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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-11 21:55:59 UTC

Update Date

2022-03-07 02:55:03 UTC

HMDB ID

HMDB0036759

Secondary Accession Numbers

HMDB36759

Metabolite Identification

Common Name

Pregeijerene

Description

Pregeijerene belongs to the class of organic compounds known as branched unsaturated hydrocarbons. These are hydrocarbons that contains one or more unsaturated carbon atoms, and an aliphatic branch. Pregeijerene has been detected, but not quantified in, a few different foods, such as anises (Pimpinella anisum), fruits, and herbs and spices. This could make pregeijerene a potential biomarker for the consumption of these foods. Based on a literature review very few articles have been published on Pregeijerene.

Structure

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

HMDB0036759
     RDKit          3D
Pregeijerene
 30 30  0  0  0  0  0  0  0  0999 V2000
   -3.3962   -0.3848   -0.7388 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1662   -0.0453    0.0518 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8838    1.2137    0.3635 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7452    1.6872    1.1049 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4736    1.8273    0.6100 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8492    1.5248   -0.7823 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7941    0.4144   -1.0071 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9627   -0.5649    0.0583 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2123   -0.6136    0.9047 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0265   -1.4442    0.3206 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2423   -1.4487   -0.4831 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3425   -1.1741    0.5066 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2375   -1.3153   -1.3017 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6148    0.4225   -1.4955 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2496   -0.5412   -0.0470 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6647    1.9314    0.0357 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8833    2.0107    2.1710 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2599    2.1900    1.2813 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3507    2.4928   -1.1454 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0659    1.5152   -1.4567 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8273    0.8441   -1.2181 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5533   -0.0759   -2.0045 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1507   -1.3906    1.6640 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3474    0.3681    1.3908 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1068   -0.8389    0.2734 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0893   -2.1981    1.0966 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3548   -2.5029   -0.8992 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2163   -0.8060   -1.3552 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9421   -1.0024    1.5425 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9985   -2.0952    0.5589 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  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
  8 10  2  0
 10 11  1  0
 11 12  1  0
 12  2  1  0
  1 13  1  0
  1 14  1  0
  1 15  1  0
  3 16  1  0
  4 17  1  0
  5 18  1  0
  6 19  1  0
  6 20  1  0
  7 21  1  0
  7 22  1  0
  9 23  1  0
  9 24  1  0
  9 25  1  0
 10 26  1  0
 11 27  1  0
 11 28  1  0
 12 29  1  0
 12 30  1  0
M  END

HMDB0036759
     RDKit          3D
Pregeijerene
 30 30  0  0  0  0  0  0  0  0999 V2000
   -3.3962   -0.3848   -0.7388 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1662   -0.0453    0.0518 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8838    1.2137    0.3635 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7452    1.6872    1.1049 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4736    1.8273    0.6100 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8492    1.5248   -0.7823 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7941    0.4144   -1.0071 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9627   -0.5649    0.0583 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2123   -0.6136    0.9047 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0265   -1.4442    0.3206 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2423   -1.4487   -0.4831 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3425   -1.1741    0.5066 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2375   -1.3153   -1.3017 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6148    0.4225   -1.4955 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2496   -0.5412   -0.0470 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6647    1.9314    0.0357 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8833    2.0107    2.1710 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2599    2.1900    1.2813 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3507    2.4928   -1.1454 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0659    1.5152   -1.4567 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8273    0.8441   -1.2181 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5533   -0.0759   -2.0045 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1507   -1.3906    1.6640 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3474    0.3681    1.3908 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1068   -0.8389    0.2734 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0893   -2.1981    1.0966 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3548   -2.5029   -0.8992 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2163   -0.8060   -1.3552 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9421   -1.0024    1.5425 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9985   -2.0952    0.5589 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  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
  8 10  2  0
 10 11  1  0
 11 12  1  0
 12  2  1  0
  1 13  1  0
  1 14  1  0
  1 15  1  0
  3 16  1  0
  4 17  1  0
  5 18  1  0
  6 19  1  0
  6 20  1  0
  7 21  1  0
  7 22  1  0
  9 23  1  0
  9 24  1  0
  9 25  1  0
 10 26  1  0
 11 27  1  0
 11 28  1  0
 12 29  1  0
 12 30  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       1.659   3.971   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       0.651  -3.013   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       4.684   0.479   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       5.188   1.934   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       3.171   0.188   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       0.651   1.061   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       4.180   3.098   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       2.667  -1.267   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       2.163   1.352   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       0.147  -0.394   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       2.667   2.807   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       1.155  -1.558   0.000  0.00  0.00           C+0
CONECT    1   11                                                            
CONECT    2   12                                                            
CONECT    3    4    5                                                       
CONECT    4    3    7                                                       
CONECT    5    3    8                                                       
CONECT    6    9   10                                                       
CONECT    7    4   11                                                       
CONECT    8    5   12                                                       
CONECT    9    6   11                                                       
CONECT   10    6   12                                                       
CONECT   11    1    7    9                                                  
CONECT   12    2    8   10                                                  
MASTER        0    0    0    0    0    0    0    0   12    0   24    0
END

