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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-12 01:28:54 UTC

Update Date

2022-03-07 02:56:24 UTC

HMDB ID

HMDB0039937

Secondary Accession Numbers

HMDB39937

Metabolite Identification

Common Name

Pipercitine

Description

Pipercitine belongs to the class of organic compounds known as n-acylpiperidines. N-acylpiperidines are compounds containing an N-acyethanolamine moiety, which is characterized by an acyl group is linked to the nitrogen atom of a piperidine. Pipercitine has been detected, but not quantified in, herbs and spices. This could make pipercitine a potential biomarker for the consumption of these foods. Based on a literature review very few articles have been published on Pipercitine.

Structure

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

HMDB0039937
     RDKit          3D
Pipercitine
 68 68  0  0  0  0  0  0  0  0999 V2000
    6.1837    0.2270    3.6912 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5920   -0.3168    2.3267 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1831    0.8490    1.5769 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6287    0.3966    0.2211 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4589   -0.1622   -0.5544 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4155    0.8808   -0.7023 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1876    0.4121   -1.5309 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5470   -0.7339   -0.8639 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4115   -1.4441   -1.4420 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1268   -0.7868   -1.7828 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1458    0.1854   -2.8739 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0378    0.9847   -3.1898 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2906    0.3206   -3.5283 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9555   -0.4170   -2.4267 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2356    0.6114   -1.3068 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9098   -0.1876   -0.2376 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1506    0.1044    0.1867 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7758   -0.6872    1.2220 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1369   -1.6467    1.7172 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0797   -0.3780    1.6604 N   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7949    0.7084    1.0751 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2756    0.6642    1.2238 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7096    0.1178    2.5391 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1519   -1.2941    2.6390 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6545   -1.1701    2.7081 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9071   -0.6116    4.3313 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3899    0.9609    3.5270 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0792    0.7945    4.0688 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3173   -1.1250    2.5015 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7300   -0.7327    1.7881 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4694    1.6790    1.4734 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0993    1.2203    2.1217 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0138    1.3273   -0.2965 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4592   -0.3457    0.2700 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1482   -1.1186   -0.1125 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7785   -0.4345   -1.6047 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9833    1.2529    0.2516 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8221    1.7566   -1.2444 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5533    1.3607   -1.4688 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4438    0.2804   -2.5750 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3794   -1.5279   -0.7620 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3917   -0.4774    0.2345 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7676   -2.0595   -2.3511 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1188   -2.3113   -0.7403 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5121   -1.7016   -2.1863 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5471   -0.4876   -0.8841 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0071    0.8948   -2.7979 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3363   -0.4429   -3.8308 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2535    1.5892   -4.1432 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1914    1.8348   -2.4392 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0483    1.0518   -3.9775 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1488   -0.4021   -4.4137 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0060   -0.7646   -2.7715 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4657   -1.2407   -1.9410 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9342    1.3726   -1.7006 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3199    1.0833   -0.9531 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4332   -1.0290    0.2381 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6303    0.9315   -0.2683 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5763    0.6409   -0.0429 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3715    1.7039    1.3883 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6606    1.6882    1.0213 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7324    0.0301    0.4158 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2863    0.7143    3.3785 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.8076    0.0818    2.6133 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4900   -1.8423    1.7370 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5623   -1.8339    3.5048 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3022   -0.8694    3.7168 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2627   -2.2199    2.5756 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
 18 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  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
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 13 51  1  0
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 21 59  1  0
 21 60  1  0
 22 61  1  0
 22 62  1  0
 23 63  1  0
 23 64  1  0
 24 65  1  0
 24 66  1  0
 25 67  1  0
 25 68  1  0
M  END


  Mrv0541 05061311312D          

 25 25  0  0  0  0            999 V2000
    5.7158   10.7250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302   11.1375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    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
   20.0052    9.9000    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
   20.0052   10.7250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.2907    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
   19.2907   11.1375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.5762    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
   18.5762   10.7250    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   17.8618   11.9625    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
 15 14  1  0  0  0  0
 17 15  1  0  0  0  0
 18 16  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  1  0  0  0  0
 23 20  1  0  0  0  0
 24 21  1  0  0  0  0
 24 22  1  0  0  0  0
 24 23  1  0  0  0  0
 25 23  2  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0039937

