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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-11 23:31:51 UTC

Update Date

2022-03-07 02:55:41 UTC

HMDB ID

HMDB0038245

Secondary Accession Numbers

HMDB38245

Metabolite Identification

Common Name

Bornyl formate

Description

Bornyl formate belongs to the class of organic compounds known as bicyclic monoterpenoids. These are monoterpenoids containing exactly 2 rings, which are fused to each other. Based on a literature review a significant number of articles have been published on Bornyl formate.

Structure

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

HMDB0038245
     RDKit          3D
Bornyl formate
 31 32  0  0  0  0  0  0  0  0999 V2000
   -2.2730   -0.8203    0.0196 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1620    0.1504   -0.2001 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5663    1.5788   -0.1486 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4742   -0.2169   -1.5262 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0703   -1.5811   -1.1708 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2831   -1.5840    0.3347 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0583   -0.1523    0.6735 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0957    0.1966    2.0781 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1161    0.6692   -0.0399 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3087   -0.0801   -0.0119 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4675    0.4589    0.5459 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3786    1.6209    1.0070 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6800    0.7463   -1.5026 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2275   -0.3037   -0.2931 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2196   -1.7328   -0.5892 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4238   -1.0801    1.0871 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3433    1.6927    0.6360 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7172    2.2159    0.1107 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0482    1.8458   -1.1081 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1192   -0.1742   -2.3765 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0673   -1.6647   -1.6764 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5338   -2.4112   -1.5214 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5160   -2.2316    0.7569 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2975   -1.9547    0.5832 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7474    1.1168    2.1497 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5916   -0.5684    2.6768 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8858    0.5193    2.4914 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2284    1.6704    0.4116 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3793   -0.1213    0.5642 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4799    0.4297   -2.1783 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3576    1.7659   -1.7832 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  7  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  2  0
  9 13  1  0
  7  2  1  0
 13  4  1  0
  1 14  1  0
  1 15  1  0
  1 16  1  0
  3 17  1  0
  3 18  1  0
  3 19  1  0
  4 20  1  0
  5 21  1  0
  5 22  1  0
  6 23  1  0
  6 24  1  0
  8 25  1  0
  8 26  1  0
  8 27  1  0
  9 28  1  0
 11 29  1  0
 13 30  1  0
 13 31  1  0
M  END

HMDB0038245
     RDKit          3D
Bornyl formate
 31 32  0  0  0  0  0  0  0  0999 V2000
   -2.2730   -0.8203    0.0196 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1620    0.1504   -0.2001 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5663    1.5788   -0.1486 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4742   -0.2169   -1.5262 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0703   -1.5811   -1.1708 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2831   -1.5840    0.3347 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0583   -0.1523    0.6735 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0957    0.1966    2.0781 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1161    0.6692   -0.0399 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3087   -0.0801   -0.0119 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4675    0.4589    0.5459 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3786    1.6209    1.0070 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6800    0.7463   -1.5026 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2275   -0.3037   -0.2931 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2196   -1.7328   -0.5892 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4238   -1.0801    1.0871 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3433    1.6927    0.6360 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7172    2.2159    0.1107 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0482    1.8458   -1.1081 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1192   -0.1742   -2.3765 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0673   -1.6647   -1.6764 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5338   -2.4112   -1.5214 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5160   -2.2316    0.7569 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2975   -1.9547    0.5832 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7474    1.1168    2.1497 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5916   -0.5684    2.6768 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8858    0.5193    2.4914 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2284    1.6704    0.4116 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3793   -0.1213    0.5642 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4799    0.4297   -2.1783 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3576    1.7659   -1.7832 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  7  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  2  0
  9 13  1  0
  7  2  1  0
 13  4  1  0
  1 14  1  0
  1 15  1  0
  1 16  1  0
  3 17  1  0
  3 18  1  0
  3 19  1  0
  4 20  1  0
  5 21  1  0
  5 22  1  0
  6 23  1  0
  6 24  1  0
  8 25  1  0
  8 26  1  0
  8 27  1  0
  9 28  1  0
 11 29  1  0
 13 30  1  0
 13 31  1  0
M  END

