 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5821   -0.9423    1.9118 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1824    0.5201    2.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8073    0.6176    1.3776 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5952    2.0055    0.9155 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6204    1.2921   -0.4476 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7664    1.9403    0.9787 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8520   -0.1631    1.4743 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3209    0.0774    2.3325 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7541   -1.0012   -0.5067 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2268   -1.9711    0.9494 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3289   -1.4953   -0.5126 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7277    0.2514   -0.4207 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2681    0.1610    2.0598 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9328   -1.5888    1.9484 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9064   -0.4688    2.0692 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1599   -1.2430    0.4481 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8166    0.8114   -0.5872 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8929    1.6949    1.0067 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2422    2.6026   -0.3189 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4494    1.9003    1.0711 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4962    0.8174   -1.8162 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1939    1.6705   -0.9883 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0190   -0.2760    0.6539 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2137   -1.1690   -0.3003 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9791   -1.8719   -0.8672 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1274   -1.1791   -2.2857 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4087    0.9367   -1.9898 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2938    0.2165   -0.5833 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2527   -0.7934   -3.4680 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1193   -1.5637   -2.1055 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5787   -0.1019   -3.4352 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5680    1.3095   -3.1609 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5075    1.3561   -1.6497 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0051    1.2344   -0.6675 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6680   -1.9935    1.9027 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7374   -2.3650    0.4879 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7994   -1.3799    2.8974 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5060   -1.0599    1.2788 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9166    1.1228    1.4621 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0965    0.8587    3.0438 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0122    0.5551    2.1426 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7209    1.5884    0.8543 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
 16 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 18  1  0
  1 23  1  0
  1 24  1  0
  1 25  1  0
  2 26  1  0
  2 27  1  0
  3 28  1  0
  3 29  1  0
  4 30  1  0
  4 31  1  0
  5 32  1  0
  5 33  1  0
  6 34  1  0
  6 35  1  0
  7 36  1  0
  7 37  1  0
  8 38  1  0
  8 39  1  0
  9 40  1  0
  9 41  1  0
 10 42  1  0
 10 43  1  0
 11 44  1  0
 11 45  1  0
 12 46  1  0
 12 47  1  0
 13 48  1  0
 13 49  1  0
 14 50  1  0
 14 51  1  0
 15 52  1  0
 15 53  1  0
 19 54  1  0
 19 55  1  0
 20 56  1  0
 20 57  1  0
 21 58  1  0
 21 59  1  0
 22 60  1  0
 22 61  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
1-Hexadecanoylpyrrolidine	HMDB
Alkaloid MQ-b2	HMDB
Hexadecanoic acid pyrrolidide	HMDB
Hexadecanoylpyrrolidine	HMDB
N-Palmitoylpyrrolidine	HMDB

Chemical Formula

C₂₀H₃₉NO

Average Molecular Weight

309.5298

Monoisotopic Molecular Weight

309.303164875

IUPAC Name

1-(pyrrolidin-1-yl)hexadecan-1-one

Traditional Name

1-(pyrrolidin-1-yl)hexadecan-1-one

CAS Registry Number

70974-48-0

SMILES

CCCCCCCCCCCCCCCC(=O)N1CCCC1

InChI Identifier

InChI=1S/C20H39NO/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-17-20(22)21-18-15-16-19-21/h2-19H2,1H3

InChI Key

ULDNZNZTSYZQKK-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as n-acylpyrrolidines. These are n-Acylated Pyrrolidine derivatives. Pyrrolidine is a five-membered saturated aliphatic heterocycle with one nitrogen atom and four carbon atoms.

