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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-11 17:44:48 UTC

Update Date

2022-03-07 02:53:04 UTC

HMDB ID

HMDB0031678

Secondary Accession Numbers

HMDB31678

Metabolite Identification

Common Name

Pipericine

Description

Pipericine belongs to the class of organic compounds known as n-acyl amines. N-acyl amines are compounds containing a fatty acid moiety linked to an amine group through an ester linkage. Thus, pipericine is considered to be a fatty amide. Based on a literature review a small amount of articles have been published on Pipericine.

Structure

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

HMDB0031678
     RDKit          3D
Pipericine
 65 64  0  0  0  0  0  0  0  0999 V2000
   -6.5617   -3.2585    0.0524 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9516   -1.8691   -0.1626 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5850   -1.3479    1.1936 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9292    0.0414    1.0146 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9104    0.9379    0.3798 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6357    2.3693    0.2007 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4571    2.8116   -0.5650 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1512    2.5141    0.1027 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9873    2.9891   -0.7459 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6847    2.7222   -0.1451 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1411    1.3866    0.0628 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8142    0.3606    0.8730 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1907   -0.8512    0.8896 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3479   -1.2164   -0.5277 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4659   -1.2147   -1.1973 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7172   -0.8379   -0.5875 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8622   -0.8321   -1.2618 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1098   -0.4318   -0.5640 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0487   -0.1130    0.6322 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3149   -0.4260   -1.2749 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.5759   -0.0821   -0.7417 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1849   -0.8938    0.3289 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3690   -2.3454   -0.0820 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6112   -0.7387    1.6967 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5553   -3.8399   -0.8810 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5747   -3.0851    0.4681 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9439   -3.7473    0.8540 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0401   -1.9510   -0.7686 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7401   -1.2841   -0.6841 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8235   -1.9996    1.6238 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4729   -1.2042    1.8482 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0820   -0.2396    0.3048 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5383    0.4422    1.9422 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2016    0.5543   -0.6516 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8609    0.8666    0.9986 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5693    2.8485   -0.2513 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6406    2.8462    1.2430 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5390    3.9330   -0.7498 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4691    2.3409   -1.6058 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1270    3.2688    0.9992 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9915    1.5541    0.5006 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0951    2.6328   -1.8008 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1584    4.1093   -0.8477 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1031    3.2840   -0.7803 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5749    3.3142    0.8428 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8879    1.5367    0.5619 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1871    0.8904   -0.9141 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0288    0.5872    1.9048 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6954   -0.1433    0.3990 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0919   -0.4751    1.3311 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2819   -1.6886    1.4470 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5469   -1.5283   -1.1168 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4855   -1.5023   -2.2523 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7648   -0.5508    0.4332 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8635   -1.1142   -2.2881 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2675   -0.7101   -2.3180 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5571    0.9913   -0.3479 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3468   -0.0562   -1.5873 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2673   -0.4511    0.4192 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4561   -2.9431    0.8478 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2702   -2.4045   -0.7061 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4347   -2.6270   -0.6424 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8474   -1.4997    1.9527 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3154    0.3055    1.8913 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4156   -0.9349    2.4848 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  2  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
 22 24  1  0
  1 25  1  0
  1 26  1  0
  1 27  1  0
  2 28  1  0
  2 29  1  0
  3 30  1  0
  3 31  1  0
  4 32  1  0
  4 33  1  0
  5 34  1  0
  5 35  1  0
  6 36  1  0
  6 37  1  0
  7 38  1  0
  7 39  1  0
  8 40  1  0
  8 41  1  0
  9 42  1  0
  9 43  1  0
 10 44  1  0
 10 45  1  0
 11 46  1  0
 11 47  1  0
 12 48  1  0
 12 49  1  0
 13 50  1  0
 13 51  1  0
 14 52  1  0
 15 53  1  0
 16 54  1  0
 17 55  1  0
 20 56  1  0
 21 57  1  0
 21 58  1  0
 22 59  1  0
 23 60  1  0
 23 61  1  0
 23 62  1  0
 24 63  1  0
 24 64  1  0
 24 65  1  0
M  END