HEADER    PROTEIN                                 24-FEB-12   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   24-FEB-12         0                                  
HETATM    1  C   UNK     0      -1.428   3.154   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -0.284   1.796   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -2.071   2.296   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -1.213  -0.987   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -0.284   0.296   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -1.213   1.298   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -0.072   2.796   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       1.215   2.152   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       2.071   1.011   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       1.215  -0.204   0.000  0.00  0.00           C+0
HETATM   11  O   UNK     0       1.713  -1.630   0.000  0.00  0.00           O+0
HETATM   12  C   UNK     0       1.128  -2.308   0.000  0.00  0.00           C+0
HETATM   13  O   UNK     0       1.422  -3.154   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3    5    8                                             
CONECT    3    2                                                            
CONECT    4    5                                                            
CONECT    5    2    4    6   10                                             
CONECT    6    5    7                                                       
CONECT    7    6    8                                                       
CONECT    8    2    7    9                                                  
CONECT    9    8   10                                                       
CONECT   10    5    9   11                                                  
CONECT   11   10   12                                                       
CONECT   12   11   13                                                       
CONECT   13   12                                                            
MASTER        0    0    0    0    0    0    0    0   13    0   28    0
END

COMPND    HMDB0038245
HETATM    1  C1  UNL     1      -2.273  -0.820   0.020  1.00  0.00           C  
HETATM    2  C2  UNL     1      -1.162   0.150  -0.200  1.00  0.00           C  
HETATM    3  C3  UNL     1      -1.566   1.579  -0.149  1.00  0.00           C  
HETATM    4  C4  UNL     1      -0.474  -0.217  -1.526  1.00  0.00           C  
HETATM    5  C5  UNL     1       0.070  -1.581  -1.171  1.00  0.00           C  
HETATM    6  C6  UNL     1       0.283  -1.584   0.335  1.00  0.00           C  
HETATM    7  C7  UNL     1       0.058  -0.152   0.673  1.00  0.00           C  
HETATM    8  C8  UNL     1      -0.096   0.197   2.078  1.00  0.00           C  
HETATM    9  C9  UNL     1       1.116   0.669  -0.040  1.00  0.00           C  
HETATM   10  O1  UNL     1       2.309  -0.080  -0.012  1.00  0.00           O  
HETATM   11  C10 UNL     1       3.468   0.459   0.546  1.00  0.00           C  
HETATM   12  O2  UNL     1       3.379   1.621   1.007  1.00  0.00           O  
HETATM   13  C11 UNL     1       0.680   0.746  -1.503  1.00  0.00           C  
HETATM   14  H1  UNL     1      -3.227  -0.304  -0.293  1.00  0.00           H  
HETATM   15  H2  UNL     1      -2.220  -1.733  -0.589  1.00  0.00           H  
HETATM   16  H3  UNL     1      -2.424  -1.080   1.087  1.00  0.00           H  
HETATM   17  H4  UNL     1      -2.343   1.693   0.636  1.00  0.00           H  
HETATM   18  H5  UNL     1      -0.717   2.216   0.111  1.00  0.00           H  
HETATM   19  H6  UNL     1      -2.048   1.846  -1.108  1.00  0.00           H  
HETATM   20  H7  UNL     1      -1.119  -0.174  -2.377  1.00  0.00           H  
HETATM   21  H8  UNL     1       1.067  -1.665  -1.676  1.00  0.00           H  
HETATM   22  H9  UNL     1      -0.534  -2.411  -1.521  1.00  0.00           H  
HETATM   23  H10 UNL     1      -0.516  -2.232   0.757  1.00  0.00           H  
HETATM   24  H11 UNL     1       1.297  -1.955   0.583  1.00  0.00           H  
HETATM   25  H12 UNL     1      -0.747   1.117   2.150  1.00  0.00           H  
HETATM   26  H13 UNL     1      -0.592  -0.568   2.677  1.00  0.00           H  
HETATM   27  H14 UNL     1       0.886   0.519   2.491  1.00  0.00           H  
HETATM   28  H15 UNL     1       1.228   1.670   0.412  1.00  0.00           H  
HETATM   29  H16 UNL     1       4.379  -0.121   0.564  1.00  0.00           H  
HETATM   30  H17 UNL     1       1.480   0.430  -2.178  1.00  0.00           H  
HETATM   31  H18 UNL     1       0.358   1.766  -1.783  1.00  0.00           H  
CONECT    1    2   14   15   16
CONECT    2    3    4    7
CONECT    3   17   18   19
CONECT    4    5   13   20
CONECT    5    6   21   22
CONECT    6    7   23   24
CONECT    7    8    9
CONECT    8   25   26   27
CONECT    9   10   13   28
CONECT   10   11
CONECT   11   12   12   29
CONECT   13   30   31
END