Kingdom

Organic compounds

Super Class

Organoheterocyclic compounds

Class

Pyrrolidines

Sub Class

N-acylpyrrolidines

Direct Parent

N-acylpyrrolidines

Alternative Parents

Substituents

N-acylpyrrolidine
Tertiary carboxylic acid amide
Carboxamide group
Azacycle
Carboxylic acid derivative
Organic nitrogen compound
Organic oxygen compound
Organopnictogen compound
Organic oxide
Hydrocarbon derivative
Organooxygen compound
Organonitrogen compound
Carbonyl group
Aliphatic heteromonocyclic compound

Molecular Framework

Aliphatic heteromonocyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Cellular substructure

Membrane (HMDB: HMDB0032740)
Cell membrane (HMDB: HMDB0032740)

Route of exposure

Enteral

Ingestion (HMDB: HMDB0032740)

Source

Exogenous

Exogenous (HMDB: HMDB0032740)

Food

Food (HMDB: HMDB0032740)

Herb and spice

Spice

Pepper (Spice) (FooDB: FOOD00139)

Vegetable

Leaf vegetable

Green vegetables (FooDB: FOOD00872)

Endogenous

Plant

Plant (HMDB: HMDB0032740)

Process

Not Available

Role

Biological role

Nutrient (HMDB: HMDB0032740)

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	0.0068 mg/L @ 25 °C (est)	The Good Scents Company Information System
LogP	Not Available	Not Available

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
Water Solubility	0.00012 g/L	ALOGPS
logP	6.1	ALOGPS
logP	6.3	ChemAxon
logS	-6.4	ALOGPS
pKa (Strongest Basic)	0.12	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	1	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	20.31 Å²	ChemAxon
Rotatable Bond Count	14	ChemAxon
Refractivity	96.24 m³·mol⁻¹	ChemAxon
Polarizability	41.88 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]+	181.586	31661259
DarkChem	[M-H]-	182.354	31661259
DeepCCS	[M+H]+	184.082	30932474
DeepCCS	[M-H]-	181.192	30932474
DeepCCS	[M-2H]-	216.177	30932474
DeepCCS	[M+Na]+	192.468	30932474
AllCCS	[M+H]+	188.4	32859911
AllCCS	[M+H-H2O]+	185.7	32859911
AllCCS	[M+NH4]+	190.9	32859911
AllCCS	[M+Na]+	191.6	32859911
AllCCS	[M-H]-	188.2	32859911
AllCCS	[M+Na-2H]-	189.3	32859911
AllCCS	[M+HCOO]-	190.6	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.	10.66 minutes	32390414
Predicted by Siyang on May 30, 2022	24.0427 minutes	33406817
Predicted by Siyang using ReTip algorithm on June 8, 2022	1.78 minutes	32390414
AjsUoB = Accucore 150 Amide HILIC with 10mM Ammonium Formate, 0.1% Formic Acid	37.1 seconds	40023050
Fem_Long = Waters ACQUITY UPLC HSS T3 C18 with Water:MeOH and 0.1% Formic Acid	3169.6 seconds	40023050
Fem_Lipids = Ascentis Express C18 with (60:40 water:ACN):(90:10 IPA:ACN) and 10mM NH4COOH + 0.1% Formic Acid	657.7 seconds	40023050
Life_Old = Waters ACQUITY UPLC BEH C18 with Water:(20:80 acetone:ACN) and 0.1% Formic Acid	282.4 seconds	40023050
Life_New = RP Waters ACQUITY UPLC HSS T3 C18 with Water:(30:70 MeOH:ACN) and 0.1% Formic Acid	330.1 seconds	40023050
RIKEN = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	606.1 seconds	40023050
Eawag_XBridgeC18 = XBridge C18 3.5u 2.1x50 mm with Water:MeOH and 0.1% Formic Acid	1024.1 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	974.8 seconds	40023050
HILIC_BDD_2 = Merck SeQuant ZIC-HILIC with ACN(0.1% formic acid):water(16 mM ammonium formate)	129.7 seconds	40023050
UniToyama_Atlantis = RP Waters Atlantis T3 (2.1 x 150 mm, 5 um) with ACN:Water and 0.1% Formic Acid	2174.2 seconds	40023050
BDD_C18 = Hypersil Gold 1.9µm C18 with Water:ACN and 0.1% Formic Acid	603.6 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	2030.4 seconds	40023050
SNU_RIKEN_POS = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	770.7 seconds	40023050
RPMMFDA = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	525.0 seconds	40023050
MTBLS87 = Merck SeQuant ZIC-pHILIC column with ACN:Water and :ammonium carbonate	507.1 seconds	40023050
KI_GIAR_zic_HILIC_pH2_7 = Merck SeQuant ZIC-HILIC with ACN:Water and 0.1% FA	491.5 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	8.0 seconds	40023050