  Mrv0541 03191306562D          

 24 23  0  0  0  0            999 V2000
   -6.3250    5.8536    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6105    6.2661    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8961    5.8536    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1816    6.2661    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4671    5.8536    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7526    6.2661    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0382    5.8536    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3237    6.2661    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6092    5.8536    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1052    6.2661    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8197    5.8536    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5342    6.2661    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2487    5.8536    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0395    6.2661    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7539    5.8536    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2487    5.0286    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9632    4.6161    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9632    3.7911    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6777    3.3786    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6777    2.5536    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3922    2.1412    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2488    3.3786    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3923    1.3162    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1067    2.5537    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
  1 14  1  0  0  0  0
 14 15  1  0  0  0  0
 13 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 18 22  2  0  0  0  0
 21 23  1  0  0  0  0
 21 24  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0031678

> <DATABASE_NAME>
hmdb

> <SMILES>
CCCCCCCCCCCCC\C=C/C=C/C(=O)NCC(C)C

> <INCHI_IDENTIFIER>
InChI=1S/C22H41NO/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-22(24)23-20-21(2)3/h16-19,21H,4-15,20H2,1-3H3,(H,23,24)/b17-16-,19-18+

> <INCHI_KEY>
QQCGKIZHTJLRNN-JUJVUSMPSA-N

> <FORMULA>
C22H41NO

> <MOLECULAR_WEIGHT>
335.567

> <EXACT_MASS>
335.318814939

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_AVERAGE_POLARIZABILITY>
44.55761310565311

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2E,4Z)-N-(2-methylpropyl)octadeca-2,4-dienamide

> <ALOGPS_LOGP>
8.11

> <JCHEM_LOGP>
7.442658568666668

> <ALOGPS_LOGS>
-6.83

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
16.34987170890389

> <JCHEM_PKA_STRONGEST_BASIC>
2.245618544755534

> <JCHEM_POLAR_SURFACE_AREA>
29.1

> <JCHEM_REFRACTIVITY>
108.95859999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
16

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
4.97e-05 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2E,4Z)-N-(2-methylpropyl)octadeca-2,4-dienamide