COMPND    HMDB0036759
HETATM    1  C1  UNL     1      -3.396  -0.385  -0.739  1.00  0.00           C  
HETATM    2  C2  UNL     1      -2.166  -0.045   0.052  1.00  0.00           C  
HETATM    3  C3  UNL     1      -1.884   1.214   0.364  1.00  0.00           C  
HETATM    4  C4  UNL     1      -0.745   1.687   1.105  1.00  0.00           C  
HETATM    5  C5  UNL     1       0.474   1.827   0.610  1.00  0.00           C  
HETATM    6  C6  UNL     1       0.849   1.525  -0.782  1.00  0.00           C  
HETATM    7  C7  UNL     1       1.794   0.414  -1.007  1.00  0.00           C  
HETATM    8  C8  UNL     1       1.963  -0.565   0.058  1.00  0.00           C  
HETATM    9  C9  UNL     1       3.212  -0.614   0.905  1.00  0.00           C  
HETATM   10  C10 UNL     1       1.027  -1.444   0.321  1.00  0.00           C  
HETATM   11  C11 UNL     1      -0.242  -1.449  -0.483  1.00  0.00           C  
HETATM   12  C12 UNL     1      -1.343  -1.174   0.507  1.00  0.00           C  
HETATM   13  H1  UNL     1      -3.238  -1.315  -1.302  1.00  0.00           H  
HETATM   14  H2  UNL     1      -3.615   0.422  -1.496  1.00  0.00           H  
HETATM   15  H3  UNL     1      -4.250  -0.541  -0.047  1.00  0.00           H  
HETATM   16  H4  UNL     1      -2.665   1.931   0.036  1.00  0.00           H  
HETATM   17  H5  UNL     1      -0.883   2.011   2.171  1.00  0.00           H  
HETATM   18  H6  UNL     1       1.260   2.190   1.281  1.00  0.00           H  
HETATM   19  H7  UNL     1       1.351   2.493  -1.145  1.00  0.00           H  
HETATM   20  H8  UNL     1      -0.066   1.515  -1.457  1.00  0.00           H  
HETATM   21  H9  UNL     1       2.827   0.844  -1.218  1.00  0.00           H  
HETATM   22  H10 UNL     1       1.553  -0.076  -2.004  1.00  0.00           H  
HETATM   23  H11 UNL     1       3.151  -1.391   1.664  1.00  0.00           H  
HETATM   24  H12 UNL     1       3.347   0.368   1.391  1.00  0.00           H  
HETATM   25  H13 UNL     1       4.107  -0.839   0.273  1.00  0.00           H  
HETATM   26  H14 UNL     1       1.089  -2.198   1.097  1.00  0.00           H  
HETATM   27  H15 UNL     1      -0.355  -2.503  -0.899  1.00  0.00           H  
HETATM   28  H16 UNL     1      -0.216  -0.806  -1.355  1.00  0.00           H  
HETATM   29  H17 UNL     1      -0.942  -1.002   1.542  1.00  0.00           H  
HETATM   30  H18 UNL     1      -1.999  -2.095   0.559  1.00  0.00           H  
CONECT    1    2   13   14   15
CONECT    2    3    3   12
CONECT    3    4   16
CONECT    4    5    5   17
CONECT    5    6   18
CONECT    6    7   19   20
CONECT    7    8   21   22
CONECT    8    9   10   10
CONECT    9   23   24   25
CONECT   10   11   26
CONECT   11   12   27   28
CONECT   12   29   30
END