HMDB0038245
     RDKit          3D
Bornyl formate
 31 32  0  0  0  0  0  0  0  0999 V2000
   -2.2730   -0.8203    0.0196 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1620    0.1504   -0.2001 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5663    1.5788   -0.1486 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4742   -0.2169   -1.5262 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0703   -1.5811   -1.1708 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2831   -1.5840    0.3347 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0583   -0.1523    0.6735 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0957    0.1966    2.0781 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1161    0.6692   -0.0399 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3087   -0.0801   -0.0119 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4675    0.4589    0.5459 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3786    1.6209    1.0070 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6800    0.7463   -1.5026 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2275   -0.3037   -0.2931 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2196   -1.7328   -0.5892 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4238   -1.0801    1.0871 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3433    1.6927    0.6360 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7172    2.2159    0.1107 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0482    1.8458   -1.1081 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1192   -0.1742   -2.3765 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0673   -1.6647   -1.6764 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5338   -2.4112   -1.5214 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5160   -2.2316    0.7569 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2975   -1.9547    0.5832 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7474    1.1168    2.1497 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5916   -0.5684    2.6768 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8858    0.5193    2.4914 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2284    1.6704    0.4116 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3793   -0.1213    0.5642 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4799    0.4297   -2.1783 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3576    1.7659   -1.7832 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  7  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  2  0
  9 13  1  0
  7  2  1  0
 13  4  1  0
  1 14  1  0
  1 15  1  0
  1 16  1  0
  3 17  1  0
  3 18  1  0
  3 19  1  0
  4 20  1  0
  5 21  1  0
  5 22  1  0
  6 23  1  0
  6 24  1  0
  8 25  1  0
  8 26  1  0
  8 27  1  0
  9 28  1  0
 11 29  1  0
 13 30  1  0
 13 31  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
Bornyl formic acid	Generator
1,7,7-Trimethyl-formateendo-bicyclo(2.2.1)heptan-2-ol	HMDB
1,7,7-Trimethyl-formateendo-bicyclo[2.2.1]heptan-2-ol	HMDB
2-Camphanyl formate	HMDB
Borneol, formate	HMDB
Bornyl methanoate	HMDB
endo-1,7,7-trimethylbicyclo(2.2.1)Hept-2-yl formate	HMDB
endo-1,7,7-trimethylbicyclo(2.2.1)Heptan-2-yl formate	HMDB
endo-2-Bornanyl formate	HMDB
Endoisobornylformate	HMDB
FEMA 2161	HMDB
1,7,7-Trimethylbicyclo[2.2.1]heptan-2-yl formic acid	Generator
Isobornyl formic acid	Generator

Chemical Formula

C₁₁H₁₈O₂

Average Molecular Weight

182.2594

Monoisotopic Molecular Weight

182.13067982

IUPAC Name

1,7,7-trimethylbicyclo[2.2.1]heptan-2-yl formate

Traditional Name

1,7,7-trimethylbicyclo[2.2.1]heptan-2-yl formate

CAS Registry Number

7492-41-3

SMILES

CC1(C)C2CCC1(C)C(C2)OC=O

InChI Identifier

InChI=1S/C11H18O2/c1-10(2)8-4-5-11(10,3)9(6-8)13-7-12/h7-9H,4-6H2,1-3H3

InChI Key

RDWUNORUTVEHJF-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as bicyclic monoterpenoids. These are monoterpenoids containing exactly 2 rings, which are fused to each other.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Prenol lipids

Sub Class

Monoterpenoids

Direct Parent

Bicyclic monoterpenoids

Alternative Parents

Substituents

Bicyclic monoterpenoid
Bornane monoterpenoid
Carboxylic acid ester
Monocarboxylic acid or derivatives
Carboxylic acid derivative
Organic oxygen compound
Organic oxide
Hydrocarbon derivative
Organooxygen compound
Carbonyl group
Aliphatic homopolycyclic compound

Molecular Framework

Aliphatic homopolycyclic compounds

External Descriptors

Not Available

Ontology

Cellular substructure

Route of exposure

Enteral

Ingestion (HMDB: HMDB38245)

Source

Endogenous

Endogenous (HMDB: HMDB38245)

Animal

Animal (HMDB: HMDB38245)

Exogenous

Food

Food (HMDB: HMDB38245)

Process

Naturally occurring process

Biological process

Chemical reaction

Lipid Peroxidation (HMDB: HMDB38245)

Biochemical pathway

Metabolic pathway

Fatty Acid Metabolism (HMDB: HMDB38245)

Lipid metabolism pathway (HMDB: HMDB38245)

