Jump To Section:

Identification Taxonomy Ontology Physical properties Spectra Biological properties Concentrations Links References XML

Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-12 01:16:38 UTC

Update Date

2022-03-07 02:56:19 UTC

HMDB ID

HMDB0039738

Secondary Accession Numbers

HMDB39738

Metabolite Identification

Common Name

Pipereicosalidine

Description

Pipereicosalidine 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. Based on a literature review very few articles have been published on Pipereicosalidine.

Structure

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


  Mrv0541 05061311222D          

 27 27  0  0  0  0            999 V2000
    3.5724   11.9625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   11.1375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   10.7250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    9.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013    9.4875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158    9.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302    9.4875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447    9.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592    9.4875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5737    9.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2881    9.4875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0026    9.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7171    9.4875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4315    9.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1460    9.4875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8605    9.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5749    9.4875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.8618    8.6625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2894    9.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.8618    9.4875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.1473    8.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.0039    9.4875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.1473    9.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.4328    8.6625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7184    9.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.4328    9.4875    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   15.7184   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  2  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
 16 15  1  0  0  0  0
 17 16  2  0  0  0  0
 19 17  1  0  0  0  0
 20 18  1  0  0  0  0
 21 18  1  0  0  0  0
 22 19  2  0  0  0  0
 23 20  1  0  0  0  0
 24 21  1  0  0  0  0
 25 22  1  0  0  0  0
 26 23  1  0  0  0  0
 26 24  1  0  0  0  0
 26 25  1  0  0  0  0
 27 25  2  0  0  0  0
M  END

HMDB0039738
     RDKit          3D
Pipereicosalidine
 70 70  0  0  0  0  0  0  0  0999 V2000
  -10.0639    0.3436   -2.9166 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.5040    0.6263   -1.5575 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9454   -0.6833   -0.9632 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4185   -0.3263    0.3580 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1678   -0.4790    0.7349 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1571   -1.0463   -0.1813 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0255   -0.0647   -0.4525 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3161    0.3117    0.8224 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1947    1.2903    0.5859 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1906    0.6789   -0.3458 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6268   -0.5876    0.2430 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9426   -0.3623    1.5607 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2042    0.6156    1.3719 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8964    0.8515    2.6785 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0521    1.7755    2.6457 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2446    1.3714    1.9162 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4835    0.2388    1.3225 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7774   -0.0006    0.6100 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9845   -1.1443    0.0266 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1571   -1.5193   -0.6864 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0705   -2.7575   -1.1665 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.3522   -0.8836   -0.9846 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.3527   -1.6511   -1.7690 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6712   -1.6157   -1.0464 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1060   -0.2027   -0.8932 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0745    0.8393   -1.0802 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6760    0.4472   -0.5917 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.7944   -0.6847   -3.2296 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.7204    1.1102   -3.6188 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.1863    0.4463   -2.8757 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6516    1.3260   -1.6563 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.2471    1.0742   -0.8667 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.8391   -1.3481   -0.9084 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2563   -1.0605   -1.7002 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0861    0.1106    1.1374 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8544   -0.1766    1.7701 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5252   -1.5639   -1.0542 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6423   -1.8635    0.4347 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2980   -0.6589   -1.0770 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3582    0.8586   -0.9370 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9049   -0.5870    1.3617 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0454    0.7356    1.5650 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6671    2.1756    0.0659 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7490    1.6441    1.5243 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3679    1.4108   -0.5895 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6223    0.4285   -1.3351 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8216   -0.9620   -0.4586 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3980   -1.3569    0.2619 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6300   -0.0321    2.3543 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4929   -1.3258    1.8726 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8738    0.2223    0.6126 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2102    1.6243    1.0722 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1817    1.1272    3.4888 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2905   -0.1605    3.0031 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3217    2.0356    3.7182 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6739    2.7750    2.2626 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0653    2.1217    1.8514 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7766   -0.5528    1.3577 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4787    0.7795    0.6123 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1673   -1.9130    0.0861 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4461   -1.2431   -2.7930 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0229   -2.7033   -1.8126 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5063   -2.0447   -0.0151 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.4094   -2.2584   -1.5684 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.6497   -0.1179    0.0752 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.9214   -0.0340   -1.6619 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9665    1.0731   -2.1600 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4116    1.7719   -0.5833 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7107    0.5860    0.4965 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9449    1.1447   -1.0313 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  2  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  2  0
 20 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 22  1  0
  1 28  1  0
  1 29  1  0
  1 30  1  0
  2 31  1  0
  2 32  1  0
  3 33  1  0
  3 34  1  0
  4 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
 18 59  1  0
 19 60  1  0
 23 61  1  0
 23 62  1  0
 24 63  1  0
 24 64  1  0
 25 65  1  0
 25 66  1  0
 26 67  1  0
 26 68  1  0
 27 69  1  0
 27 70  1  0
M  END