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0031678
     RDKit          3D
Pipericine
 65 64  0  0  0  0  0  0  0  0999 V2000
   -6.5617   -3.2585    0.0524 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9516   -1.8691   -0.1626 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5850   -1.3479    1.1936 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9292    0.0414    1.0146 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9104    0.9379    0.3798 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6357    2.3693    0.2007 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4571    2.8116   -0.5650 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1512    2.5141    0.1027 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9873    2.9891   -0.7459 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6847    2.7222   -0.1451 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1411    1.3866    0.0628 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8142    0.3606    0.8730 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1907   -0.8512    0.8896 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3479   -1.2164   -0.5277 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4659   -1.2147   -1.1973 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7172   -0.8379   -0.5875 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8622   -0.8321   -1.2618 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1098   -0.4318   -0.5640 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0487   -0.1130    0.6322 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3149   -0.4260   -1.2749 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.5759   -0.0821   -0.7417 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1849   -0.8938    0.3289 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3690   -2.3454   -0.0820 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6112   -0.7387    1.6967 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5553   -3.8399   -0.8810 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5747   -3.0851    0.4681 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9439   -3.7473    0.8540 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0401   -1.9510   -0.7686 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7401   -1.2841   -0.6841 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8235   -1.9996    1.6238 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4729   -1.2042    1.8482 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0820   -0.2396    0.3048 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5383    0.4422    1.9422 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2016    0.5543   -0.6516 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8609    0.8666    0.9986 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5693    2.8485   -0.2513 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6406    2.8462    1.2430 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5390    3.9330   -0.7498 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4691    2.3409   -1.6058 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1270    3.2688    0.9992 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9915    1.5541    0.5006 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0951    2.6328   -1.8008 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1584    4.1093   -0.8477 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1031    3.2840   -0.7803 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5749    3.3142    0.8428 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8879    1.5367    0.5619 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1871    0.8904   -0.9141 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0288    0.5872    1.9048 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6954   -0.1433    0.3990 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0919   -0.4751    1.3311 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2819   -1.6886    1.4470 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5469   -1.5283   -1.1168 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4855   -1.5023   -2.2523 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7648   -0.5508    0.4332 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8635   -1.1142   -2.2881 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2675   -0.7101   -2.3180 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5571    0.9913   -0.3479 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3468   -0.0562   -1.5873 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2673   -0.4511    0.4192 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4561   -2.9431    0.8478 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2702   -2.4045   -0.7061 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4347   -2.6270   -0.6424 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8474   -1.4997    1.9527 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3154    0.3055    1.8913 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4156   -0.9349    2.4848 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  2  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
 22 24  1  0
  1 25  1  0
  1 26  1  0
  1 27  1  0
  2 28  1  0
  2 29  1  0
  3 30  1  0
  3 31  1  0
  4 32  1  0
  4 33  1  0
  5 34  1  0
  5 35  1  0
  6 36  1  0
  6 37  1  0
  7 38  1  0
  7 39  1  0
  8 40  1  0
  8 41  1  0
  9 42  1  0
  9 43  1  0
 10 44  1  0
 10 45  1  0
 11 46  1  0
 11 47  1  0
 12 48  1  0
 12 49  1  0
 13 50  1  0
 13 51  1  0
 14 52  1  0
 15 53  1  0
 16 54  1  0
 17 55  1  0
 20 56  1  0
 21 57  1  0
 21 58  1  0
 22 59  1  0
 23 60  1  0
 23 61  1  0
 23 62  1  0
 24 63  1  0
 24 64  1  0
 24 65  1  0
M  END

HEADER    PROTEIN                                 19-MAR-13   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   19-MAR-13         0                                  
HETATM    1  C   UNK     0     -11.807  10.927   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0     -10.473  11.697   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -9.139  10.927   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -7.806  11.697   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -6.472  10.927   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -5.138  11.697   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -3.805  10.927   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -2.471  11.697   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -1.137  10.927   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       0.196  11.697   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       1.530  10.927   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       2.864  11.697   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       4.198  10.927   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0     -13.140  11.697   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0     -14.474  10.927   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       4.198   9.387   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       5.531   8.617   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       5.531   7.077   0.000  0.00  0.00           C+0
HETATM   19  N   UNK     0       6.865   6.307   0.000  0.00  0.00           N+0
HETATM   20  C   UNK     0       6.865   4.767   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       8.199   3.997   0.000  0.00  0.00           C+0
HETATM   22  O   UNK     0       4.198   6.307   0.000  0.00  0.00           O+0
HETATM   23  C   UNK     0       8.199   2.457   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       9.533   4.767   0.000  0.00  0.00           C+0
CONECT    1    2   14                                                       
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   16                                                       
CONECT   14    1   15                                                       
CONECT   15   14                                                            
CONECT   16   13   17                                                       
CONECT   17   16   18                                                       
CONECT   18   17   19   22                                                  
CONECT   19   18   20                                                       
CONECT   20   19   21                                                       
CONECT   21   20   23   24                                                  
CONECT   22   18                                                            
CONECT   23   21                                                            
CONECT   24   21                                                            
MASTER        0    0    0    0    0    0    0    0   24    0   46    0
END