HMDB0036759
     RDKit          3D
Pregeijerene
 30 30  0  0  0  0  0  0  0  0999 V2000
   -3.3962   -0.3848   -0.7388 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1662   -0.0453    0.0518 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8838    1.2137    0.3635 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7452    1.6872    1.1049 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4736    1.8273    0.6100 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8492    1.5248   -0.7823 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7941    0.4144   -1.0071 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9627   -0.5649    0.0583 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2123   -0.6136    0.9047 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0265   -1.4442    0.3206 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2423   -1.4487   -0.4831 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3425   -1.1741    0.5066 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2375   -1.3153   -1.3017 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6148    0.4225   -1.4955 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2496   -0.5412   -0.0470 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6647    1.9314    0.0357 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8833    2.0107    2.1710 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2599    2.1900    1.2813 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3507    2.4928   -1.1454 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0659    1.5152   -1.4567 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8273    0.8441   -1.2181 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5533   -0.0759   -2.0045 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1507   -1.3906    1.6640 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3474    0.3681    1.3908 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1068   -0.8389    0.2734 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0893   -2.1981    1.0966 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3548   -2.5029   -0.8992 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2163   -0.8060   -1.3552 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9421   -1.0024    1.5425 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9985   -2.0952    0.5589 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  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
  8 10  2  0
 10 11  1  0
 11 12  1  0
 12  2  1  0
  1 13  1  0
  1 14  1  0
  1 15  1  0
  3 16  1  0
  4 17  1  0
  5 18  1  0
  6 19  1  0
  6 20  1  0
  7 21  1  0
  7 22  1  0
  9 23  1  0
  9 24  1  0
  9 25  1  0
 10 26  1  0
 11 27  1  0
 11 28  1  0
 12 29  1  0
 12 30  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
1,7-Dimethyl-1,3,7-cyclodecatriene	HMDB

Chemical Formula

C₁₂H₁₈

Average Molecular Weight

162.2713

Monoisotopic Molecular Weight

162.140850576

IUPAC Name

(1Z,3Z,7Z)-1,7-dimethylcyclodeca-1,3,7-triene

Traditional Name

(1Z,3Z,7Z)-1,7-dimethylcyclodeca-1,3,7-triene

CAS Registry Number

Not Available

SMILES

C\C1=C\CC\C(C)=C/C=C\CC1

InChI Identifier

InChI=1S/C12H18/c1-11-7-4-3-5-8-12(2)10-6-9-11/h3-4,7,10H,5-6,8-9H2,1-2H3/b4-3-,11-7-,12-10-

InChI Key

ACTKFDMFHYIKRY-MBDGBGPPSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as branched unsaturated hydrocarbons. These are hydrocarbons that contains one or more unsaturated carbon atoms, and an aliphatic branch.

Kingdom

Organic compounds

Super Class

Hydrocarbons

Class

Unsaturated hydrocarbons

Sub Class

Branched unsaturated hydrocarbons

Direct Parent

Branched unsaturated hydrocarbons

Alternative Parents

Substituents

Branched unsaturated hydrocarbon
Cyclic olefin
Unsaturated aliphatic hydrocarbon
Olefin
Aliphatic homomonocyclic compound

Molecular Framework

Aliphatic homomonocyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Cell membrane (HMDB: HMDB0036759)

Cellular substructure

Extracellular (HMDB: HMDB0036759)
Membrane (HMDB: HMDB0036759)

Route of exposure

Enteral

Ingestion (HMDB: HMDB0036759)

Source

Endogenous

Endogenous (HMDB: HMDB0036759)

Plant

Plant (HMDB: HMDB0036759)

Exogenous

Food

Food (HMDB: HMDB0036759)

Herb and spice

Herb

Anise (FooDB: FOOD00137)

Herbs and Spices (FooDB: FOOD00866)

Fruit

Fruits (FooDB: FOOD00871)

Process

Naturally occurring process

Biological process

Cellular process

Cell signaling (HMDB: HMDB0036759)

Role

Biological role

Membrane stabilizer (HMDB: HMDB0036759)