  Mrv0541 05061311222D          

 27 27  0  0  0  0            999 V2000
    3.5724   11.9625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   11.1375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   10.7250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    9.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013    9.4875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158    9.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302    9.4875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447    9.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592    9.4875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5737    9.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2881    9.4875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0026    9.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7171    9.4875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4315    9.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1460    9.4875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8605    9.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5749    9.4875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.8618    8.6625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2894    9.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.8618    9.4875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.1473    8.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.0039    9.4875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.1473    9.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.4328    8.6625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7184    9.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.4328    9.4875    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   15.7184   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  2  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
 16 15  1  0  0  0  0
 17 16  2  0  0  0  0
 19 17  1  0  0  0  0
 20 18  1  0  0  0  0
 21 18  1  0  0  0  0
 22 19  2  0  0  0  0
 23 20  1  0  0  0  0
 24 21  1  0  0  0  0
 25 22  1  0  0  0  0
 26 23  1  0  0  0  0
 26 24  1  0  0  0  0
 26 25  1  0  0  0  0
 27 25  2  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0039738

> <DATABASE_NAME>
hmdb

> <SMILES>
CCC\C=C/CCCCCCCCCC\C=C\C=C\C(=O)N1CCCCC1

> <INCHI_IDENTIFIER>
InChI=1S/C25H43NO/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-19-22-25(27)26-23-20-18-21-24-26/h4-5,16-17,19,22H,2-3,6-15,18,20-21,23-24H2,1H3/b5-4-,17-16+,22-19+

> <INCHI_KEY>
MKEWSYYOWWKTAK-AEPHKGLBSA-N

> <FORMULA>
C25H43NO

> <MOLECULAR_WEIGHT>
373.615

> <EXACT_MASS>
373.334465003

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_AVERAGE_POLARIZABILITY>
49.861436209166676

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2E,4E,16Z)-1-(piperidin-1-yl)icosa-2,4,16-trien-1-one

> <ALOGPS_LOGP>
8.11

> <JCHEM_LOGP>
7.799613263333335

> <ALOGPS_LOGS>
-7.29

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
2.370277569198559

> <JCHEM_POLAR_SURFACE_AREA>
20.310000000000002

> <JCHEM_REFRACTIVITY>
122.57169999999996

> <JCHEM_ROTATABLE_BOND_COUNT>
15

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.92e-05 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2E,4E,16Z)-1-(piperidin-1-yl)icosa-2,4,16-trien-1-one