> <DATABASE_NAME>
hmdb

> <SMILES>
CCCCCCCCCCCCCCC\C=C\C(=O)N1CCCCC1

> <INCHI_IDENTIFIER>
InChI=1S/C23H43NO/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-17-20-23(25)24-21-18-16-19-22-24/h17,20H,2-16,18-19,21-22H2,1H3/b20-17+

> <INCHI_KEY>
PPSREOHNKFETQU-LVZFUZTISA-N

> <FORMULA>
C23H43NO

> <MOLECULAR_WEIGHT>
349.5936

> <EXACT_MASS>
349.334465003

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_AVERAGE_POLARIZABILITY>
47.59485911366057

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2E)-1-(piperidin-1-yl)octadec-2-en-1-one

> <ALOGPS_LOGP>
8.19

> <JCHEM_LOGP>
7.634319246666668

> <ALOGPS_LOGS>
-7.06

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
2.4718731884438396

> <JCHEM_POLAR_SURFACE_AREA>
20.310000000000002

> <JCHEM_REFRACTIVITY>
111.13649999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
15

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
3.05e-05 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2E)-1-(piperidin-1-yl)octadec-2-en-1-one

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0039937
     RDKit          3D
Pipercitine
 68 68  0  0  0  0  0  0  0  0999 V2000
    6.1837    0.2270    3.6912 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5920   -0.3168    2.3267 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1831    0.8490    1.5769 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6287    0.3966    0.2211 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4589   -0.1622   -0.5544 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4155    0.8808   -0.7023 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1876    0.4121   -1.5309 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5470   -0.7339   -0.8639 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4115   -1.4441   -1.4420 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1268   -0.7868   -1.7828 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1458    0.1854   -2.8739 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0378    0.9847   -3.1898 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2906    0.3206   -3.5283 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9555   -0.4170   -2.4267 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2356    0.6114   -1.3068 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9098   -0.1876   -0.2376 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1506    0.1044    0.1867 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7758   -0.6872    1.2220 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1369   -1.6467    1.7172 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0797   -0.3780    1.6604 N   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7949    0.7084    1.0751 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2756    0.6642    1.2238 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7096    0.1178    2.5391 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1519   -1.2941    2.6390 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6545   -1.1701    2.7081 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9071   -0.6116    4.3313 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3899    0.9609    3.5270 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0792    0.7945    4.0688 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3173   -1.1250    2.5015 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7300   -0.7327    1.7881 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4694    1.6790    1.4734 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0993    1.2203    2.1217 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0138    1.3273   -0.2965 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4592   -0.3457    0.2700 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1482   -1.1186   -0.1125 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7785   -0.4345   -1.6047 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9833    1.2529    0.2516 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8221    1.7566   -1.2444 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5533    1.3607   -1.4688 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4438    0.2804   -2.5750 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3794   -1.5279   -0.7620 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3917   -0.4774    0.2345 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7676   -2.0595   -2.3511 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1188   -2.3113   -0.7403 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5121   -1.7016   -2.1863 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5471   -0.4876   -0.8841 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0071    0.8948   -2.7979 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3363   -0.4429   -3.8308 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2535    1.5892   -4.1432 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1914    1.8348   -2.4392 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0483    1.0518   -3.9775 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1488   -0.4021   -4.4137 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0060   -0.7646   -2.7715 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4657   -1.2407   -1.9410 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9342    1.3726   -1.7006 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3199    1.0833   -0.9531 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4332   -1.0290    0.2381 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6303    0.9315   -0.2683 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5763    0.6409   -0.0429 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3715    1.7039    1.3883 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6606    1.6882    1.0213 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7324    0.0301    0.4158 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2863    0.7143    3.3785 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.8076    0.0818    2.6133 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4900   -1.8423    1.7370 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5623   -1.8339    3.5048 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3022   -0.8694    3.7168 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2627   -2.2199    2.5756 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
 18 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  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
 17 58  1  0
 21 59  1  0
 21 60  1  0
 22 61  1  0
 22 62  1  0
 23 63  1  0
 23 64  1  0
 24 65  1  0
 24 66  1  0
 25 67  1  0
 25 68  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      10.669  20.020   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      12.003  20.790   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      13.337  20.020   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      14.671  20.790   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      16.004  20.020   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      17.338  20.790   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      18.672  20.020   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      20.005  20.790   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      21.339  20.020   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      22.673  20.790   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      24.006  20.020   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      25.340  20.790   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      26.674  20.020   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      28.007  20.790   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      29.341  20.020   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      37.343  18.480   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      30.675  20.790   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      37.343  20.020   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      36.009  17.710   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      32.008  20.020   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      36.009  20.790   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      34.676  18.480   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      33.342  20.790   0.000  0.00  0.00           C+0
HETATM   24  N   UNK     0      34.676  20.020   0.000  0.00  0.00           N+0
HETATM   25  O   UNK     0      33.342  22.330   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   15                                                       
CONECT   15   14   17                                                       
CONECT   16   18   19                                                       
CONECT   17   15   20                                                       
CONECT   18   16   21                                                       
CONECT   19   16   22                                                       
CONECT   20   17   23                                                       
CONECT   21   18   24                                                       
CONECT   22   19   24                                                       
CONECT   23   20   24   25                                                  
CONECT   24   21   22   23                                                  
CONECT   25   23                                                            
MASTER        0    0    0    0    0    0    0    0   25    0   50    0
END