Cellular process

Cell signaling (HMDB: HMDB38245)

Biochemical process

Lipid transport (HMDB: HMDB38245)

Role

Biological role

Energy source (HMDB: HMDB38245)

Industrial application

Manufacturing industry

Material processing agent

Fluid processing agent

Surfactant

Surfactant (HMDB: HMDB38245)

Food and nutrition

Food additive

Flavoring agent

Flavoring Agent (HMDB: HMDB38245)

Physical Properties

State

Not Available

Experimental Molecular Properties

Property	Value	Reference
Melting Point	Not Available	Not Available
Boiling Point	225.00 to 230.00 °C. @ 760.00 mm Hg	The Good Scents Company Information System
Water Solubility	0	The Good Scents Company Information System
LogP	3.193 (est)	The Good Scents Company Information System

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
Water Solubility	0.16 g/L	ALOGPS
logP	3.34	ALOGPS
logP	2.38	ChemAxon
logS	-3.1	ALOGPS
pKa (Strongest Basic)	-6.8	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	1	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	26.3 Å²	ChemAxon
Rotatable Bond Count	2	ChemAxon
Refractivity	49.98 m³·mol⁻¹	ChemAxon
Polarizability	20.62 Å³	ChemAxon
Number of Rings	2	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]+	140.753	31661259
DarkChem	[M-H]-	135.926	31661259
DeepCCS	[M+H]+	143.988	30932474
DeepCCS	[M-H]-	141.364	30932474
DeepCCS	[M-2H]-	177.368	30932474
DeepCCS	[M+Na]+	152.906	30932474
AllCCS	[M+H]+	141.9	32859911
AllCCS	[M+H-H2O]+	138.0	32859911
AllCCS	[M+NH4]+	145.6	32859911
AllCCS	[M+Na]+	146.7	32859911
AllCCS	[M-H]-	144.5	32859911
AllCCS	[M+Na-2H]-	145.3	32859911
AllCCS	[M+HCOO]-	146.4	32859911

Predicted Retention Times

Underivatized

Chromatographic Method	Retention Time	Reference
Measured using a Waters Acquity ultraperformance liquid chromatography (UPLC) ethylene-bridged hybrid (BEH) C18 column (100 mm × 2.1 mm; 1.7 μmparticle diameter). Predicted by Afia on May 17, 2022. Predicted by Afia on May 17, 2022.	5.72 minutes	32390414
Predicted by Siyang on May 30, 2022	15.2865 minutes	33406817
Predicted by Siyang using ReTip algorithm on June 8, 2022	1.34 minutes	32390414
Fem_Long = Waters ACQUITY UPLC HSS T3 C18 with Water:MeOH and 0.1% Formic Acid	2019.0 seconds	40023050
Fem_Lipids = Ascentis Express C18 with (60:40 water:ACN):(90:10 IPA:ACN) and 10mM NH4COOH + 0.1% Formic Acid	490.5 seconds	40023050
Life_Old = Waters ACQUITY UPLC BEH C18 with Water:(20:80 acetone:ACN) and 0.1% Formic Acid	180.4 seconds	40023050
Life_New = RP Waters ACQUITY UPLC HSS T3 C18 with Water:(30:70 MeOH:ACN) and 0.1% Formic Acid	275.8 seconds	40023050
RIKEN = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	390.7 seconds	40023050
Eawag_XBridgeC18 = XBridge C18 3.5u 2.1x50 mm with Water:MeOH and 0.1% Formic Acid	616.2 seconds	40023050
BfG_NTS_RP1 =Agilent Zorbax Eclipse Plus C18 (2.1 mm x 150 mm, 3.5 um) with Water:ACN and 0.1% Formic Acid	696.9 seconds	40023050
HILIC_BDD_2 = Merck SeQuant ZIC-HILIC with ACN(0.1% formic acid):water(16 mM ammonium formate)	93.0 seconds	40023050
UniToyama_Atlantis = RP Waters Atlantis T3 (2.1 x 150 mm, 5 um) with ACN:Water and 0.1% Formic Acid	1157.8 seconds	40023050
BDD_C18 = Hypersil Gold 1.9µm C18 with Water:ACN and 0.1% Formic Acid	404.4 seconds	40023050
UFZ_Phenomenex = Kinetex Core-Shell C18 2.6 um, 3.0 x 100 mm, Phenomenex with Water:MeOH and 0.1% Formic Acid	1394.1 seconds	40023050
SNU_RIKEN_POS = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	435.5 seconds	40023050
RPMMFDA = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	392.0 seconds	40023050
MTBLS87 = Merck SeQuant ZIC-pHILIC column with ACN:Water and :ammonium carbonate	461.9 seconds	40023050
KI_GIAR_zic_HILIC_pH2_7 = Merck SeQuant ZIC-HILIC with ACN:Water and 0.1% FA	463.6 seconds	40023050
Meister zic-pHILIC pH9.3 = Merck SeQuant ZIC-pHILIC column with ACN:Water 5mM NH4Ac pH9.3 and 5mM ammonium acetate in water	12.8 seconds	40023050