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0039738
     RDKit          3D
Pipereicosalidine
 70 70  0  0  0  0  0  0  0  0999 V2000
  -10.0639    0.3436   -2.9166 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.5040    0.6263   -1.5575 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9454   -0.6833   -0.9632 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4185   -0.3263    0.3580 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1678   -0.4790    0.7349 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1571   -1.0463   -0.1813 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0255   -0.0647   -0.4525 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3161    0.3117    0.8224 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1947    1.2903    0.5859 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1906    0.6789   -0.3458 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6268   -0.5876    0.2430 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9426   -0.3623    1.5607 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2042    0.6156    1.3719 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8964    0.8515    2.6785 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0521    1.7755    2.6457 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2446    1.3714    1.9162 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4835    0.2388    1.3225 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7774   -0.0006    0.6100 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9845   -1.1443    0.0266 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1571   -1.5193   -0.6864 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0705   -2.7575   -1.1665 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.3522   -0.8836   -0.9846 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.3527   -1.6511   -1.7690 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6712   -1.6157   -1.0464 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1060   -0.2027   -0.8932 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0745    0.8393   -1.0802 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6760    0.4472   -0.5917 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.7944   -0.6847   -3.2296 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.7204    1.1102   -3.6188 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.1863    0.4463   -2.8757 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6516    1.3260   -1.6563 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.2471    1.0742   -0.8667 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.8391   -1.3481   -0.9084 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2563   -1.0605   -1.7002 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0861    0.1106    1.1374 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8544   -0.1766    1.7701 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5252   -1.5639   -1.0542 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6423   -1.8635    0.4347 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2980   -0.6589   -1.0770 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3582    0.8586   -0.9370 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9049   -0.5870    1.3617 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0454    0.7356    1.5650 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6671    2.1756    0.0659 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7490    1.6441    1.5243 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3679    1.4108   -0.5895 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6223    0.4285   -1.3351 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8216   -0.9620   -0.4586 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3980   -1.3569    0.2619 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6300   -0.0321    2.3543 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4929   -1.3258    1.8726 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8738    0.2223    0.6126 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2102    1.6243    1.0722 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1817    1.1272    3.4888 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2905   -0.1605    3.0031 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3217    2.0356    3.7182 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6739    2.7750    2.2626 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0653    2.1217    1.8514 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7766   -0.5528    1.3577 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4787    0.7795    0.6123 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1673   -1.9130    0.0861 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4461   -1.2431   -2.7930 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0229   -2.7033   -1.8126 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5063   -2.0447   -0.0151 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.4094   -2.2584   -1.5684 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.6497   -0.1179    0.0752 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.9214   -0.0340   -1.6619 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9665    1.0731   -2.1600 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4116    1.7719   -0.5833 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7107    0.5860    0.4965 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9449    1.1447   -1.0313 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  2  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  2  0
 20 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 22  1  0
  1 28  1  0
  1 29  1  0
  1 30  1  0
  2 31  1  0
  2 32  1  0
  3 33  1  0
  3 34  1  0
  4 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
 18 59  1  0
 19 60  1  0
 23 61  1  0
 23 62  1  0
 24 63  1  0
 24 64  1  0
 25 65  1  0
 25 66  1  0
 26 67  1  0
 26 68  1  0
 27 69  1  0
 27 70  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       6.668  22.330   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       6.668  20.790   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       8.002  20.020   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       8.002  18.480   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       9.336  17.710   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      10.669  18.480   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      12.003  17.710   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      13.337  18.480   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      14.671  17.710   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      16.004  18.480   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      17.338  17.710   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      18.672  18.480   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      20.005  17.710   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      21.339  18.480   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      22.673  17.710   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      24.006  18.480   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      25.340  17.710   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      33.342  16.170   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      26.674  18.480   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      33.342  17.710   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      32.008  15.400   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      28.007  17.710   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      32.008  18.480   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      30.675  16.170   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      29.341  18.480   0.000  0.00  0.00           C+0
HETATM   26  N   UNK     0      30.675  17.710   0.000  0.00  0.00           N+0
HETATM   27  O   UNK     0      29.341  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   15                                                       
CONECT   15   14   16                                                       
CONECT   16   15   17                                                       
CONECT   17   16   19                                                       
CONECT   18   20   21                                                       
CONECT   19   17   22                                                       
CONECT   20   18   23                                                       
CONECT   21   18   24                                                       
CONECT   22   19   25                                                       
CONECT   23   20   26                                                       
CONECT   24   21   26                                                       
CONECT   25   22   26   27                                                  
CONECT   26   23   24   25                                                  
CONECT   27   25                                                            
MASTER        0    0    0    0    0    0    0    0   27    0   54    0
END