COMPND    HMDB0039937
HETATM    1  C1  UNL     1       6.184   0.227   3.691  1.00  0.00           C  
HETATM    2  C2  UNL     1       6.592  -0.317   2.327  1.00  0.00           C  
HETATM    3  C3  UNL     1       7.183   0.849   1.577  1.00  0.00           C  
HETATM    4  C4  UNL     1       7.629   0.397   0.221  1.00  0.00           C  
HETATM    5  C5  UNL     1       6.459  -0.162  -0.554  1.00  0.00           C  
HETATM    6  C6  UNL     1       5.416   0.881  -0.702  1.00  0.00           C  
HETATM    7  C7  UNL     1       4.188   0.412  -1.531  1.00  0.00           C  
HETATM    8  C8  UNL     1       3.547  -0.734  -0.864  1.00  0.00           C  
HETATM    9  C9  UNL     1       2.411  -1.444  -1.442  1.00  0.00           C  
HETATM   10  C10 UNL     1       1.127  -0.787  -1.783  1.00  0.00           C  
HETATM   11  C11 UNL     1       1.146   0.185  -2.874  1.00  0.00           C  
HETATM   12  C12 UNL     1      -0.038   0.985  -3.190  1.00  0.00           C  
HETATM   13  C13 UNL     1      -1.291   0.321  -3.528  1.00  0.00           C  
HETATM   14  C14 UNL     1      -1.956  -0.417  -2.427  1.00  0.00           C  
HETATM   15  C15 UNL     1      -2.236   0.611  -1.307  1.00  0.00           C  
HETATM   16  C16 UNL     1      -2.910  -0.188  -0.238  1.00  0.00           C  
HETATM   17  C17 UNL     1      -4.151   0.104   0.187  1.00  0.00           C  
HETATM   18  C18 UNL     1      -4.776  -0.687   1.222  1.00  0.00           C  
HETATM   19  O1  UNL     1      -4.137  -1.647   1.717  1.00  0.00           O  
HETATM   20  N1  UNL     1      -6.080  -0.378   1.660  1.00  0.00           N  
HETATM   21  C19 UNL     1      -6.795   0.708   1.075  1.00  0.00           C  
HETATM   22  C20 UNL     1      -8.276   0.664   1.224  1.00  0.00           C  
HETATM   23  C21 UNL     1      -8.710   0.118   2.539  1.00  0.00           C  
HETATM   24  C22 UNL     1      -8.152  -1.294   2.639  1.00  0.00           C  
HETATM   25  C23 UNL     1      -6.655  -1.170   2.708  1.00  0.00           C  
HETATM   26  H1  UNL     1       5.907  -0.612   4.331  1.00  0.00           H  
HETATM   27  H2  UNL     1       5.390   0.961   3.527  1.00  0.00           H  
HETATM   28  H3  UNL     1       7.079   0.794   4.069  1.00  0.00           H  
HETATM   29  H4  UNL     1       7.317  -1.125   2.502  1.00  0.00           H  
HETATM   30  H5  UNL     1       5.730  -0.733   1.788  1.00  0.00           H  
HETATM   31  H6  UNL     1       6.469   1.679   1.473  1.00  0.00           H  
HETATM   32  H7  UNL     1       8.099   1.220   2.122  1.00  0.00           H  
HETATM   33  H8  UNL     1       8.014   1.327  -0.296  1.00  0.00           H  
HETATM   34  H9  UNL     1       8.459  -0.346   0.270  1.00  0.00           H  
HETATM   35  H10 UNL     1       6.148  -1.119  -0.112  1.00  0.00           H  