COMPND    HMDB0031678
HETATM    1  C1  UNL     1      -6.562  -3.259   0.052  1.00  0.00           C  
HETATM    2  C2  UNL     1      -5.952  -1.869  -0.163  1.00  0.00           C  
HETATM    3  C3  UNL     1      -5.585  -1.348   1.194  1.00  0.00           C  
HETATM    4  C4  UNL     1      -4.929   0.041   1.015  1.00  0.00           C  
HETATM    5  C5  UNL     1      -5.910   0.938   0.380  1.00  0.00           C  
HETATM    6  C6  UNL     1      -5.636   2.369   0.201  1.00  0.00           C  
HETATM    7  C7  UNL     1      -4.457   2.812  -0.565  1.00  0.00           C  
HETATM    8  C8  UNL     1      -3.151   2.514   0.103  1.00  0.00           C  
HETATM    9  C9  UNL     1      -1.987   2.989  -0.746  1.00  0.00           C  
HETATM   10  C10 UNL     1      -0.685   2.722  -0.145  1.00  0.00           C  
HETATM   11  C11 UNL     1      -0.141   1.387   0.063  1.00  0.00           C  
HETATM   12  C12 UNL     1      -0.814   0.361   0.873  1.00  0.00           C  
HETATM   13  C13 UNL     1       0.191  -0.851   0.890  1.00  0.00           C  
HETATM   14  C14 UNL     1       0.348  -1.216  -0.528  1.00  0.00           C  
HETATM   15  C15 UNL     1       1.466  -1.215  -1.197  1.00  0.00           C  
HETATM   16  C16 UNL     1       2.717  -0.838  -0.588  1.00  0.00           C  
HETATM   17  C17 UNL     1       3.862  -0.832  -1.262  1.00  0.00           C  
HETATM   18  C18 UNL     1       5.110  -0.432  -0.564  1.00  0.00           C  
HETATM   19  O1  UNL     1       5.049  -0.113   0.632  1.00  0.00           O  
HETATM   20  N1  UNL     1       6.315  -0.426  -1.275  1.00  0.00           N  
HETATM   21  C19 UNL     1       7.576  -0.082  -0.742  1.00  0.00           C  
HETATM   22  C20 UNL     1       8.185  -0.894   0.329  1.00  0.00           C  
HETATM   23  C21 UNL     1       8.369  -2.345  -0.082  1.00  0.00           C  
HETATM   24  C22 UNL     1       7.611  -0.739   1.697  1.00  0.00           C  
HETATM   25  H1  UNL     1      -6.555  -3.840  -0.881  1.00  0.00           H  
HETATM   26  H2  UNL     1      -7.575  -3.085   0.468  1.00  0.00           H  
HETATM   27  H3  UNL     1      -5.944  -3.747   0.854  1.00  0.00           H  
HETATM   28  H4  UNL     1      -5.040  -1.951  -0.769  1.00  0.00           H  
HETATM   29  H5  UNL     1      -6.740  -1.284  -0.684  1.00  0.00           H  
HETATM   30  H6  UNL     1      -4.823  -2.000   1.624  1.00  0.00           H  
HETATM   31  H7  UNL     1      -6.473  -1.204   1.848  1.00  0.00           H  
HETATM   32  H8  UNL     1      -4.082  -0.240   0.305  1.00  0.00           H  
HETATM   33  H9  UNL     1      -4.538   0.442   1.942  1.00  0.00           H  
HETATM   34  H10 UNL     1      -6.202   0.554  -0.652  1.00  0.00           H  
HETATM   35  H11 UNL     1      -6.861   0.867   0.999  1.00  0.00           H  
HETATM   36  H12 UNL     1      -6.569   2.849  -0.251  1.00  0.00           H  