COMPND    HMDB0039738
HETATM    1  C1  UNL     1     -10.064   0.344  -2.917  1.00  0.00           C  
HETATM    2  C2  UNL     1      -9.504   0.626  -1.557  1.00  0.00           C  
HETATM    3  C3  UNL     1      -8.945  -0.683  -0.963  1.00  0.00           C  
HETATM    4  C4  UNL     1      -8.418  -0.326   0.358  1.00  0.00           C  
HETATM    5  C5  UNL     1      -7.168  -0.479   0.735  1.00  0.00           C  
HETATM    6  C6  UNL     1      -6.157  -1.046  -0.181  1.00  0.00           C  
HETATM    7  C7  UNL     1      -5.026  -0.065  -0.452  1.00  0.00           C  
HETATM    8  C8  UNL     1      -4.316   0.312   0.822  1.00  0.00           C  
HETATM    9  C9  UNL     1      -3.195   1.290   0.586  1.00  0.00           C  
HETATM   10  C10 UNL     1      -2.191   0.679  -0.346  1.00  0.00           C  
HETATM   11  C11 UNL     1      -1.627  -0.588   0.243  1.00  0.00           C  
HETATM   12  C12 UNL     1      -0.943  -0.362   1.561  1.00  0.00           C  
HETATM   13  C13 UNL     1       0.204   0.616   1.372  1.00  0.00           C  
HETATM   14  C14 UNL     1       0.896   0.852   2.679  1.00  0.00           C  
HETATM   15  C15 UNL     1       2.052   1.776   2.646  1.00  0.00           C  
HETATM   16  C16 UNL     1       3.245   1.371   1.916  1.00  0.00           C  
HETATM   17  C17 UNL     1       3.483   0.239   1.323  1.00  0.00           C  
HETATM   18  C18 UNL     1       4.777  -0.001   0.610  1.00  0.00           C  
HETATM   19  C19 UNL     1       4.985  -1.144   0.027  1.00  0.00           C  
HETATM   20  C20 UNL     1       6.157  -1.519  -0.686  1.00  0.00           C  
HETATM   21  O1  UNL     1       6.071  -2.757  -1.166  1.00  0.00           O  
HETATM   22  N1  UNL     1       7.352  -0.884  -0.985  1.00  0.00           N  
HETATM   23  C21 UNL     1       8.353  -1.651  -1.769  1.00  0.00           C  
HETATM   24  C22 UNL     1       9.671  -1.616  -1.046  1.00  0.00           C  
HETATM   25  C23 UNL     1      10.106  -0.203  -0.893  1.00  0.00           C  
HETATM   26  C24 UNL     1       9.074   0.839  -1.080  1.00  0.00           C  
HETATM   27  C25 UNL     1       7.676   0.447  -0.592  1.00  0.00           C  
HETATM   28  H1  UNL     1      -9.794  -0.685  -3.230  1.00  0.00           H  
HETATM   29  H2  UNL     1      -9.720   1.110  -3.619  1.00  0.00           H  
HETATM   30  H3  UNL     1     -11.186   0.446  -2.876  1.00  0.00           H  
HETATM   31  H4  UNL     1      -8.652   1.326  -1.656  1.00  0.00           H  
HETATM   32  H5  UNL     1     -10.247   1.074  -0.867  1.00  0.00           H  
HETATM   33  H6  UNL     1      -9.839  -1.348  -0.908  1.00  0.00           H  
HETATM   34  H7  UNL     1      -8.256  -1.060  -1.700  1.00  0.00           H  
HETATM   35  H8  UNL     1      -9.086   0.111   1.137  1.00  0.00           H  
HETATM   36  H9  UNL     1      -6.854  -0.177   1.770  1.00  0.00           H  
HETATM   37  H10 UNL     1      -6.525  -1.564  -1.054  1.00  0.00           H  
