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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2021-09-23 23:22:47 UTC

Update Date

2021-09-23 23:22:47 UTC

HMDB ID

HMDB0303108

Secondary Accession Numbers

None

Metabolite Identification

Common Name

Juniper camphor

Description

Juniper camphor is a member of the class of compounds known as sesquiterpenoids. Sesquiterpenoids are terpenes with three consecutive isoprene units. Juniper camphor is practically insoluble (in water) and an extremely weak basic (essentially neutral) compound (based on its pKa). Juniper camphor can be found in ginger, which makes juniper camphor a potential biomarker for the consumption of this food product.

Structure

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

HMDB0303108
     RDKit          3D
Juniper camphor
 42 43  0  0  0  0  0  0  0  0999 V2000
   -3.8273   -0.4290   -1.3587 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8880    0.1953   -0.3841 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4194    1.3385    0.4008 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6566   -0.2809   -0.2647 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2370   -1.4167   -1.0956 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2027   -1.1331   -1.4699 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0789   -1.0965   -0.2051 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9204   -2.5355    0.3376 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4843   -1.0032   -0.6836 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1700    0.2964   -0.5130 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2102    1.4432   -0.2802 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5350    1.0562    1.0246 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8447    2.2472    1.5808 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5841    0.7193    1.9064 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6159   -0.1494    0.8105 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7697    0.3726    0.7131 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6876   -0.0534   -2.3892 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9023   -0.2177   -1.0846 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7033   -1.5405   -1.3882 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6500    2.1595   -0.3296 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6991    1.7147    1.1250 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3868    1.0289    0.8336 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7885   -1.4615   -2.0808 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3824   -2.3948   -0.6219 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5859   -1.9713   -2.0640 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2393   -0.1975   -2.0270 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9475   -3.2572   -0.4879 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7675   -2.6463    1.0489 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0024   -2.6080    0.9505 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5882   -1.2648   -1.7829 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1532   -1.7792   -0.1981 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8148    0.2698    0.4141 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8233    0.5643   -1.3465 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5139    1.6120   -1.0995 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8289    2.3319   -0.0543 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5320    2.9966    0.7950 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5736    2.8355    2.2157 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0080    2.0105    2.2703 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4135    1.1204    2.8022 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6714   -0.6646    1.8220 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7699    1.4682    0.4668 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3373    0.3204    1.6912 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  2  4  2  3
  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  1  0
 12 13  1  0
 12 14  1  0
 12 15  1  0
 15 16  1  0
 16  4  1  0
 15  7  1  0
  1 17  1  0
  1 18  1  0
  1 19  1  0
  3 20  1  0
  3 21  1  0
  3 22  1  0
  5 23  1  0
  5 24  1  0
  6 25  1  0
  6 26  1  0
  8 27  1  0
  8 28  1  0
  8 29  1  0
  9 30  1  0
  9 31  1  0
 10 32  1  0
 10 33  1  0
 11 34  1  0
 11 35  1  0
 13 36  1  0
 13 37  1  0
 13 38  1  0
 14 39  1  0
 15 40  1  0
 16 41  1  0
 16 42  1  0
M  END

  Mrv0541 02241220482D          

 16 17  0  0  0  0            999 V2000
   -0.7145   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2452   -2.3784    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4706   -2.3784    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
  6 11  1  0  0  0  0
 11 12  1  0  0  0  0
  3 12  1  0  0  0  0
 10 13  1  0  0  0  0
 10 14  1  0  0  0  0
  6 15  1  0  0  0  0
  2 16  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0303108

> <DATABASE_NAME>
hmdb

> <SMILES>
CC(C)=C1CCC2(C)CCCC(C)(O)C2C1

> <INCHI_IDENTIFIER>
InChI=1S/C15H26O/c1-11(2)12-6-9-14(3)7-5-8-15(4,16)13(14)10-12/h13,16H,5-10H2,1-4H3

> <INCHI_KEY>
STRABSCAWZINIF-UHFFFAOYSA-N

> <FORMULA>
C15H26O

> <MOLECULAR_WEIGHT>
222.3663

> <EXACT_MASS>
222.198365454

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_AVERAGE_POLARIZABILITY>
27.526910012115003

