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Showing metabocard for Bornyl formate (HMDB0038245)

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Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2012-09-11 23:31:51 UTC
Update Date2022-03-07 02:55:41 UTC
HMDB IDHMDB0038245
Secondary Accession Numbers
  • HMDB38245
Metabolite Identification
Common NameBornyl formate
DescriptionBornyl 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
Data?1563863164
MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0038245 (Bornyl formate)


  Mrv0541 02241218432D          

 13 14  0  0  0  0            999 V2000
   -0.7650    1.6895    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1519    0.9621    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1096    1.2299    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6499   -0.5288    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1519    0.1587    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6499    0.6951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0384    1.4977    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6507    1.1531    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1096    0.5416    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6507   -0.1091    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9177   -0.8733    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6043   -1.2362    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7618   -1.6895    0.0000 O   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
  2  5  1  0  0  0  0
  2  8  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5 10  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
M  END
Download

3D MOL for HMDB0038245 (Bornyl formate)

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
Download

3D SDF for HMDB0038245 (Bornyl formate)


  Mrv0541 02241218432D          

 13 14  0  0  0  0            999 V2000
   -0.7650    1.6895    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1519    0.9621    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1096    1.2299    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6499   -0.5288    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1519    0.1587    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6499    0.6951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0384    1.4977    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6507    1.1531    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1096    0.5416    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6507   -0.1091    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9177   -0.8733    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6043   -1.2362    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7618   -1.6895    0.0000 O   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
  2  5  1  0  0  0  0
  2  8  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5 10  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
M  END
> <DATABASE_ID>
HMDB0038245

> <DATABASE_NAME>
hmdb

> <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

> <FORMULA>
C11H18O2

> <MOLECULAR_WEIGHT>
182.2594

> <EXACT_MASS>
182.13067982

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_AVERAGE_POLARIZABILITY>
20.62263647642586

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

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

> <ALOGPS_LOGP>
3.34

> <JCHEM_LOGP>
2.3818845866666667

> <ALOGPS_LOGS>
-3.07

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-6.826446647188969

> <JCHEM_POLAR_SURFACE_AREA>
26.3

> <JCHEM_REFRACTIVITY>
49.975300000000004

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.56e-01 g/l

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

> <JCHEM_VEBER_RULE>
1

$$$$
Download

3D-SDF for HMDB0038245 (Bornyl formate)

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
Download

PDB for HMDB0038245 (Bornyl formate)

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
Download

3D PDB for HMDB0038245 (Bornyl formate)

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
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SMILES for HMDB0038245 (Bornyl formate)

CC1(C)C2CCC1(C)C(C2)OC=O
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INCHI for HMDB0038245 (Bornyl formate)

InChI=1S/C11H18O2/c1-10(2)8-4-5-11(10,3)9(6-8)13-7-12/h7-9H,4-6H2,1-3H3
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View in JSmolView Stereo Labels
Synonyms
ValueSource
Bornyl formic acidGenerator
1,7,7-Trimethyl-formateendo-bicyclo(2.2.1)heptan-2-olHMDB
1,7,7-Trimethyl-formateendo-bicyclo[2.2.1]heptan-2-olHMDB
2-Camphanyl formateHMDB
Borneol, formateHMDB
Bornyl methanoateHMDB
endo-1,7,7-trimethylbicyclo(2.2.1)Hept-2-yl formateHMDB
endo-1,7,7-trimethylbicyclo(2.2.1)Heptan-2-yl formateHMDB
endo-2-Bornanyl formateHMDB
EndoisobornylformateHMDB
FEMA 2161HMDB
1,7,7-Trimethylbicyclo[2.2.1]heptan-2-yl formic acidGenerator
Isobornyl formic acidGenerator
Chemical FormulaC11H18O2
Average Molecular Weight182.2594
Monoisotopic Molecular Weight182.13067982
IUPAC Name1,7,7-trimethylbicyclo[2.2.1]heptan-2-yl formate
Traditional Name1,7,7-trimethylbicyclo[2.2.1]heptan-2-yl formate
CAS Registry Number7492-41-3
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 KeyRDWUNORUTVEHJF-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.
KingdomOrganic compounds
Super ClassLipids and lipid-like molecules
ClassPrenol lipids
Sub ClassMonoterpenoids
Direct ParentBicyclic 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 FrameworkAliphatic homopolycyclic compounds
External DescriptorsNot Available
Ontology
Physiological effect
Organoleptic effect
Disposition
Biological locationRoute of exposureSource
Process
Naturally occurring process
Role
Biological roleIndustrial application
Physical Properties
StateNot Available
Experimental Molecular Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling Point225.00 to 230.00 °C. @ 760.00 mm HgThe Good Scents Company Information System
Water Solubility0The Good Scents Company Information System
LogP3.193 (est)The Good Scents Company Information System
Experimental Chromatographic PropertiesNot Available
Predicted Molecular Properties
PropertyValueSource
Water Solubility0.16 g/LALOGPS
logP3.34ALOGPS
logP2.38ChemAxon
logS-3.1ALOGPS
pKa (Strongest Basic)-6.8ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count1ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area26.3 ŲChemAxon
Rotatable Bond Count2ChemAxon
Refractivity49.98 m³·mol⁻¹ChemAxon
Polarizability20.62 ųChemAxon
Number of Rings2ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleNoChemAxon
Predicted Chromatographic Properties