HETATM   38  H11 UNL     1      -5.642  -1.864   0.435  1.00  0.00           H  
HETATM   39  H12 UNL     1      -4.298  -0.659  -1.077  1.00  0.00           H  
HETATM   40  H13 UNL     1      -5.358   0.859  -0.937  1.00  0.00           H  
HETATM   41  H14 UNL     1      -3.905  -0.587   1.362  1.00  0.00           H  
HETATM   42  H15 UNL     1      -5.045   0.736   1.565  1.00  0.00           H  
HETATM   43  H16 UNL     1      -3.667   2.176   0.066  1.00  0.00           H  
HETATM   44  H17 UNL     1      -2.749   1.644   1.524  1.00  0.00           H  
HETATM   45  H18 UNL     1      -1.368   1.411  -0.590  1.00  0.00           H  
HETATM   46  H19 UNL     1      -2.622   0.429  -1.335  1.00  0.00           H  
HETATM   47  H20 UNL     1      -0.822  -0.962  -0.459  1.00  0.00           H  
HETATM   48  H21 UNL     1      -2.398  -1.357   0.262  1.00  0.00           H  
HETATM   49  H22 UNL     1      -1.630  -0.032   2.354  1.00  0.00           H  
HETATM   50  H23 UNL     1      -0.493  -1.326   1.873  1.00  0.00           H  
HETATM   51  H24 UNL     1       0.874   0.222   0.613  1.00  0.00           H  
HETATM   52  H25 UNL     1      -0.210   1.624   1.072  1.00  0.00           H  
HETATM   53  H26 UNL     1       0.182   1.127   3.489  1.00  0.00           H  
HETATM   54  H27 UNL     1       1.291  -0.161   3.003  1.00  0.00           H  
HETATM   55  H28 UNL     1       2.322   2.036   3.718  1.00  0.00           H  
HETATM   56  H29 UNL     1       1.674   2.775   2.263  1.00  0.00           H  
HETATM   57  H30 UNL     1       4.065   2.122   1.851  1.00  0.00           H  
HETATM   58  H31 UNL     1       2.777  -0.553   1.358  1.00  0.00           H  
HETATM   59  H32 UNL     1       5.479   0.779   0.612  1.00  0.00           H  
HETATM   60  H33 UNL     1       4.167  -1.913   0.086  1.00  0.00           H  
HETATM   61  H34 UNL     1       8.446  -1.243  -2.793  1.00  0.00           H  
HETATM   62  H35 UNL     1       8.023  -2.703  -1.813  1.00  0.00           H  
HETATM   63  H36 UNL     1       9.506  -2.045  -0.015  1.00  0.00           H  
HETATM   64  H37 UNL     1      10.409  -2.258  -1.568  1.00  0.00           H  
HETATM   65  H38 UNL     1      10.650  -0.118   0.075  1.00  0.00           H  
HETATM   66  H39 UNL     1      10.921  -0.034  -1.662  1.00  0.00           H  
HETATM   67  H40 UNL     1       8.966   1.073  -2.160  1.00  0.00           H  
HETATM   68  H41 UNL     1       9.412   1.772  -0.583  1.00  0.00           H  
HETATM   69  H42 UNL     1       7.711   0.586   0.497  1.00  0.00           H  
HETATM   70  H43 UNL     1       6.945   1.145  -1.031  1.00  0.00           H  
CONECT    1    2   28   29   30
CONECT    2    3   31   32
CONECT    3    4   33   34
CONECT    4    5    5   35
CONECT    5    6   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   59
CONECT   19   20   60
CONECT   20   21   21   22
CONECT   22   23   27
CONECT   23   24   61   62
CONECT   24   25   63   64
CONECT   25   26   65   66
CONECT   26   27   67   68
CONECT   27   69   70
END