HETATM   37  H13 UNL     1      -5.641   2.846   1.243  1.00  0.00           H  
HETATM   38  H14 UNL     1      -4.539   3.933  -0.750  1.00  0.00           H  
HETATM   39  H15 UNL     1      -4.469   2.341  -1.606  1.00  0.00           H  
HETATM   40  H16 UNL     1      -3.127   3.269   0.999  1.00  0.00           H  
HETATM   41  H17 UNL     1      -2.991   1.554   0.501  1.00  0.00           H  
HETATM   42  H18 UNL     1      -2.095   2.633  -1.801  1.00  0.00           H  
HETATM   43  H19 UNL     1      -2.158   4.109  -0.848  1.00  0.00           H  
HETATM   44  H20 UNL     1       0.103   3.284  -0.780  1.00  0.00           H  
HETATM   45  H21 UNL     1      -0.575   3.314   0.843  1.00  0.00           H  
HETATM   46  H22 UNL     1       0.888   1.537   0.562  1.00  0.00           H  
HETATM   47  H23 UNL     1       0.187   0.890  -0.914  1.00  0.00           H  
HETATM   48  H24 UNL     1      -1.029   0.587   1.905  1.00  0.00           H  
HETATM   49  H25 UNL     1      -1.695  -0.143   0.399  1.00  0.00           H  
HETATM   50  H26 UNL     1       1.092  -0.475   1.331  1.00  0.00           H  
HETATM   51  H27 UNL     1      -0.282  -1.689   1.447  1.00  0.00           H  
HETATM   52  H28 UNL     1      -0.547  -1.528  -1.117  1.00  0.00           H  
HETATM   53  H29 UNL     1       1.485  -1.502  -2.252  1.00  0.00           H  
HETATM   54  H30 UNL     1       2.765  -0.551   0.433  1.00  0.00           H  
HETATM   55  H31 UNL     1       3.864  -1.114  -2.288  1.00  0.00           H  
HETATM   56  H32 UNL     1       6.267  -0.710  -2.318  1.00  0.00           H  
HETATM   57  H33 UNL     1       7.557   0.991  -0.348  1.00  0.00           H  
HETATM   58  H34 UNL     1       8.347  -0.056  -1.587  1.00  0.00           H  
HETATM   59  H35 UNL     1       9.267  -0.451   0.419  1.00  0.00           H  
HETATM   60  H36 UNL     1       8.456  -2.943   0.848  1.00  0.00           H  
HETATM   61  H37 UNL     1       9.270  -2.405  -0.706  1.00  0.00           H  
HETATM   62  H38 UNL     1       7.435  -2.627  -0.642  1.00  0.00           H  
HETATM   63  H39 UNL     1       6.847  -1.500   1.953  1.00  0.00           H  
HETATM   64  H40 UNL     1       7.315   0.306   1.891  1.00  0.00           H  
HETATM   65  H41 UNL     1       8.416  -0.935   2.485  1.00  0.00           H  
CONECT    1    2   25   26   27
CONECT    2    3   28   29
CONECT    3    4   30   31
CONECT    4    5   32   33
CONECT    5    6   34   35
CONECT    6    7   36   37
CONECT    7    8   38   39
CONECT    8    9   40   41
CONECT    9   10   42   43
CONECT   10   11   44   45
CONECT   11   12   46   47
CONECT   12   13   48   49
CONECT   13   14   50   51
CONECT   14   15   15   52
CONECT   15   16   53
CONECT   16   17   17   54
CONECT   17   18   55
CONECT   18   19   19   20
CONECT   20   21   56
CONECT   21   22   57   58
CONECT   22   23   24   59
CONECT   23   60   61   62
CONECT   24   63   64   65
END