Predicted Collision Cross Sections

PredictorAdduct TypeCCS Value (Å2)Reference
DarkChem[M+H]+140.75331661259
DarkChem[M-H]-135.92631661259
DeepCCS[M+H]+143.98830932474
DeepCCS[M-H]-141.36430932474
DeepCCS[M-2H]-177.36830932474
DeepCCS[M+Na]+152.90630932474
AllCCS[M+H]+141.932859911
AllCCS[M+H-H2O]+138.032859911
AllCCS[M+NH4]+145.632859911
AllCCS[M+Na]+146.732859911
AllCCS[M-H]-144.532859911
AllCCS[M+Na-2H]-145.332859911
AllCCS[M+HCOO]-146.432859911

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
Bornyl formateCC1(C)C2CCC1(C)C(C2)OC=O1619.1Standard polar33892256
Bornyl formateCC1(C)C2CCC1(C)C(C2)OC=O1199.4Standard non polar33892256
Bornyl formateCC1(C)C2CCC1(C)C(C2)OC=O1271.2Semi standard non polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Experimental GC-MSGC-MS Spectrum - Bornyl formate EI-B (Non-derivatized)splash10-000e-9200000000-d1791aee594f58514eee2017-09-12HMDB team, MONA, MassBankView Spectrum
Experimental GC-MSGC-MS Spectrum - Bornyl formate EI-B (Non-derivatized)splash10-000g-9200000000-3baa4e7ab69aa5ef43912017-09-12HMDB team, MONA, MassBankView Spectrum
Experimental GC-MSGC-MS Spectrum - Bornyl formate EI-B (Non-derivatized)splash10-000e-9200000000-d1791aee594f58514eee2018-05-18HMDB team, MONA, MassBankView Spectrum
Experimental GC-MSGC-MS Spectrum - Bornyl formate EI-B (Non-derivatized)splash10-000g-9200000000-3baa4e7ab69aa5ef43912018-05-18HMDB team, MONA, MassBankView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Bornyl formate GC-MS (Non-derivatized) - 70eV, Positivesplash10-0a4i-2900000000-bd0e1fcd6db7ebef647c2017-09-01Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Bornyl formate GC-MS (Non-derivatized) - 70eV, PositiveNot Available2021-10-12Wishart LabView Spectrum

MS/MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Bornyl formate 10V, Positive-QTOFsplash10-001i-0900000000-fc0a4d888bcd3a6b1d8e2016-08-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Bornyl formate 20V, Positive-QTOFsplash10-0019-0900000000-05a99c393b6e6b7ab1d62016-08-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Bornyl formate 40V, Positive-QTOFsplash10-00dr-6900000000-461d2b1acc0cec38666d2016-08-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Bornyl formate 10V, Negative-QTOFsplash10-001i-0900000000-22cbf205b201aed0a8b72016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Bornyl formate 20V, Negative-QTOFsplash10-001i-1900000000-2214f3822c8cc06807d32016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Bornyl formate 40V, Negative-QTOFsplash10-006x-8900000000-a587e24d34df1fc687a42016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Bornyl formate 10V, Positive-QTOFsplash10-052r-0900000000-ad98d1b734fb725c50482021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Bornyl formate 20V, Positive-QTOFsplash10-052f-9800000000-9a682381efcf03934a4d2021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Bornyl formate 40V, Positive-QTOFsplash10-052f-9100000000-15f77932dccabe4af17f2021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Bornyl formate 10V, Negative-QTOFsplash10-0019-0900000000-c0848552c370ab3cedd32021-09-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Bornyl formate 20V, Negative-QTOFsplash10-0006-9000000000-d948d5d95ae14e701f572021-09-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Bornyl formate 40V, Negative-QTOFsplash10-0006-9100000000-c1347b05a2ede1ff17f02021-09-23Wishart LabView Spectrum
Biological Properties
Cellular Locations
  • Extracellular
  • Membrane
Biospecimen LocationsNot Available
Tissue LocationsNot Available
Pathways
Normal Concentrations
Not Available
Abnormal Concentrations
Not Available
Associated Disorders and Diseases
Disease ReferencesNone
Associated OMIM IDsNone
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FooDB IDFDB017541
KNApSAcK IDC00053348
Chemspider ID452382
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound518472
PDB IDNot Available
ChEBI IDNot Available
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB IDNot Available
Good Scents IDrw1012681
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Not Available
General References
  1. Simons K, Toomre D: Lipid rafts and signal transduction. Nat Rev Mol Cell Biol. 2000 Oct;1(1):31-9. [PubMed:11413487 ]
  2. 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 ]
  3. 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 ]
  4. 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 ]
  5. (). Yannai, Shmuel. (2004) Dictionary of food compounds with CD-ROM: Additives, flavors, and ingredients. Boca Raton: Chapman & Hall/CRC.. .
  6. Gunstone, Frank D., John L. Harwood, and Albert J. Dijkstra (2007). The lipid handbook with CD-ROM. CRC Press.