HMDB0039738
     RDKit          3D
Pipereicosalidine
 70 70  0  0  0  0  0  0  0  0999 V2000
  -10.0639    0.3436   -2.9166 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.5040    0.6263   -1.5575 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9454   -0.6833   -0.9632 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4185   -0.3263    0.3580 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1678   -0.4790    0.7349 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1571   -1.0463   -0.1813 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0255   -0.0647   -0.4525 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3161    0.3117    0.8224 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1947    1.2903    0.5859 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1906    0.6789   -0.3458 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6268   -0.5876    0.2430 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9426   -0.3623    1.5607 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2042    0.6156    1.3719 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8964    0.8515    2.6785 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0521    1.7755    2.6457 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2446    1.3714    1.9162 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4835    0.2388    1.3225 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7774   -0.0006    0.6100 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9845   -1.1443    0.0266 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1571   -1.5193   -0.6864 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0705   -2.7575   -1.1665 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.3522   -0.8836   -0.9846 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.3527   -1.6511   -1.7690 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6712   -1.6157   -1.0464 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1060   -0.2027   -0.8932 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0745    0.8393   -1.0802 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6760    0.4472   -0.5917 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.7944   -0.6847   -3.2296 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.7204    1.1102   -3.6188 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.1863    0.4463   -2.8757 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6516    1.3260   -1.6563 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.2471    1.0742   -0.8667 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.8391   -1.3481   -0.9084 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2563   -1.0605   -1.7002 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0861    0.1106    1.1374 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8544   -0.1766    1.7701 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5252   -1.5639   -1.0542 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6423   -1.8635    0.4347 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2980   -0.6589   -1.0770 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3582    0.8586   -0.9370 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9049   -0.5870    1.3617 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0454    0.7356    1.5650 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6671    2.1756    0.0659 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7490    1.6441    1.5243 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3679    1.4108   -0.5895 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6223    0.4285   -1.3351 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8216   -0.9620   -0.4586 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3980   -1.3569    0.2619 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6300   -0.0321    2.3543 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4929   -1.3258    1.8726 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8738    0.2223    0.6126 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2102    1.6243    1.0722 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1817    1.1272    3.4888 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2905   -0.1605    3.0031 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3217    2.0356    3.7182 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6739    2.7750    2.2626 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0653    2.1217    1.8514 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7766   -0.5528    1.3577 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4787    0.7795    0.6123 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1673   -1.9130    0.0861 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4461   -1.2431   -2.7930 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0229   -2.7033   -1.8126 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5063   -2.0447   -0.0151 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.4094   -2.2584   -1.5684 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.6497   -0.1179    0.0752 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.9214   -0.0340   -1.6619 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9665    1.0731   -2.1600 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4116    1.7719   -0.5833 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7107    0.5860    0.4965 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9449    1.1447   -1.0313 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  2  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  2  0
 20 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 22  1  0
  1 28  1  0
  1 29  1  0
  1 30  1  0
  2 31  1  0
  2 32  1  0
  3 33  1  0
  3 34  1  0
  4 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
 18 59  1  0
 19 60  1  0
 23 61  1  0
 23 62  1  0
 24 63  1  0
 24 64  1  0
 25 65  1  0
 25 66  1  0
 26 67  1  0
 26 68  1  0
 27 69  1  0
 27 70  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Not Available