HMDB0031678
     RDKit          3D
Pipericine
 65 64  0  0  0  0  0  0  0  0999 V2000
   -6.5617   -3.2585    0.0524 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9516   -1.8691   -0.1626 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5850   -1.3479    1.1936 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9292    0.0414    1.0146 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9104    0.9379    0.3798 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6357    2.3693    0.2007 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4571    2.8116   -0.5650 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1512    2.5141    0.1027 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9873    2.9891   -0.7459 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6847    2.7222   -0.1451 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1411    1.3866    0.0628 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8142    0.3606    0.8730 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1907   -0.8512    0.8896 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3479   -1.2164   -0.5277 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4659   -1.2147   -1.1973 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7172   -0.8379   -0.5875 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8622   -0.8321   -1.2618 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1098   -0.4318   -0.5640 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0487   -0.1130    0.6322 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3149   -0.4260   -1.2749 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.5759   -0.0821   -0.7417 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1849   -0.8938    0.3289 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3690   -2.3454   -0.0820 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6112   -0.7387    1.6967 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5553   -3.8399   -0.8810 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5747   -3.0851    0.4681 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9439   -3.7473    0.8540 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0401   -1.9510   -0.7686 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7401   -1.2841   -0.6841 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8235   -1.9996    1.6238 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4729   -1.2042    1.8482 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0820   -0.2396    0.3048 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5383    0.4422    1.9422 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2016    0.5543   -0.6516 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8609    0.8666    0.9986 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5693    2.8485   -0.2513 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6406    2.8462    1.2430 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5390    3.9330   -0.7498 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4691    2.3409   -1.6058 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1270    3.2688    0.9992 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9915    1.5541    0.5006 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0951    2.6328   -1.8008 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1584    4.1093   -0.8477 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1031    3.2840   -0.7803 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5749    3.3142    0.8428 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8879    1.5367    0.5619 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1871    0.8904   -0.9141 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0288    0.5872    1.9048 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6954   -0.1433    0.3990 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0919   -0.4751    1.3311 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2819   -1.6886    1.4470 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5469   -1.5283   -1.1168 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4855   -1.5023   -2.2523 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7648   -0.5508    0.4332 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8635   -1.1142   -2.2881 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2675   -0.7101   -2.3180 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5571    0.9913   -0.3479 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3468   -0.0562   -1.5873 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2673   -0.4511    0.4192 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4561   -2.9431    0.8478 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2702   -2.4045   -0.7061 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4347   -2.6270   -0.6424 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8474   -1.4997    1.9527 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3154    0.3055    1.8913 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4156   -0.9349    2.4848 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
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 11 12  1  0
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 15 16  1  0
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 17 18  1  0
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 18 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
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  1 25  1  0
  1 26  1  0
  1 27  1  0
  2 28  1  0
  2 29  1  0
  3 30  1  0
  3 31  1  0
  4 32  1  0
  4 33  1  0
  5 34  1  0
  5 35  1  0
  6 36  1  0
  6 37  1  0
  7 38  1  0
  7 39  1  0
  8 40  1  0
  8 41  1  0
  9 42  1  0
  9 43  1  0
 10 44  1  0
 10 45  1  0
 11 46  1  0
 11 47  1  0
 12 48  1  0
 12 49  1  0
 13 50  1  0
 13 51  1  0
 14 52  1  0
 15 53  1  0
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 17 55  1  0
 20 56  1  0
 21 57  1  0
 21 58  1  0
 22 59  1  0
 23 60  1  0
 23 61  1  0
 23 62  1  0
 24 63  1  0
 24 64  1  0
 24 65  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Not Available