Nutrient

Nutrient (HMDB: HMDB0036759)

Industrial application

Manufacturing industry

Material processing agent

Fluid processing agent

Surfactant

Surfactant (HMDB: HMDB0036759)

Emulsifier (HMDB: HMDB0036759)

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	0.08 g/L	ALOGPS
logP	4.96	ALOGPS
logP	3.85	ChemAxon
logS	-3.3	ALOGPS
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	0	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	0 Å²	ChemAxon
Rotatable Bond Count	0	ChemAxon
Refractivity	57.92 m³·mol⁻¹	ChemAxon
Polarizability	20.19 Å³	ChemAxon
Number of Rings	1	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	Yes	ChemAxon
MDDR-like Rule	No	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DarkChem	[M+H]+	138.592	31661259
DarkChem	[M-H]-	134.119	31661259
DeepCCS	[M+H]+	147.312	30932474
DeepCCS	[M-H]-	144.899	30932474
DeepCCS	[M-2H]-	180.319	30932474
DeepCCS	[M+Na]+	155.216	30932474
AllCCS	[M+H]+	132.8	32859911
AllCCS	[M+H-H2O]+	128.2	32859911
AllCCS	[M+NH4]+	137.2	32859911
AllCCS	[M+Na]+	138.4	32859911
AllCCS	[M-H]-	139.0	32859911
AllCCS	[M+Na-2H]-	140.2	32859911
AllCCS	[M+HCOO]-	141.6	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Pregeijerene	C\C1=C\CC\C(C)=C/C=C\CC1	1569.3	Standard polar	33892256
Pregeijerene	C\C1=C\CC\C(C)=C/C=C\CC1	1265.9	Standard non polar	33892256
Pregeijerene	C\C1=C\CC\C(C)=C/C=C\CC1	1285.6	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 - Pregeijerene GC-MS (Non-derivatized) - 70eV, Positive	splash10-03dj-0900000000-31fd197057b4976b9c59	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Pregeijerene GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Pregeijerene 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 - Pregeijerene 10V, Positive-QTOF	splash10-03di-0900000000-a71f45b074f8f145ce74	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Pregeijerene 20V, Positive-QTOF	splash10-03di-3900000000-88ec9d560009e175184f	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Pregeijerene 40V, Positive-QTOF	splash10-0v4i-9300000000-c7b07045f43c02a6c4d2	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Pregeijerene 10V, Negative-QTOF	splash10-03di-0900000000-664f87cc972a5d5e08fd	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Pregeijerene 20V, Negative-QTOF	splash10-03di-0900000000-6313e9470835446f2cf4	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Pregeijerene 40V, Negative-QTOF	splash10-02a2-3900000000-b54b8b0bb040575d995c	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Pregeijerene 10V, Positive-QTOF	splash10-03di-0900000000-606ea2f371ba1bea935e	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Pregeijerene 20V, Positive-QTOF	splash10-03di-0900000000-0bfee995e4a9726bd2ed	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Pregeijerene 40V, Positive-QTOF	splash10-0002-0900000000-982d1281553c959ce000	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Pregeijerene 10V, Negative-QTOF	splash10-03di-0900000000-4f6c2e59670a6be8a2c6	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Pregeijerene 20V, Negative-QTOF	splash10-03di-0900000000-4f6c2e59670a6be8a2c6	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Pregeijerene 40V, Negative-QTOF	splash10-08fs-0900000000-f16ca03a8ec73adf7148	2021-09-25	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

FDB015699

KNApSAcK ID

C00012406

Chemspider ID

20122402

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

21160126

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 Pregeijerene (HMDB0036759)

MOL for HMDB0036759 (Pregeijerene)

3D MOL for HMDB0036759 (Pregeijerene)

3D SDF for HMDB0036759 (Pregeijerene)

3D-SDF for HMDB0036759 (Pregeijerene)

PDB for HMDB0036759 (Pregeijerene)

3D PDB for HMDB0036759 (Pregeijerene)

SMILES for HMDB0036759 (Pregeijerene)

INCHI for HMDB0036759 (Pregeijerene)

Structure for HMDB0036759 (Pregeijerene)

3D Structure for HMDB0036759 (Pregeijerene)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

GC-MS Spectra

MS/MS Spectra