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
N-Hexadecanoylpyrrolidine	CCCCCCCCCCCCCCCC(=O)N1CCCC1	3479.1	Standard polar	33892256
N-Hexadecanoylpyrrolidine	CCCCCCCCCCCCCCCC(=O)N1CCCC1	2524.0	Standard non polar	33892256
N-Hexadecanoylpyrrolidine	CCCCCCCCCCCCCCCC(=O)N1CCCC1	2564.3	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 - N-Hexadecanoylpyrrolidine GC-MS (Non-derivatized) - 70eV, Positive	splash10-0002-9440000000-e1647a464e82095251cc	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - N-Hexadecanoylpyrrolidine 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 - N-Hexadecanoylpyrrolidine 10V, Positive-QTOF	splash10-03di-4129000000-7e8e953d642307386cce	2015-04-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - N-Hexadecanoylpyrrolidine 20V, Positive-QTOF	splash10-0229-9422000000-97212f01e56c00343bc6	2015-04-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - N-Hexadecanoylpyrrolidine 40V, Positive-QTOF	splash10-0596-9400000000-c259c507f1984097b5ca	2015-04-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - N-Hexadecanoylpyrrolidine 10V, Negative-QTOF	splash10-0a4i-0009000000-8aff9701cc94cdb32c8d	2015-04-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - N-Hexadecanoylpyrrolidine 20V, Negative-QTOF	splash10-0ab9-9157000000-acda20e3ed455211b16e	2015-04-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - N-Hexadecanoylpyrrolidine 40V, Negative-QTOF	splash10-00di-9010000000-e9d1965ed982955d0a75	2015-04-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - N-Hexadecanoylpyrrolidine 10V, Positive-QTOF	splash10-03di-6009000000-cf4b8e4ead7b344f713f	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - N-Hexadecanoylpyrrolidine 20V, Positive-QTOF	splash10-00di-9000000000-2e1eaf4feee0b790fb06	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - N-Hexadecanoylpyrrolidine 40V, Positive-QTOF	splash10-00di-9000000000-e1a52b4a67dc55fd3618	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - N-Hexadecanoylpyrrolidine 10V, Negative-QTOF	splash10-0a4i-0009000000-ece7c81e9b3e46f7f16f	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - N-Hexadecanoylpyrrolidine 20V, Negative-QTOF	splash10-0a4i-1019000000-83f1fbd3f634c9783b74	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - N-Hexadecanoylpyrrolidine 40V, Negative-QTOF	splash10-01bc-9151000000-3e30cfed20bf9f64a125	2021-09-24	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

FDB010702

KNApSAcK ID

C00031853

Chemspider ID

216397

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

247220

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

rw1831201

References

Synthesis Reference

Not Available

Material Safety Data Sheet (MSDS)

Not Available

General References

(). Yannai, Shmuel. (2004) Dictionary of food compounds with CD-ROM: Additives, flavors, and ingredients. Boca Raton: Chapman & Hall/CRC.. .

Showing metabocard for N-Hexadecanoylpyrrolidine (HMDB0032740)

MOL for HMDB0032740 (N-Hexadecanoylpyrrolidine)

3D MOL for HMDB0032740 (N-Hexadecanoylpyrrolidine)

3D SDF for HMDB0032740 (N-Hexadecanoylpyrrolidine)

3D-SDF for HMDB0032740 (N-Hexadecanoylpyrrolidine)

PDB for HMDB0032740 (N-Hexadecanoylpyrrolidine)

3D PDB for HMDB0032740 (N-Hexadecanoylpyrrolidine)

SMILES for HMDB0032740 (N-Hexadecanoylpyrrolidine)

INCHI for HMDB0032740 (N-Hexadecanoylpyrrolidine)

Structure for HMDB0032740 (N-Hexadecanoylpyrrolidine)

3D Structure for HMDB0032740 (N-Hexadecanoylpyrrolidine)

Predicted Collision Cross Sections

Predicted Retention Times

Underivatized

Predicted Kovats Retention Indices

Underivatized

GC-MS Spectra

MS/MS Spectra