Chemical Formula

C₂₂H₄₁NO

Average Molecular Weight

335.567

Monoisotopic Molecular Weight

335.318814939

IUPAC Name

(2E,4Z)-N-(2-methylpropyl)octadeca-2,4-dienamide

Traditional Name

(2E,4Z)-N-(2-methylpropyl)octadeca-2,4-dienamide

CAS Registry Number

Not Available

SMILES

CCCCCCCCCCCCC\C=C/C=C/C(=O)NCC(C)C

InChI Identifier

InChI=1S/C22H41NO/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-22(24)23-20-21(2)3/h16-19,21H,4-15,20H2,1-3H3,(H,23,24)/b17-16-,19-18+

InChI Key

QQCGKIZHTJLRNN-JUJVUSMPSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as n-acyl amines. N-acyl amines are compounds containing a fatty acid moiety linked to an amine group through an ester linkage.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Fatty Acyls

Sub Class

Fatty amides

Direct Parent

N-acyl amines

Alternative Parents

Substituents

N-acyl-amine
Secondary carboxylic acid amide
Carboxamide group
Carboxylic acid derivative
Organic nitrogen compound
Organic oxygen compound
Organopnictogen compound
Organic oxide
Hydrocarbon derivative
Organooxygen compound
Organonitrogen compound
Carbonyl group
Aliphatic acyclic compound

Molecular Framework

Aliphatic acyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Cellular substructure

Excreta

Biofluid or Excreta

Urine (HMDB: HMDB0031678)

Route of exposure

Enteral

Ingestion (HMDB: HMDB0031678)

Source

Endogenous

Endogenous (HMDB: HMDB0031678)

Plant

Plant (HMDB: HMDB0031678)

Animal

Animal (HMDB: HMDB0031678)

Exogenous

Food

Food (HMDB: HMDB0031678)

Herb and spice

Spice

Pepper (Spice) (FooDB: FOOD00139)

Herbs and Spices (FooDB: FOOD00866)

Exogenous (HMDB: HMDB0031678)

Process

Naturally occurring process

Biological process

Chemical reaction

Lipid Peroxidation (HMDB: HMDB0031678)

Biochemical pathway

Metabolic pathway

Fatty Acid Metabolism (HMDB: HMDB0031678)

Lipid metabolism pathway (HMDB: HMDB0031678)

Cellular process

Cell signaling (HMDB: HMDB0031678)

Biochemical process

Lipid transport (HMDB: HMDB0031678)

Role

Biological role

Energy source (HMDB: HMDB0031678)

Industrial application

Manufacturing industry

Material processing agent

Fluid processing agent

Surfactant

Surfactant (HMDB: HMDB0031678)

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	5.0e-05 g/L	ALOGPS
logP	8.11	ALOGPS
logP	7.44	ChemAxon
logS	-6.8	ALOGPS
pKa (Strongest Acidic)	16.35	ChemAxon
pKa (Strongest Basic)	2.25	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	1	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	29.1 Å²	ChemAxon
Rotatable Bond Count	16	ChemAxon
Refractivity	108.96 m³·mol⁻¹	ChemAxon
Polarizability	44.56 Å³	ChemAxon
Number of Rings	0	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
DeepCCS	[M+H]+	198.154	30932474
DeepCCS	[M-H]-	195.604	30932474
DeepCCS	[M-2H]-	228.807	30932474
DeepCCS	[M+Na]+	204.497	30932474
AllCCS	[M+H]+	196.3	32859911
AllCCS	[M+H-H2O]+	193.7	32859911
AllCCS	[M+NH4]+	198.7	32859911
AllCCS	[M+Na]+	199.3	32859911
AllCCS	[M-H]-	191.1	32859911
AllCCS	[M+Na-2H]-	193.3	32859911
AllCCS	[M+HCOO]-	195.9	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Pipericine	CCCCCCCCCCCCC\C=C/C=C/C(=O)NCC(C)C	3529.4	Standard polar	33892256
Pipericine	CCCCCCCCCCCCC\C=C/C=C/C(=O)NCC(C)C	2487.0	Standard non polar	33892256
Pipericine	CCCCCCCCCCCCC\C=C/C=C/C(=O)NCC(C)C	2788.3	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Pipericine,1TMS,isomer #1	CCCCCCCCCCCCC/C=C\C=C\C(=O)N(CC(C)C)[Si](C)(C)C	2728.0	Semi standard non polar	33892256
Pipericine,1TMS,isomer #1	CCCCCCCCCCCCC/C=C\C=C\C(=O)N(CC(C)C)[Si](C)(C)C	2729.1	Standard non polar	33892256
Pipericine,1TBDMS,isomer #1	CCCCCCCCCCCCC/C=C\C=C\C(=O)N(CC(C)C)[Si](C)(C)C(C)(C)C	2952.5	Semi standard non polar	33892256
Pipericine,1TBDMS,isomer #1	CCCCCCCCCCCCC/C=C\C=C\C(=O)N(CC(C)C)[Si](C)(C)C(C)(C)C	2913.7	Standard non polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - Pipericine GC-MS (Non-derivatized) - 70eV, Positive	splash10-06r6-8590000000-da79739e01ca76a0bb34	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Pipericine GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Pipericine 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 - Pipericine 10V, Positive-QTOF	splash10-00di-9003000000-8755c92234a148c2a5c8	2016-08-02	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Pipericine 20V, Positive-QTOF	splash10-00di-9010000000-967de2a83b732a435caa	2016-08-02	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Pipericine 40V, Positive-QTOF	splash10-0a4i-9000000000-25d6c24a2e67489f15d7	2016-08-02	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Pipericine 10V, Negative-QTOF	splash10-001i-1029000000-dfdc38c6db0c27fda3e9	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Pipericine 20V, Negative-QTOF	splash10-008i-4095000000-e0ef2ff530ec9f9eb3f9	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Pipericine 40V, Negative-QTOF	splash10-006x-9080000000-92135be03b72075276b0	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Pipericine 10V, Negative-QTOF	splash10-001i-0019000000-77f767bdd76103fc1487	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Pipericine 20V, Negative-QTOF	splash10-001i-4239000000-6603124c56ad0446a2e6	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Pipericine 40V, Negative-QTOF	splash10-01ox-9160000000-36372ec1e29190dffd86	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Pipericine 10V, Positive-QTOF	splash10-000i-3129000000-4d9c00266a5dc27c8749	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Pipericine 20V, Positive-QTOF	splash10-05fr-9011000000-5a547c35ea45c98f2c7b	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Pipericine 40V, Positive-QTOF	splash10-0ab9-9000000000-8dcd5942007651251742	2021-09-24	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Extracellular
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