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
1,4a-dimethyl-7-(propan-2-ylidene)-decahydronaphthalen-1-ol

> <ALOGPS_LOGP>
4.07

> <JCHEM_LOGP>
3.508090153

> <ALOGPS_LOGS>
-3.40

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-0.452520043664851

> <JCHEM_POLAR_SURFACE_AREA>
20.23

> <JCHEM_REFRACTIVITY>
69.0904

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
8.89e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
1,4a-dimethyl-7-(propan-2-ylidene)-hexahydro-2H-naphthalen-1-ol

> <JCHEM_VEBER_RULE>
1

$$$$

HMDB0303108
     RDKit          3D
Juniper camphor
 42 43  0  0  0  0  0  0  0  0999 V2000
   -3.8273   -0.4290   -1.3587 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8880    0.1953   -0.3841 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4194    1.3385    0.4008 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6566   -0.2809   -0.2647 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2370   -1.4167   -1.0956 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2027   -1.1331   -1.4699 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0789   -1.0965   -0.2051 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9204   -2.5355    0.3376 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4843   -1.0032   -0.6836 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1700    0.2964   -0.5130 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2102    1.4432   -0.2802 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5350    1.0562    1.0246 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8447    2.2472    1.5808 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5841    0.7193    1.9064 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6159   -0.1494    0.8105 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7697    0.3726    0.7131 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6876   -0.0534   -2.3892 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9023   -0.2177   -1.0846 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7033   -1.5405   -1.3882 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6500    2.1595   -0.3296 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6991    1.7147    1.1250 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3868    1.0289    0.8336 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7885   -1.4615   -2.0808 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3824   -2.3948   -0.6219 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5859   -1.9713   -2.0640 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2393   -0.1975   -2.0270 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9475   -3.2572   -0.4879 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7675   -2.6463    1.0489 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0024   -2.6080    0.9505 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5882   -1.2648   -1.7829 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1532   -1.7792   -0.1981 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8148    0.2698    0.4141 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8233    0.5643   -1.3465 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5139    1.6120   -1.0995 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8289    2.3319   -0.0543 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5320    2.9966    0.7950 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5736    2.8355    2.2157 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0080    2.0105    2.2703 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4135    1.1204    2.8022 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6714   -0.6646    1.8220 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7699    1.4682    0.4668 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3373    0.3204    1.6912 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  2  4  2  3
  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  1  0
 12 13  1  0
 12 14  1  0
 12 15  1  0
 15 16  1  0
 16  4  1  0
 15  7  1  0
  1 17  1  0
  1 18  1  0
  1 19  1  0
  3 20  1  0
  3 21  1  0
  3 22  1  0
  5 23  1  0
  5 24  1  0
  6 25  1  0
  6 26  1  0
  8 27  1  0
  8 28  1  0
  8 29  1  0
  9 30  1  0
  9 31  1  0
 10 32  1  0
 10 33  1  0
 11 34  1  0
 11 35  1  0
 13 36  1  0
 13 37  1  0
 13 38  1  0
 14 39  1  0
 15 40  1  0
 16 41  1  0
 16 42  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      -1.334  -2.310   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       0.000  -3.080   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       1.334  -2.310   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       1.334  -0.770   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       2.667   0.000   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       4.001  -0.770   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       5.335   0.000   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       6.668  -0.770   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       6.668  -2.310   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       5.335  -3.080   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       4.001  -2.310   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       2.667  -3.080   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       6.058  -4.440   0.000  0.00  0.00           C+0
HETATM   14  O   UNK     0       4.612  -4.440   0.000  0.00  0.00           O+0
HETATM   15  C   UNK     0       4.001   0.770   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       0.000  -4.620   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3   16                                                  
CONECT    3    2    4   12                                                  
CONECT    4    3    5                                                       
CONECT    5    4    6                                                       
CONECT    6    5    7   11   15                                             
CONECT    7    6    8                                                       
CONECT    8    7    9                                                       
CONECT    9    8   10                                                       
CONECT   10    9   11   13   14                                             
CONECT   11   10    6   12                                                  
CONECT   12   11    3                                                       
CONECT   13   10                                                            
CONECT   14   10                                                            
CONECT   15    6                                                            
CONECT   16    2                                                            
MASTER        0    0    0    0    0    0    0    0   16    0   34    0
END

COMPND    HMDB0303108
HETATM    1  C1  UNL     1      -3.827  -0.429  -1.359  1.00  0.00           C  
HETATM    2  C2  UNL     1      -2.888   0.195  -0.384  1.00  0.00           C  
HETATM    3  C3  UNL     1      -3.419   1.339   0.401  1.00  0.00           C  
HETATM    4  C4  UNL     1      -1.657  -0.281  -0.265  1.00  0.00           C  
HETATM    5  C5  UNL     1      -1.237  -1.417  -1.096  1.00  0.00           C  
HETATM    6  C6  UNL     1       0.203  -1.133  -1.470  1.00  0.00           C  
HETATM    7  C7  UNL     1       1.079  -1.097  -0.205  1.00  0.00           C  
HETATM    8  C8  UNL     1       0.920  -2.536   0.338  1.00  0.00           C  
HETATM    9  C9  UNL     1       2.484  -1.003  -0.684  1.00  0.00           C  
HETATM   10  C10 UNL     1       3.170   0.296  -0.513  1.00  0.00           C  
HETATM   11  C11 UNL     1       2.210   1.443  -0.280  1.00  0.00           C  
HETATM   12  C12 UNL     1       1.535   1.056   1.025  1.00  0.00           C  
HETATM   13  C13 UNL     1       0.845   2.247   1.581  1.00  0.00           C  
HETATM   14  O1  UNL     1       2.584   0.719   1.906  1.00  0.00           O  
HETATM   15  C14 UNL     1       0.616  -0.149   0.811  1.00  0.00           C  
HETATM   16  C15 UNL     1      -0.770   0.373   0.713  1.00  0.00           C  
HETATM   17  H1  UNL     1      -3.688  -0.053  -2.389  1.00  0.00           H  
HETATM   18  H2  UNL     1      -4.902  -0.218  -1.085  1.00  0.00           H  
HETATM   19  H3  UNL     1      -3.703  -1.541  -1.388  1.00  0.00           H  
HETATM   20  H4  UNL     1      -3.650   2.160  -0.330  1.00  0.00           H  
HETATM   21  H5  UNL     1      -2.699   1.715   1.125  1.00  0.00           H  
HETATM   22  H6  UNL     1      -4.387   1.029   0.834  1.00  0.00           H  
HETATM   23  H7  UNL     1      -1.788  -1.461  -2.081  1.00  0.00           H  
HETATM   24  H8  UNL     1      -1.382  -2.395  -0.622  1.00  0.00           H  
HETATM   25  H9  UNL     1       0.586  -1.971  -2.064  1.00  0.00           H  
HETATM   26  H10 UNL     1       0.239  -0.197  -2.027  1.00  0.00           H  
HETATM   27  H11 UNL     1       0.948  -3.257  -0.488  1.00  0.00           H  
HETATM   28  H12 UNL     1       1.768  -2.646   1.049  1.00  0.00           H  
HETATM   29  H13 UNL     1      -0.002  -2.608   0.950  1.00  0.00           H  
HETATM   30  H14 UNL     1       2.588  -1.265  -1.783  1.00  0.00           H  
HETATM   31  H15 UNL     1       3.153  -1.779  -0.198  1.00  0.00           H  
HETATM   32  H16 UNL     1       3.815   0.270   0.414  1.00  0.00           H  
HETATM   33  H17 UNL     1       3.823   0.564  -1.346  1.00  0.00           H  
HETATM   34  H18 UNL     1       1.514   1.612  -1.100  1.00  0.00           H  
HETATM   35  H19 UNL     1       2.829   2.332  -0.054  1.00  0.00           H  
HETATM   36  H20 UNL     1       0.532   2.997   0.795  1.00  0.00           H  
HETATM   37  H21 UNL     1       1.574   2.835   2.216  1.00  0.00           H  
HETATM   38  H22 UNL     1       0.008   2.010   2.270  1.00  0.00           H  
HETATM   39  H23 UNL     1       2.414   1.120   2.802  1.00  0.00           H  
HETATM   40  H24 UNL     1       0.671  -0.665   1.822  1.00  0.00           H  
HETATM   41  H25 UNL     1      -0.770   1.468   0.467  1.00  0.00           H  
HETATM   42  H26 UNL     1      -1.337   0.320   1.691  1.00  0.00           H  
CONECT    1    2   17   18   19
CONECT    2    3    4    4
CONECT    3   20   21   22
CONECT    4    5   16
CONECT    5    6   23   24
CONECT    6    7   25   26
CONECT    7    8    9   15
CONECT    8   27   28   29
CONECT    9   10   30   31
CONECT   10   11   32   33
CONECT   11   12   34   35
CONECT   12   13   14   15
CONECT   13   36   37   38
CONECT   14   39
CONECT   15   16   40
CONECT   16   41   42
END

HMDB0303108
     RDKit          3D
Juniper camphor
 42 43  0  0  0  0  0  0  0  0999 V2000
   -3.8273   -0.4290   -1.3587 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8880    0.1953   -0.3841 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4194    1.3385    0.4008 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6566   -0.2809   -0.2647 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2370   -1.4167   -1.0956 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2027   -1.1331   -1.4699 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0789   -1.0965   -0.2051 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9204   -2.5355    0.3376 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4843   -1.0032   -0.6836 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1700    0.2964   -0.5130 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2102    1.4432   -0.2802 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5350    1.0562    1.0246 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8447    2.2472    1.5808 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5841    0.7193    1.9064 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6159   -0.1494    0.8105 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7697    0.3726    0.7131 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6876   -0.0534   -2.3892 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9023   -0.2177   -1.0846 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7033   -1.5405   -1.3882 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6500    2.1595   -0.3296 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6991    1.7147    1.1250 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3868    1.0289    0.8336 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7885   -1.4615   -2.0808 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3824   -2.3948   -0.6219 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5859   -1.9713   -2.0640 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2393   -0.1975   -2.0270 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9475   -3.2572   -0.4879 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7675   -2.6463    1.0489 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0024   -2.6080    0.9505 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5882   -1.2648   -1.7829 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1532   -1.7792   -0.1981 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8148    0.2698    0.4141 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8233    0.5643   -1.3465 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5139    1.6120   -1.0995 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8289    2.3319   -0.0543 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5320    2.9966    0.7950 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5736    2.8355    2.2157 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0080    2.0105    2.2703 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4135    1.1204    2.8022 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6714   -0.6646    1.8220 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7699    1.4682    0.4668 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3373    0.3204    1.6912 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  2  4  2  3
  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  1  0
 12 13  1  0
 12 14  1  0
 12 15  1  0
 15 16  1  0
 16  4  1  0
 15  7  1  0
  1 17  1  0
  1 18  1  0
  1 19  1  0
  3 20  1  0
  3 21  1  0
  3 22  1  0
  5 23  1  0
  5 24  1  0
  6 25  1  0
  6 26  1  0
  8 27  1  0
  8 28  1  0
  8 29  1  0
  9 30  1  0
  9 31  1  0
 10 32  1  0
 10 33  1  0
 11 34  1  0
 11 35  1  0
 13 36  1  0
 13 37  1  0
 13 38  1  0
 14 39  1  0
 15 40  1  0
 16 41  1  0
 16 42  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Not Available

Chemical Formula

C₁₅H₂₆O

Average Molecular Weight

222.3663

Monoisotopic Molecular Weight

222.198365454

IUPAC Name

1,4a-dimethyl-7-(propan-2-ylidene)-decahydronaphthalen-1-ol

Traditional Name

1,4a-dimethyl-7-(propan-2-ylidene)-hexahydro-2H-naphthalen-1-ol

CAS Registry Number

Not Available

SMILES

CC(C)=C1CCC2(C)CCCC(C)(O)C2C1

InChI Identifier

InChI=1S/C15H26O/c1-11(2)12-6-9-14(3)7-5-8-15(4,16)13(14)10-12/h13,16H,5-10H2,1-4H3

InChI Key

STRABSCAWZINIF-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as sesquiterpenoids. These are terpenes with three consecutive isoprene units.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Prenol lipids