HETATM   36  H11 UNL     1       6.778  -0.435  -1.605  1.00  0.00           H  
HETATM   37  H12 UNL     1       4.983   1.253   0.252  1.00  0.00           H  
HETATM   38  H13 UNL     1       5.822   1.757  -1.244  1.00  0.00           H  
HETATM   39  H14 UNL     1       3.553   1.361  -1.469  1.00  0.00           H  
HETATM   40  H15 UNL     1       4.444   0.280  -2.575  1.00  0.00           H  
HETATM   41  H16 UNL     1       4.379  -1.528  -0.762  1.00  0.00           H  
HETATM   42  H17 UNL     1       3.392  -0.477   0.235  1.00  0.00           H  
HETATM   43  H18 UNL     1       2.768  -2.059  -2.351  1.00  0.00           H  
HETATM   44  H19 UNL     1       2.119  -2.311  -0.740  1.00  0.00           H  
HETATM   45  H20 UNL     1       0.512  -1.702  -2.186  1.00  0.00           H  
HETATM   46  H21 UNL     1       0.547  -0.488  -0.884  1.00  0.00           H  
HETATM   47  H22 UNL     1       2.007   0.895  -2.798  1.00  0.00           H  
HETATM   48  H23 UNL     1       1.336  -0.443  -3.831  1.00  0.00           H  
HETATM   49  H24 UNL     1       0.253   1.589  -4.143  1.00  0.00           H  
HETATM   50  H25 UNL     1      -0.191   1.835  -2.439  1.00  0.00           H  
HETATM   51  H26 UNL     1      -2.048   1.052  -3.977  1.00  0.00           H  
HETATM   52  H27 UNL     1      -1.149  -0.402  -4.414  1.00  0.00           H  
HETATM   53  H28 UNL     1      -3.006  -0.765  -2.772  1.00  0.00           H  
HETATM   54  H29 UNL     1      -1.466  -1.241  -1.941  1.00  0.00           H  
HETATM   55  H30 UNL     1      -2.934   1.373  -1.701  1.00  0.00           H  
HETATM   56  H31 UNL     1      -1.320   1.083  -0.953  1.00  0.00           H  
HETATM   57  H32 UNL     1      -2.433  -1.029   0.238  1.00  0.00           H  
HETATM   58  H33 UNL     1      -4.630   0.932  -0.268  1.00  0.00           H  
HETATM   59  H34 UNL     1      -6.576   0.641  -0.043  1.00  0.00           H  
HETATM   60  H35 UNL     1      -6.371   1.704   1.388  1.00  0.00           H  
HETATM   61  H36 UNL     1      -8.661   1.688   1.021  1.00  0.00           H  
HETATM   62  H37 UNL     1      -8.732   0.030   0.416  1.00  0.00           H  
HETATM   63  H38 UNL     1      -8.286   0.714   3.379  1.00  0.00           H  
HETATM   64  H39 UNL     1      -9.808   0.082   2.613  1.00  0.00           H  
HETATM   65  H40 UNL     1      -8.490  -1.842   1.737  1.00  0.00           H  
HETATM   66  H41 UNL     1      -8.562  -1.834   3.505  1.00  0.00           H  
HETATM   67  H42 UNL     1      -6.302  -0.869   3.717  1.00  0.00           H  
HETATM   68  H43 UNL     1      -6.263  -2.220   2.576  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   17   57
CONECT   17   18   58
CONECT   18   19   19   20
CONECT   20   21   25
CONECT   21   22   59   60
CONECT   22   23   61   62
CONECT   23   24   63   64
CONECT   24   25   65   66
CONECT   25   67   68
END