FDB008338

KNApSAcK ID

C00057206

Chemspider ID

30776913

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

101713141

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

Simons K, Toomre D: Lipid rafts and signal transduction. Nat Rev Mol Cell Biol. 2000 Oct;1(1):31-9. [PubMed:11413487 ]
Watson AD: Thematic review series: systems biology approaches to metabolic and cardiovascular disorders. Lipidomics: a global approach to lipid analysis in biological systems. J Lipid Res. 2006 Oct;47(10):2101-11. Epub 2006 Aug 10. [PubMed:16902246 ]
Sethi JK, Vidal-Puig AJ: Thematic review series: adipocyte biology. Adipose tissue function and plasticity orchestrate nutritional adaptation. J Lipid Res. 2007 Jun;48(6):1253-62. Epub 2007 Mar 20. [PubMed:17374880 ]
Lingwood D, Simons K: Lipid rafts as a membrane-organizing principle. Science. 2010 Jan 1;327(5961):46-50. doi: 10.1126/science.1174621. [PubMed:20044567 ]
(). Yannai, Shmuel. (2004) Dictionary of food compounds with CD-ROM: Additives, flavors, and ingredients. Boca Raton: Chapman & Hall/CRC.. .
Gunstone, Frank D., John L. Harwood, and Albert J. Dijkstra (2007). The lipid handbook with CD-ROM. CRC Press.

Showing metabocard for Pipericine (HMDB0031678)

MOL for HMDB0031678 (Pipericine)

3D MOL for HMDB0031678 (Pipericine)

3D SDF for HMDB0031678 (Pipericine)

3D-SDF for HMDB0031678 (Pipericine)

PDB for HMDB0031678 (Pipericine)

3D PDB for HMDB0031678 (Pipericine)

SMILES for HMDB0031678 (Pipericine)

INCHI for HMDB0031678 (Pipericine)

Structure for HMDB0031678 (Pipericine)

3D Structure for HMDB0031678 (Pipericine)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra