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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-11 23:28:29 UTC

Update Date

2022-03-07 02:55:40 UTC

HMDB ID

HMDB0038194

Secondary Accession Numbers

HMDB38194

Metabolite Identification

Common Name

Geijerone

Description

Geijerone belongs to the class of organic compounds known as monocyclic monoterpenoids. These are monoterpenoids containing 1 ring in the isoprene chain. Based on a literature review a small amount of articles have been published on Geijerone.

Structure

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

HMDB0038194
     RDKit          3D
Geijerone
 31 31  0  0  0  0  0  0  0  0999 V2000
   -1.5426   -2.3194    1.0360 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7558   -1.2634    1.2116 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6261   -0.2923    0.0835 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4332   -1.1378   -1.1635 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8879    0.4742   -0.0241 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9027    1.8508    0.5104 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6024    2.5094    0.6822 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4545    3.4353    1.4263 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5129    1.9356   -0.1401 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6231    0.4987    0.2795 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8214   -0.1016   -0.3568 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5213    0.5312   -1.2867 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3131   -1.4693    0.0194 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0881   -2.4915    0.1013 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6901   -3.0685    1.8034 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2536   -1.1619    2.1551 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4423   -1.3113   -1.5910 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1469   -0.6097   -1.9439 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0341   -2.1180   -0.9200 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7283   -0.0926    0.4772 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2031    0.5120   -1.0972 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4264    1.9182    1.5114 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5219    2.5412   -0.1394 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4609    2.4427    0.0931 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2566    2.0388   -1.2150 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8489    0.5220    1.3876 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1824    1.5191   -1.5714 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3892    0.1336   -1.7688 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3381   -1.3983    0.4847 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4328   -2.1100   -0.8617 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6773   -1.9169    0.8169 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  3
  2  3  1  0
  3  4  1  0
  3  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  2  0
  7  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  2  3
 11 13  1  0
 10  3  1  0
  1 14  1  0
  1 15  1  0
  2 16  1  0
  4 17  1  0
  4 18  1  0
  4 19  1  0
  5 20  1  0
  5 21  1  0
  6 22  1  0
  6 23  1  0
  9 24  1  0
  9 25  1  0
 10 26  1  0
 12 27  1  0
 12 28  1  0
 13 29  1  0
 13 30  1  0
 13 31  1  0
M  END

HMDB0038194
     RDKit          3D
Geijerone
 31 31  0  0  0  0  0  0  0  0999 V2000
   -1.5426   -2.3194    1.0360 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7558   -1.2634    1.2116 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6261   -0.2923    0.0835 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4332   -1.1378   -1.1635 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8879    0.4742   -0.0241 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9027    1.8508    0.5104 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6024    2.5094    0.6822 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4545    3.4353    1.4263 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5129    1.9356   -0.1401 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6231    0.4987    0.2795 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8214   -0.1016   -0.3568 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5213    0.5312   -1.2867 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3131   -1.4693    0.0194 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0881   -2.4915    0.1013 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6901   -3.0685    1.8034 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2536   -1.1619    2.1551 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4423   -1.3113   -1.5910 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1469   -0.6097   -1.9439 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0341   -2.1180   -0.9200 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7283   -0.0926    0.4772 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2031    0.5120   -1.0972 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4264    1.9182    1.5114 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5219    2.5412   -0.1394 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4609    2.4427    0.0931 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2566    2.0388   -1.2150 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8489    0.5220    1.3876 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1824    1.5191   -1.5714 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3892    0.1336   -1.7688 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3381   -1.3983    0.4847 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4328   -2.1100   -0.8617 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6773   -1.9169    0.8169 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  3
  2  3  1  0
  3  4  1  0
  3  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  2  0
  7  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  2  3
 11 13  1  0
 10  3  1  0
  1 14  1  0
  1 15  1  0
  2 16  1  0
  4 17  1  0
  4 18  1  0
  4 19  1  0
  5 20  1  0
  5 21  1  0
  6 22  1  0
  6 23  1  0
  9 24  1  0
  9 25  1  0
 10 26  1  0
 12 27  1  0
 12 28  1  0
 13 29  1  0
 13 30  1  0
 13 31  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       0.870   4.937   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -1.334   3.850   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -2.667   1.540   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       2.324   3.490   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       0.344   3.490   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       2.667   0.000   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       2.667   1.540   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -1.334   2.310   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       1.334  -0.770   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       0.000   1.540   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       1.334   2.310   0.000  0.00  0.00           C+0
HETATM   13  O   UNK     0       1.334  -2.310   0.000  0.00  0.00           O+0
CONECT    1    5                                                            
CONECT    2    9                                                            
CONECT    3    9                                                            
CONECT    4   12                                                            
CONECT    5    1   12                                                       
CONECT    6    7   10                                                       
CONECT    7    6   12                                                       
CONECT    8   10   11                                                       
CONECT    9    2    3   11                                                  
CONECT   10    6    8   13                                                  
CONECT   11    8    9   12                                                  
CONECT   12    4    5    7   11                                             
CONECT   13   10                                                            
MASTER        0    0    0    0    0    0    0    0   13    0   26    0
END