HMDB0039937
     RDKit          3D
Pipercitine
 68 68  0  0  0  0  0  0  0  0999 V2000
    6.1837    0.2270    3.6912 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5920   -0.3168    2.3267 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1831    0.8490    1.5769 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6287    0.3966    0.2211 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4589   -0.1622   -0.5544 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4155    0.8808   -0.7023 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1876    0.4121   -1.5309 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5470   -0.7339   -0.8639 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4115   -1.4441   -1.4420 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1268   -0.7868   -1.7828 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1458    0.1854   -2.8739 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0378    0.9847   -3.1898 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2906    0.3206   -3.5283 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9555   -0.4170   -2.4267 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2356    0.6114   -1.3068 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9098   -0.1876   -0.2376 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1506    0.1044    0.1867 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7758   -0.6872    1.2220 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1369   -1.6467    1.7172 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0797   -0.3780    1.6604 N   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7949    0.7084    1.0751 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2756    0.6642    1.2238 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7096    0.1178    2.5391 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1519   -1.2941    2.6390 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6545   -1.1701    2.7081 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9071   -0.6116    4.3313 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3899    0.9609    3.5270 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0792    0.7945    4.0688 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3173   -1.1250    2.5015 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7300   -0.7327    1.7881 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4694    1.6790    1.4734 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0993    1.2203    2.1217 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0138    1.3273   -0.2965 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4592   -0.3457    0.2700 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1482   -1.1186   -0.1125 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7785   -0.4345   -1.6047 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9833    1.2529    0.2516 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8221    1.7566   -1.2444 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5533    1.3607   -1.4688 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4438    0.2804   -2.5750 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3794   -1.5279   -0.7620 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3917   -0.4774    0.2345 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7676   -2.0595   -2.3511 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1188   -2.3113   -0.7403 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5121   -1.7016   -2.1863 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5471   -0.4876   -0.8841 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0071    0.8948   -2.7979 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3363   -0.4429   -3.8308 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2535    1.5892   -4.1432 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1914    1.8348   -2.4392 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0483    1.0518   -3.9775 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1488   -0.4021   -4.4137 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0060   -0.7646   -2.7715 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4657   -1.2407   -1.9410 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9342    1.3726   -1.7006 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3199    1.0833   -0.9531 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4332   -1.0290    0.2381 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6303    0.9315   -0.2683 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5763    0.6409   -0.0429 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3715    1.7039    1.3883 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6606    1.6882    1.0213 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7324    0.0301    0.4158 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2863    0.7143    3.3785 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.8076    0.0818    2.6133 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4900   -1.8423    1.7370 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5623   -1.8339    3.5048 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3022   -0.8694    3.7168 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2627   -2.2199    2.5756 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
 18 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  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
 17 58  1  0
 21 59  1  0
 21 60  1  0
 22 61  1  0
 22 62  1  0
 23 63  1  0
 23 64  1  0
 24 65  1  0
 24 66  1  0
 25 67  1  0
 25 68  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
1-(1-oxo-2-Octadecenyl)piperidine, 9ci	HMDB
N-(2-Octadecenoyl)piperidine	HMDB