Sub Class

Sesquiterpenoids

Direct Parent

Sesquiterpenoids

Alternative Parents

Substituents

Sesquiterpenoid
Tertiary alcohol
Cyclic alcohol
Organic oxygen compound
Hydrocarbon derivative
Organooxygen compound
Alcohol
Aliphatic homopolycyclic compound

Molecular Framework

Aliphatic homopolycyclic compounds

External Descriptors

Not Available

Ontology

Not Available

Exogenous (HMDB: HMDB0303108)

Food

Herb and spice

Spice

Ginger (FooDB: FOOD00206)

Process

Not Available

Role

Not Available

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
logP	4.07	ALOGPS
logP	3.51	ChemAxon
logS	-3.4	ALOGPS
pKa (Strongest Basic)	-0.45	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	1	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	20.23 Å²	ChemAxon
Rotatable Bond Count	0	ChemAxon
Refractivity	69.09 m³·mol⁻¹	ChemAxon
Polarizability	27.53 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
AllCCS	[M+H]+	153.81	32859911
AllCCS	[M+H-H2O]+	150.056	32859911
AllCCS	[M+Na]+	158.306	32859911
AllCCS	[M+NH4]+	157.301	32859911
AllCCS	[M-H]-	162.018	32859911
AllCCS	[M+Na-2H]-	162.663	32859911
AllCCS	[M+HCOO]-	163.479	32859911
DeepCCS	[M+H]+	156.58	30932474
DeepCCS	[M-H]-	154.222	30932474
DeepCCS	[M-2H]-	188.364	30932474
DeepCCS	[M+Na]+	163.51	30932474

Predicted Kovats Retention Indices

Not Available

Spectra

MS/MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Juniper camphor 10V, Positive-QTOF	splash10-0ab9-0290000000-e24a3c10dde387f276b0	2016-06-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Juniper camphor 20V, Positive-QTOF	splash10-0c00-3950000000-328a6d3563bc7ad5c0ba	2016-06-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Juniper camphor 40V, Positive-QTOF	splash10-0fri-9700000000-8d123aba04caae8ae0b1	2016-06-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Juniper camphor 10V, Negative-QTOF	splash10-00di-0090000000-c52a1d52d5ed6f784d0b	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Juniper camphor 20V, Negative-QTOF	splash10-00di-0190000000-2fcf7ff46490f937ca6b	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Juniper camphor 40V, Negative-QTOF	splash10-0a70-2940000000-b813a3f285b6fd048848	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Juniper camphor 10V, Positive-QTOF	splash10-06z9-0930000000-58a4f4883f5531ab979b	2021-10-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Juniper camphor 20V, Positive-QTOF	splash10-0awi-5920000000-51aef5914992773a984c	2021-10-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Juniper camphor 40V, Positive-QTOF	splash10-014l-9000000000-2edba837f9e4dd143aa3	2021-10-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Juniper camphor 10V, Negative-QTOF	splash10-00di-0090000000-ab61d8a2af41e6ed2e49	2021-10-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Juniper camphor 20V, Negative-QTOF	splash10-00di-0090000000-ab61d8a2af41e6ed2e49	2021-10-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Juniper camphor 40V, Negative-QTOF	splash10-00di-0190000000-3d0f91c96d0fc16f5de7	2021-10-21	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Not Available

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

FDB007804

KNApSAcK ID

Not Available

Chemspider ID

454644

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

521214

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

Not Available

Showing metabocard for Juniper camphor (HMDB0303108)

MOL for HMDB0303108 (Juniper camphor)

3D MOL for HMDB0303108 (Juniper camphor)

3D SDF for HMDB0303108 (Juniper camphor)

3D-SDF for HMDB0303108 (Juniper camphor)

PDB for HMDB0303108 (Juniper camphor)

3D PDB for HMDB0303108 (Juniper camphor)

SMILES for HMDB0303108 (Juniper camphor)

INCHI for HMDB0303108 (Juniper camphor)

Structure for HMDB0303108 (Juniper camphor)

3D Structure for HMDB0303108 (Juniper camphor)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

MS/MS Spectra