COMPND    HMDB0038194
HETATM    1  C1  UNL     1      -1.543  -2.319   1.036  1.00  0.00           C  
HETATM    2  C2  UNL     1      -0.756  -1.263   1.212  1.00  0.00           C  
HETATM    3  C3  UNL     1      -0.626  -0.292   0.083  1.00  0.00           C  
HETATM    4  C4  UNL     1      -0.433  -1.138  -1.164  1.00  0.00           C  
HETATM    5  C5  UNL     1      -1.888   0.474  -0.024  1.00  0.00           C  
HETATM    6  C6  UNL     1      -1.903   1.851   0.510  1.00  0.00           C  
HETATM    7  C7  UNL     1      -0.602   2.509   0.682  1.00  0.00           C  
HETATM    8  O1  UNL     1      -0.454   3.435   1.426  1.00  0.00           O  
HETATM    9  C8  UNL     1       0.513   1.936  -0.140  1.00  0.00           C  
HETATM   10  C9  UNL     1       0.623   0.499   0.279  1.00  0.00           C  
HETATM   11  C10 UNL     1       1.821  -0.102  -0.357  1.00  0.00           C  
HETATM   12  C11 UNL     1       2.521   0.531  -1.287  1.00  0.00           C  
HETATM   13  C12 UNL     1       2.313  -1.469   0.019  1.00  0.00           C  
HETATM   14  H1  UNL     1      -2.088  -2.492   0.101  1.00  0.00           H  
HETATM   15  H2  UNL     1      -1.690  -3.069   1.803  1.00  0.00           H  
HETATM   16  H3  UNL     1      -0.254  -1.162   2.155  1.00  0.00           H  
HETATM   17  H4  UNL     1      -1.442  -1.311  -1.591  1.00  0.00           H  
HETATM   18  H5  UNL     1       0.147  -0.610  -1.944  1.00  0.00           H  
HETATM   19  H6  UNL     1       0.034  -2.118  -0.920  1.00  0.00           H  
HETATM   20  H7  UNL     1      -2.728  -0.093   0.477  1.00  0.00           H  
HETATM   21  H8  UNL     1      -2.203   0.512  -1.097  1.00  0.00           H  
HETATM   22  H9  UNL     1      -2.426   1.918   1.511  1.00  0.00           H  
HETATM   23  H10 UNL     1      -2.522   2.541  -0.139  1.00  0.00           H  
HETATM   24  H11 UNL     1       1.461   2.443   0.093  1.00  0.00           H  
HETATM   25  H12 UNL     1       0.257   2.039  -1.215  1.00  0.00           H  
HETATM   26  H13 UNL     1       0.849   0.522   1.388  1.00  0.00           H  
HETATM   27  H14 UNL     1       2.182   1.519  -1.571  1.00  0.00           H  
HETATM   28  H15 UNL     1       3.389   0.134  -1.769  1.00  0.00           H  
HETATM   29  H16 UNL     1       3.338  -1.398   0.485  1.00  0.00           H  
HETATM   30  H17 UNL     1       2.433  -2.110  -0.862  1.00  0.00           H  
HETATM   31  H18 UNL     1       1.677  -1.917   0.817  1.00  0.00           H  
CONECT    1    2    2   14   15
CONECT    2    3   16
CONECT    3    4    5   10
CONECT    4   17   18   19
CONECT    5    6   20   21
CONECT    6    7   22   23
CONECT    7    8    8    9
CONECT    9   10   24   25
CONECT   10   11   26
CONECT   11   12   12   13
CONECT   12   27   28
CONECT   13   29   30   31
END