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Bornyl formate	CC1(C)C2CCC1(C)C(C2)OC=O	1619.1	Standard polar	33892256
Bornyl formate	CC1(C)C2CCC1(C)C(C2)OC=O	1199.4	Standard non polar	33892256
Bornyl formate	CC1(C)C2CCC1(C)C(C2)OC=O	1271.2	Semi standard non polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Experimental GC-MS	GC-MS Spectrum - Bornyl formate EI-B (Non-derivatized)	splash10-000e-9200000000-d1791aee594f58514eee	2017-09-12	HMDB team, MONA, MassBank	View Spectrum
Experimental GC-MS	GC-MS Spectrum - Bornyl formate EI-B (Non-derivatized)	splash10-000g-9200000000-3baa4e7ab69aa5ef4391	2017-09-12	HMDB team, MONA, MassBank	View Spectrum
Experimental GC-MS	GC-MS Spectrum - Bornyl formate EI-B (Non-derivatized)	splash10-000e-9200000000-d1791aee594f58514eee	2018-05-18	HMDB team, MONA, MassBank	View Spectrum
Experimental GC-MS	GC-MS Spectrum - Bornyl formate EI-B (Non-derivatized)	splash10-000g-9200000000-3baa4e7ab69aa5ef4391	2018-05-18	HMDB team, MONA, MassBank	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Bornyl formate GC-MS (Non-derivatized) - 70eV, Positive	splash10-0a4i-2900000000-bd0e1fcd6db7ebef647c	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Bornyl formate 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 - Bornyl formate 10V, Positive-QTOF	splash10-001i-0900000000-fc0a4d888bcd3a6b1d8e	2016-08-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Bornyl formate 20V, Positive-QTOF	splash10-0019-0900000000-05a99c393b6e6b7ab1d6	2016-08-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Bornyl formate 40V, Positive-QTOF	splash10-00dr-6900000000-461d2b1acc0cec38666d	2016-08-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Bornyl formate 10V, Negative-QTOF	splash10-001i-0900000000-22cbf205b201aed0a8b7	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Bornyl formate 20V, Negative-QTOF	splash10-001i-1900000000-2214f3822c8cc06807d3	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Bornyl formate 40V, Negative-QTOF	splash10-006x-8900000000-a587e24d34df1fc687a4	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Bornyl formate 10V, Positive-QTOF	splash10-052r-0900000000-ad98d1b734fb725c5048	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Bornyl formate 20V, Positive-QTOF	splash10-052f-9800000000-9a682381efcf03934a4d	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Bornyl formate 40V, Positive-QTOF	splash10-052f-9100000000-15f77932dccabe4af17f	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Bornyl formate 10V, Negative-QTOF	splash10-0019-0900000000-c0848552c370ab3cedd3	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Bornyl formate 20V, Negative-QTOF	splash10-0006-9000000000-d948d5d95ae14e701f57	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Bornyl formate 40V, Negative-QTOF	splash10-0006-9100000000-c1347b05a2ede1ff17f0	2021-09-23	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

FDB017541

KNApSAcK ID

C00053348

Chemspider ID

452382

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

518472

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

rw1012681

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 Bornyl formate (HMDB0038245)

MOL for HMDB0038245 (Bornyl formate)

3D MOL for HMDB0038245 (Bornyl formate)

3D SDF for HMDB0038245 (Bornyl formate)

3D-SDF for HMDB0038245 (Bornyl formate)

PDB for HMDB0038245 (Bornyl formate)

3D PDB for HMDB0038245 (Bornyl formate)

SMILES for HMDB0038245 (Bornyl formate)

INCHI for HMDB0038245 (Bornyl formate)

Structure for HMDB0038245 (Bornyl formate)

3D Structure for HMDB0038245 (Bornyl formate)

Predicted Collision Cross Sections

Predicted Retention Times

Underivatized

Predicted Kovats Retention Indices

Underivatized

GC-MS Spectra

MS/MS Spectra