Chemical Formula

C₂₅H₄₃NO

Average Molecular Weight

373.615

Monoisotopic Molecular Weight

373.334465003

IUPAC Name

(2E,4E,16Z)-1-(piperidin-1-yl)icosa-2,4,16-trien-1-one

Traditional Name

(2E,4E,16Z)-1-(piperidin-1-yl)icosa-2,4,16-trien-1-one

CAS Registry Number

145237-20-3

SMILES

CCC\C=C/CCCCCCCCCC\C=C\C=C\C(=O)N1CCCCC1

InChI Identifier

InChI=1S/C25H43NO/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-19-22-25(27)26-23-20-18-21-24-26/h4-5,16-17,19,22H,2-3,6-15,18,20-21,23-24H2,1H3/b5-4-,17-16+,22-19+

InChI Key

MKEWSYYOWWKTAK-AEPHKGLBSA-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

Cell membrane (HMDB: HMDB0039738)

Cellular substructure

Membrane (HMDB: HMDB0039738)

Source

Exogenous

Food

Food (HMDB: HMDB0039738)

Not Available

Nutrient (HMDB: HMDB0039738)

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	8.0e-05 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	1.9e-05 g/L	ALOGPS
logP	8.11	ALOGPS
logP	7.8	ChemAxon
logS	-7.3	ALOGPS
pKa (Strongest Basic)	2.37	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	122.57 m³·mol⁻¹	ChemAxon
Polarizability	49.86 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]+	202.403	31661259
DarkChem	[M-H]-	200.72	31661259
DeepCCS	[M+H]+	200.602	30932474
DeepCCS	[M-H]-	198.052	30932474
DeepCCS	[M-2H]-	231.9	30932474
DeepCCS	[M+Na]+	207.253	30932474
AllCCS	[M+H]+	203.9	32859911
AllCCS	[M+H-H2O]+	201.6	32859911
AllCCS	[M+NH4]+	206.1	32859911
AllCCS	[M+Na]+	206.7	32859911
AllCCS	[M-H]-	200.5	32859911
AllCCS	[M+Na-2H]-	202.9	32859911
AllCCS	[M+HCOO]-	205.9	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Pipereicosalidine	CCC\C=C/CCCCCCCCCC\C=C\C=C\C(=O)N1CCCCC1	4002.8	Standard polar	33892256
Pipereicosalidine	CCC\C=C/CCCCCCCCCC\C=C\C=C\C(=O)N1CCCCC1	2878.5	Standard non polar	33892256
Pipereicosalidine	CCC\C=C/CCCCCCCCCC\C=C\C=C\C(=O)N1CCCCC1	3262.4	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 - Pipereicosalidine GC-MS (Non-derivatized) - 70eV, Positive	splash10-01u9-6972000000-4db8128dca6ef14e04b1	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Pipereicosalidine 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 - Pipereicosalidine 10V, Positive-QTOF	splash10-00di-3119000000-6026003efecfd9e1951c	2016-08-02	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Pipereicosalidine 20V, Positive-QTOF	splash10-000i-9472000000-5a3c0880878113a7092f	2016-08-02	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Pipereicosalidine 40V, Positive-QTOF	splash10-000i-9130000000-e542377d2230612a70c6	2016-08-02	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Pipereicosalidine 10V, Negative-QTOF	splash10-00di-0009000000-14a8fedd51efe5d057dc	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Pipereicosalidine 20V, Negative-QTOF	splash10-00e9-7349000000-fa2594e43f117e2f60c0	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Pipereicosalidine 40V, Negative-QTOF	splash10-001i-9100000000-189da8e97d2e835d1e9d	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Pipereicosalidine 10V, Negative-QTOF	splash10-00di-0009000000-f3ba5b47bb6913d11ff7	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Pipereicosalidine 20V, Negative-QTOF	splash10-00di-0329000000-b1d67ad5e29807fb6aa8	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Pipereicosalidine 40V, Negative-QTOF	splash10-001i-9326000000-df616456d58eae815885	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Pipereicosalidine 10V, Positive-QTOF	splash10-00dr-6059000000-29fe0366226043a6cbf3	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Pipereicosalidine 20V, Positive-QTOF	splash10-000i-9011000000-52911e4bec66c69f3cb4	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Pipereicosalidine 40V, Positive-QTOF	splash10-001i-9000000000-d20c7cf71898dc643133	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

FDB019380

KNApSAcK ID

C00057068

Chemspider ID

30777364

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

101634668

PDB ID

Not Available

ChEBI ID

174961

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

rw1879911

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 Pipereicosalidine (HMDB0039738)

MOL for HMDB0039738 (Pipereicosalidine)

3D MOL for HMDB0039738 (Pipereicosalidine)

3D SDF for HMDB0039738 (Pipereicosalidine)

3D-SDF for HMDB0039738 (Pipereicosalidine)

PDB for HMDB0039738 (Pipereicosalidine)

3D PDB for HMDB0039738 (Pipereicosalidine)

SMILES for HMDB0039738 (Pipereicosalidine)

INCHI for HMDB0039738 (Pipereicosalidine)

Structure for HMDB0039738 (Pipereicosalidine)

3D Structure for HMDB0039738 (Pipereicosalidine)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

GC-MS Spectra

MS/MS Spectra