HMDB0038194
     RDKit          3D
Geijerone
 31 31  0  0  0  0  0  0  0  0999 V2000
   -1.5426   -2.3194    1.0360 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7558   -1.2634    1.2116 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6261   -0.2923    0.0835 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4332   -1.1378   -1.1635 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8879    0.4742   -0.0241 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9027    1.8508    0.5104 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6024    2.5094    0.6822 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4545    3.4353    1.4263 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5129    1.9356   -0.1401 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6231    0.4987    0.2795 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8214   -0.1016   -0.3568 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5213    0.5312   -1.2867 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3131   -1.4693    0.0194 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0881   -2.4915    0.1013 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6901   -3.0685    1.8034 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2536   -1.1619    2.1551 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4423   -1.3113   -1.5910 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1469   -0.6097   -1.9439 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0341   -2.1180   -0.9200 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7283   -0.0926    0.4772 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2031    0.5120   -1.0972 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4264    1.9182    1.5114 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5219    2.5412   -0.1394 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4609    2.4427    0.0931 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2566    2.0388   -1.2150 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8489    0.5220    1.3876 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1824    1.5191   -1.5714 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3892    0.1336   -1.7688 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3381   -1.3983    0.4847 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4328   -2.1100   -0.8617 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6773   -1.9169    0.8169 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  3
  2  3  1  0
  3  4  1  0
  3  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  2  0
  7  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  2  3
 11 13  1  0
 10  3  1  0
  1 14  1  0
  1 15  1  0
  2 16  1  0
  4 17  1  0
  4 18  1  0
  4 19  1  0
  5 20  1  0
  5 21  1  0
  6 22  1  0
  6 23  1  0
  9 24  1  0
  9 25  1  0
 10 26  1  0
 12 27  1  0
 12 28  1  0
 13 29  1  0
 13 30  1  0
 13 31  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
3-Isopropenyl-4-methyl-4-vinylcyclohexanone	HMDB
4-Ethenyl-4-methyl-3-(1-methylethenyl)cyclohexanone, 9ci	HMDB
Geijeron	HMDB
Geijerone	MeSH

Chemical Formula

C₁₂H₁₈O

Average Molecular Weight

178.2707

Monoisotopic Molecular Weight

178.135765198

IUPAC Name

4-ethenyl-4-methyl-3-(prop-1-en-2-yl)cyclohexan-1-one

Traditional Name

4-ethenyl-4-methyl-3-(prop-1-en-2-yl)cyclohexan-1-one

CAS Registry Number

41411-01-2

SMILES

CC(=C)C1CC(=O)CCC1(C)C=C

InChI Identifier

InChI=1S/C12H18O/c1-5-12(4)7-6-10(13)8-11(12)9(2)3/h5,11H,1-2,6-8H2,3-4H3

InChI Key

TYUCDLXRFGFSBR-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as monocyclic monoterpenoids. These are monoterpenoids containing 1 ring in the isoprene chain.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Prenol lipids

Sub Class

Monoterpenoids

Direct Parent

Monocyclic monoterpenoids

Alternative Parents

Substituents

Monocyclic monoterpenoid
Cyclic ketone
Ketone
Organic oxygen compound
Organic oxide
Hydrocarbon derivative
Organooxygen compound
Carbonyl group
Aliphatic homomonocyclic compound

Molecular Framework

Aliphatic homomonocyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Cellular substructure

Route of exposure

Enteral

Ingestion (HMDB: HMDB0038194)

Source

Endogenous

Endogenous (HMDB: HMDB0038194)

Plant

Plant (HMDB: HMDB0038194)

Animal

Animal (HMDB: HMDB0038194)

Exogenous

Food

Food (HMDB: HMDB0038194)

Fruit

Fruits (FooDB: FOOD00871)

Exogenous (HMDB: HMDB0038194)

Process

Naturally occurring process

Biological process

Chemical reaction

Lipid Peroxidation (HMDB: HMDB0038194)

Biochemical pathway

Metabolic pathway

Fatty Acid Metabolism (HMDB: HMDB0038194)

Lipid metabolism pathway (HMDB: HMDB0038194)

Cellular process

Cell signaling (HMDB: HMDB0038194)

Biochemical process

Lipid transport (HMDB: HMDB0038194)

Role

Biological role

Energy source (HMDB: HMDB0038194)