Chemical Formula

C₂₃H₄₃NO

Average Molecular Weight

349.5936

Monoisotopic Molecular Weight

349.334465003

IUPAC Name

(2E)-1-(piperidin-1-yl)octadec-2-en-1-one

Traditional Name

(2E)-1-(piperidin-1-yl)octadec-2-en-1-one

CAS Registry Number

Not Available

SMILES

CCCCCCCCCCCCCCC\C=C\C(=O)N1CCCCC1

InChI Identifier

InChI=1S/C23H43NO/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-17-20-23(25)24-21-18-16-19-22-24/h17,20H,2-16,18-19,21-22H2,1H3/b20-17+

InChI Key

PPSREOHNKFETQU-LVZFUZTISA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as n-acylpiperidines. N-acylpiperidines are compounds containing an N-acyethanolamine moiety, which is characterized by an acyl group is linked to the nitrogen atom of a piperidine.

Kingdom

Organic compounds

Super Class

Organoheterocyclic compounds

Class

Piperidines

Sub Class

N-acylpiperidines

Direct Parent

N-acylpiperidines

Alternative Parents

Substituents

N-acyl-piperidine
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: HMDB0039937)
Cell membrane (HMDB: HMDB0039937)

Route of exposure

Enteral

Ingestion (HMDB: HMDB0039937)

Source

Exogenous

Exogenous (HMDB: HMDB0039937)

Food

Food (HMDB: HMDB0039937)

Herb and spice

Herbs and Spices (FooDB: FOOD00866)

Endogenous

Plant

Plant (HMDB: HMDB0039937)

Process

Not Available

Role

Biological role

Nutrient (HMDB: HMDB0039937)

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
Water Solubility	3.0e-05 g/L	ALOGPS
logP	8.19	ALOGPS
logP	7.63	ChemAxon
logS	-7.1	ALOGPS
pKa (Strongest Basic)	2.47	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	15	ChemAxon
Refractivity	111.14 m³·mol⁻¹	ChemAxon
Polarizability	47.59 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]+	193.806	31661259
DarkChem	[M-H]-	195.192	31661259
DeepCCS	[M+H]+	197.459	30932474
DeepCCS	[M-H]-	194.909	30932474
DeepCCS	[M-2H]-	228.111	30932474
DeepCCS	[M+Na]+	203.802	30932474
AllCCS	[M+H]+	200.2	32859911
AllCCS	[M+H-H2O]+	197.8	32859911
AllCCS	[M+NH4]+	202.5	32859911
AllCCS	[M+Na]+	203.1	32859911
AllCCS	[M-H]-	196.8	32859911
AllCCS	[M+Na-2H]-	198.5	32859911
AllCCS	[M+HCOO]-	200.5	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.	9.64 minutes	32390414
Predicted by Siyang on May 30, 2022	28.436 minutes	33406817
Predicted by Siyang using ReTip algorithm on June 8, 2022	1.26 minutes	32390414
AjsUoB = Accucore 150 Amide HILIC with 10mM Ammonium Formate, 0.1% Formic Acid	42.0 seconds	40023050
Fem_Long = Waters ACQUITY UPLC HSS T3 C18 with Water:MeOH and 0.1% Formic Acid	3556.4 seconds	40023050
Fem_Lipids = Ascentis Express C18 with (60:40 water:ACN):(90:10 IPA:ACN) and 10mM NH4COOH + 0.1% Formic Acid	784.5 seconds	40023050
Life_Old = Waters ACQUITY UPLC BEH C18 with Water:(20:80 acetone:ACN) and 0.1% Formic Acid	320.3 seconds	40023050
Life_New = RP Waters ACQUITY UPLC HSS T3 C18 with Water:(30:70 MeOH:ACN) and 0.1% Formic Acid	406.9 seconds	40023050
RIKEN = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	696.2 seconds	40023050
Eawag_XBridgeC18 = XBridge C18 3.5u 2.1x50 mm with Water:MeOH and 0.1% Formic Acid	1228.9 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	1107.4 seconds	40023050
HILIC_BDD_2 = Merck SeQuant ZIC-HILIC with ACN(0.1% formic acid):water(16 mM ammonium formate)	114.5 seconds	40023050
UniToyama_Atlantis = RP Waters Atlantis T3 (2.1 x 150 mm, 5 um) with ACN:Water and 0.1% Formic Acid	2592.9 seconds	40023050
BDD_C18 = Hypersil Gold 1.9µm C18 with Water:ACN and 0.1% Formic Acid	699.5 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	2312.9 seconds	40023050
SNU_RIKEN_POS = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	936.7 seconds	40023050
RPMMFDA = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	599.3 seconds	40023050
MTBLS87 = Merck SeQuant ZIC-pHILIC column with ACN:Water and :ammonium carbonate	621.1 seconds	40023050
KI_GIAR_zic_HILIC_pH2_7 = Merck SeQuant ZIC-HILIC with ACN:Water and 0.1% FA	666.7 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
Pipercitine	CCCCCCCCCCCCCCC\C=C\C(=O)N1CCCCC1	3545.1	Standard polar	33892256
Pipercitine	CCCCCCCCCCCCCCC\C=C\C(=O)N1CCCCC1	2663.1	Standard non polar	33892256
Pipercitine	CCCCCCCCCCCCCCC\C=C\C(=O)N1CCCCC1	2937.5	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 - Pipercitine GC-MS (Non-derivatized) - 70eV, Positive	splash10-06di-5971000000-1577abe378fdb6ce97f9	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Pipercitine GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Pipercitine 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 - Pipercitine 10V, Positive-QTOF	splash10-0udi-3119000000-7923529b5d07eadd0028	2016-06-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Pipercitine 20V, Positive-QTOF	splash10-000i-9462000000-4cb752a590504efb04da	2016-06-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Pipercitine 40V, Positive-QTOF	splash10-000i-9320000000-120dc2b650ecb62b6ec3	2016-06-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Pipercitine 10V, Negative-QTOF	splash10-0002-0009000000-58561e603806850a24a2	2016-08-04	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Pipercitine 20V, Negative-QTOF	splash10-001j-7269000000-5a2cad0c7d7f519867b8	2016-08-04	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Pipercitine 40V, Negative-QTOF	splash10-001i-9030000000-d61118bdba541f94f3a4	2016-08-04	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Pipercitine 10V, Positive-QTOF	splash10-0udi-6029000000-bf787e839c6a9c1be056	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Pipercitine 20V, Positive-QTOF	splash10-000i-9001000000-da2d555d92a1c0416d87	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Pipercitine 40V, Positive-QTOF	splash10-001i-9000000000-4a9b732626d484ef7163	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Pipercitine 10V, Negative-QTOF	splash10-0002-0009000000-7d21b9bc208ac7d2053d	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Pipercitine 20V, Negative-QTOF	splash10-0002-0219000000-28999ae23ab3821ecfe2	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Pipercitine 40V, Negative-QTOF	splash10-001i-9253000000-ba4f096ca982c9078335	2021-09-23	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

FDB019599

KNApSAcK ID

Not Available

Chemspider ID

10235300

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

12575258

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

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

Showing metabocard for Pipercitine (HMDB0039937)

MOL for HMDB0039937 (Pipercitine)

3D MOL for HMDB0039937 (Pipercitine)

3D SDF for HMDB0039937 (Pipercitine)

3D-SDF for HMDB0039937 (Pipercitine)

PDB for HMDB0039937 (Pipercitine)

3D PDB for HMDB0039937 (Pipercitine)

SMILES for HMDB0039937 (Pipercitine)

INCHI for HMDB0039937 (Pipercitine)

Structure for HMDB0039937 (Pipercitine)

3D Structure for HMDB0039937 (Pipercitine)

Predicted Collision Cross Sections

Predicted Retention Times

Underivatized

Predicted Kovats Retention Indices

Underivatized

GC-MS Spectra

MS/MS Spectra