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

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
Water Solubility	0.067 g/L	ALOGPS
logP	3.26	ALOGPS
logP	2.89	ChemAxon
logS	-3.4	ALOGPS
pKa (Strongest Acidic)	19.91	ChemAxon
pKa (Strongest Basic)	-7.4	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	1	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	17.07 Å²	ChemAxon
Rotatable Bond Count	2	ChemAxon
Refractivity	55.39 m³·mol⁻¹	ChemAxon
Polarizability	20.97 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]+	139.625	31661259
DarkChem	[M-H]-	137.693	31661259
DeepCCS	[M+H]+	143.56	30932474
DeepCCS	[M-H]-	141.044	30932474
DeepCCS	[M-2H]-	176.731	30932474
DeepCCS	[M+Na]+	151.654	30932474
AllCCS	[M+H]+	140.1	32859911
AllCCS	[M+H-H2O]+	136.0	32859911
AllCCS	[M+NH4]+	144.0	32859911
AllCCS	[M+Na]+	145.1	32859911
AllCCS	[M-H]-	143.5	32859911
AllCCS	[M+Na-2H]-	144.6	32859911
AllCCS	[M+HCOO]-	145.8	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Geijerone	CC(=C)C1CC(=O)CCC1(C)C=C	1835.4	Standard polar	33892256
Geijerone	CC(=C)C1CC(=O)CCC1(C)C=C	1303.2	Standard non polar	33892256
Geijerone	CC(=C)C1CC(=O)CCC1(C)C=C	1356.3	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Geijerone,1TMS,isomer #1	C=CC1(C)CC=C(O[Si](C)(C)C)CC1C(=C)C	1432.4	Semi standard non polar	33892256
Geijerone,1TMS,isomer #1	C=CC1(C)CC=C(O[Si](C)(C)C)CC1C(=C)C	1407.5	Standard non polar	33892256
Geijerone,1TMS,isomer #2	C=CC1(C)CCC(O[Si](C)(C)C)=CC1C(=C)C	1412.8	Semi standard non polar	33892256
Geijerone,1TMS,isomer #2	C=CC1(C)CCC(O[Si](C)(C)C)=CC1C(=C)C	1386.2	Standard non polar	33892256
Geijerone,1TBDMS,isomer #1	C=CC1(C)CC=C(O[Si](C)(C)C(C)(C)C)CC1C(=C)C	1687.8	Semi standard non polar	33892256
Geijerone,1TBDMS,isomer #1	C=CC1(C)CC=C(O[Si](C)(C)C(C)(C)C)CC1C(=C)C	1598.2	Standard non polar	33892256
Geijerone,1TBDMS,isomer #2	C=CC1(C)CCC(O[Si](C)(C)C(C)(C)C)=CC1C(=C)C	1676.9	Semi standard non polar	33892256
Geijerone,1TBDMS,isomer #2	C=CC1(C)CCC(O[Si](C)(C)C(C)(C)C)=CC1C(=C)C	1596.9	Standard non polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - Geijerone GC-MS (Non-derivatized) - 70eV, Positive	splash10-0udi-9400000000-fe719c0d59b5ebf2062e	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Geijerone GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Geijerone 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 - Geijerone 10V, Positive-QTOF	splash10-004i-0900000000-8910ad105567a538699c	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Geijerone 20V, Positive-QTOF	splash10-01ti-4900000000-a876a2eff63470c760c9	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Geijerone 40V, Positive-QTOF	splash10-0ldi-9200000000-032087ef5f5c360d4079	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Geijerone 10V, Negative-QTOF	splash10-004i-0900000000-30c161c828b0aeafa0e5	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Geijerone 20V, Negative-QTOF	splash10-004i-0900000000-d79f682abcec94c8927c	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Geijerone 40V, Negative-QTOF	splash10-03dl-5900000000-10bda87c668d21c12131	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Geijerone 10V, Positive-QTOF	splash10-0729-0900000000-f60c3b3dddbbf9fe7254	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Geijerone 20V, Positive-QTOF	splash10-00lr-5900000000-1c8c69ae2dd2ed00e9c1	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Geijerone 40V, Positive-QTOF	splash10-0693-9400000000-7e2d499e842c32206908	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Geijerone 10V, Negative-QTOF	splash10-004i-0900000000-1c420c1b8167732abdd0	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Geijerone 20V, Negative-QTOF	splash10-004i-0900000000-f89065101acfb9bae0e0	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Geijerone 40V, Negative-QTOF	splash10-0079-2900000000-ed8b902512ea0c4db563	2021-09-25	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

FDB017433

KNApSAcK ID

C00012026

Chemspider ID

19992872

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

13919499

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

rw1866261

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 Geijerone (HMDB0038194)

MOL for HMDB0038194 (Geijerone)

3D MOL for HMDB0038194 (Geijerone)

3D SDF for HMDB0038194 (Geijerone)

3D-SDF for HMDB0038194 (Geijerone)

PDB for HMDB0038194 (Geijerone)

3D PDB for HMDB0038194 (Geijerone)

SMILES for HMDB0038194 (Geijerone)

INCHI for HMDB0038194 (Geijerone)

Structure for HMDB0038194 (Geijerone)

3D Structure for HMDB0038194 (Geijerone)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra