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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2021-09-24 02:48:39 UTC

Update Date

2021-09-24 02:48:39 UTC

HMDB ID

HMDB0303559

Secondary Accession Numbers

None

Metabolite Identification

Common Name

Anymol

Description

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

Structure

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

HMDB0303559
     RDKit          3D
Anymol
 42 42  0  0  0  0  0  0  0  0999 V2000
    4.5114   -1.1878    0.5795 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4780   -0.1171    0.1989 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9725    0.7575    1.2793 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1638   -0.0137   -1.0634 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2402    0.8660   -1.7476 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9397    1.2111   -1.0923 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0934   -0.0278   -0.9019 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.1526   -0.5764   -2.3255 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7730   -1.0254   -0.2459 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2303    0.2410   -0.2966 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.1711    0.8708    1.0698 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5776    1.3148    1.3608 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4854    0.3447    1.3276 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9304    0.5610    1.5842 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9662   -1.0174    1.0108 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1005   -0.9865   -0.2175 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5265   -0.8275    0.3320 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3111   -2.0684   -0.0645 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3721   -1.4873    1.6184 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9637    0.5107    1.5686 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0359    1.8045    0.9430 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6419    0.6495    2.1908 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7081   -0.7365   -1.7474 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0829    0.5642   -2.8197 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7790    1.8670   -1.8608 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3980    1.8465   -1.8696 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0286    1.7326   -0.1569 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8757   -1.4198   -2.1832 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7608   -1.0095   -2.7329 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6445    0.1712   -2.9557 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6639   -1.9145   -0.6597 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7947    0.9577   -0.9652 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8325    0.1004    1.8144 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5531    1.7744    1.1245 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8729    2.3117    1.5809 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4733   -0.0209    0.7837 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2448    1.5969    1.4696 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2557    0.1941    2.5791 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3000   -1.3145    1.8641 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7802   -1.7597    0.9273 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4244   -1.8902   -0.2061 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7787   -1.0665   -1.0950 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  1
  7 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 13 15  1  0
 15 16  1  0
 16 10  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
  4 23  1  0
  5 24  1  0
  5 25  1  0
  6 26  1  0
  6 27  1  0
  8 28  1  0
  8 29  1  0
  8 30  1  0
  9 31  1  0
 10 32  1  6
 11 33  1  0
 11 34  1  0
 12 35  1  0
 14 36  1  0
 14 37  1  0
 14 38  1  0
 15 39  1  0
 15 40  1  0
 16 41  1  0
 16 42  1  0
M  END

  Mrv0541 02241208472D          

 17 17  0  0  0  0            999 V2000
   -5.1268   -1.0902    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8413   -1.5027    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8413   -2.3277    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1268   -2.7402    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4123   -2.3277    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4123   -1.5027    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.6978   -1.0902    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.9834   -1.5027    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2689   -1.0902    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5544   -1.5027    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8400   -1.0902    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5557   -2.7402    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6978   -0.2652    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4123   -0.6777    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1255   -1.5027    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8400   -0.2652    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6978   -1.9152    0.0000 H   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
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  1  6  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  2  0  0  0  0
  3 12  1  0  0  0  0
  6  7  1  0  0  0  0
  7 13  1  1  0  0  0
  7 14  1  6  0  0  0
 11 15  1  0  0  0  0
 11 16  1  0  0  0  0
  6 17  1  1  0  0  0
M  END
> <DATABASE_ID>
HMDB0303559

> <DATABASE_NAME>
hmdb

> <SMILES>
[H][C@@]1(CCC(C)=CC1)[C@](C)(O)CCC=C(C)C

> <INCHI_IDENTIFIER>
InChI=1S/C15H26O/c1-12(2)6-5-11-15(4,16)14-9-7-13(3)8-10-14/h6-7,14,16H,5,8-11H2,1-4H3/t14-,15-/m1/s1

> <INCHI_KEY>
RGZSQWQPBWRIAQ-HUUCEWRRSA-N

> <FORMULA>
C15H26O

> <MOLECULAR_WEIGHT>
222.3663

> <EXACT_MASS>
222.198365454

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_AVERAGE_POLARIZABILITY>
28.354438756348262

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(2R)-6-methyl-2-[(1S)-4-methylcyclohex-3-en-1-yl]hept-5-en-2-ol

> <ALOGPS_LOGP>
4.76

> <JCHEM_LOGP>
3.911965512666667

> <ALOGPS_LOGS>
-3.48

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-0.4708710633739094

> <JCHEM_POLAR_SURFACE_AREA>
20.23

> <JCHEM_REFRACTIVITY>
72.1875

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
7.29e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2R)-6-methyl-2-[(1S)-4-methylcyclohex-3-en-1-yl]hept-5-en-2-ol

> <JCHEM_VEBER_RULE>
1

$$$$

HMDB0303559
     RDKit          3D
Anymol
 42 42  0  0  0  0  0  0  0  0999 V2000
    4.5114   -1.1878    0.5795 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4780   -0.1171    0.1989 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9725    0.7575    1.2793 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1638   -0.0137   -1.0634 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2402    0.8660   -1.7476 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9397    1.2111   -1.0923 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0934   -0.0278   -0.9019 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.1526   -0.5764   -2.3255 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7730   -1.0254   -0.2459 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2303    0.2410   -0.2966 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.1711    0.8708    1.0698 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5776    1.3148    1.3608 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4854    0.3447    1.3276 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9304    0.5610    1.5842 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9662   -1.0174    1.0108 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1005   -0.9865   -0.2175 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5265   -0.8275    0.3320 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3111   -2.0684   -0.0645 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3721   -1.4873    1.6184 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9637    0.5107    1.5686 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0359    1.8045    0.9430 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6419    0.6495    2.1908 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7081   -0.7365   -1.7474 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0829    0.5642   -2.8197 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7790    1.8670   -1.8608 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3980    1.8465   -1.8696 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0286    1.7326   -0.1569 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8757   -1.4198   -2.1832 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7608   -1.0095   -2.7329 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6445    0.1712   -2.9557 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6639   -1.9145   -0.6597 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7947    0.9577   -0.9652 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8325    0.1004    1.8144 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5531    1.7744    1.1245 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8729    2.3117    1.5809 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4733   -0.0209    0.7837 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2448    1.5969    1.4696 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2557    0.1941    2.5791 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3000   -1.3145    1.8641 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7802   -1.7597    0.9273 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4244   -1.8902   -0.2061 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7787   -1.0665   -1.0950 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  1
  7 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 13 15  1  0
 15 16  1  0
 16 10  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
  4 23  1  0
  5 24  1  0
  5 25  1  0
  6 26  1  0
  6 27  1  0
  8 28  1  0
  8 29  1  0
  8 30  1  0
  9 31  1  0
 10 32  1  6
 11 33  1  0
 11 34  1  0
 12 35  1  0
 14 36  1  0
 14 37  1  0
 14 38  1  0
 15 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      -9.570  -2.035   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0     -10.904  -2.805   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0     -10.904  -4.345   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -9.570  -5.115   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -8.236  -4.345   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -8.236  -2.805   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -6.903  -2.035   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -5.569  -2.805   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -4.235  -2.035   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      -2.902  -2.805   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      -1.568  -2.035   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0     -12.237  -5.115   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      -6.903  -0.495   0.000  0.00  0.00           C+0
HETATM   14  O   UNK     0      -8.236  -1.265   0.000  0.00  0.00           O+0
HETATM   15  C   UNK     0      -0.234  -2.805   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      -1.568  -0.495   0.000  0.00  0.00           C+0
HETATM   17  H   UNK     0      -6.903  -3.575   0.000  0.00  0.00           H+0
CONECT    1    2    6                                                       
CONECT    2    1    3                                                       
CONECT    3    2    4   12                                                  
CONECT    4    3    5                                                       
CONECT    5    4    6                                                       
CONECT    6    5    1    7   17                                             
CONECT    7    8    6   13   14                                             
CONECT    8    7    9                                                       
CONECT    9    8   10                                                       
CONECT   10    9   11                                                       
CONECT   11   10   15   16                                                  
CONECT   12    3                                                            
CONECT   13    7                                                            
CONECT   14    7                                                            
CONECT   15   11                                                            
CONECT   16   11                                                            
CONECT   17    6                                                            
MASTER        0    0    0    0    0    0    0    0   17    0   34    0
END

COMPND    HMDB0303559
HETATM    1  C1  UNL     1       4.511  -1.188   0.579  1.00  0.00           C  
HETATM    2  C2  UNL     1       3.478  -0.117   0.199  1.00  0.00           C  
HETATM    3  C3  UNL     1       2.972   0.757   1.279  1.00  0.00           C  
HETATM    4  C4  UNL     1       3.164  -0.014  -1.063  1.00  0.00           C  
HETATM    5  C5  UNL     1       2.240   0.866  -1.748  1.00  0.00           C  
HETATM    6  C6  UNL     1       0.940   1.211  -1.092  1.00  0.00           C  
HETATM    7  C7  UNL     1       0.093  -0.028  -0.902  1.00  0.00           C  
HETATM    8  C8  UNL     1      -0.153  -0.576  -2.325  1.00  0.00           C  
HETATM    9  O1  UNL     1       0.773  -1.025  -0.246  1.00  0.00           O  
HETATM   10  C9  UNL     1      -1.230   0.241  -0.297  1.00  0.00           C  
HETATM   11  C10 UNL     1      -1.171   0.871   1.070  1.00  0.00           C  
HETATM   12  C11 UNL     1      -2.578   1.315   1.361  1.00  0.00           C  
HETATM   13  C12 UNL     1      -3.485   0.345   1.328  1.00  0.00           C  
HETATM   14  C13 UNL     1      -4.930   0.561   1.584  1.00  0.00           C  
HETATM   15  C14 UNL     1      -2.966  -1.017   1.011  1.00  0.00           C  
HETATM   16  C15 UNL     1      -2.100  -0.987  -0.218  1.00  0.00           C  
HETATM   17  H1  UNL     1       5.527  -0.827   0.332  1.00  0.00           H  
HETATM   18  H2  UNL     1       4.311  -2.068  -0.065  1.00  0.00           H  
HETATM   19  H3  UNL     1       4.372  -1.487   1.618  1.00  0.00           H  
HETATM   20  H4  UNL     1       1.964   0.511   1.569  1.00  0.00           H  
HETATM   21  H5  UNL     1       3.036   1.805   0.943  1.00  0.00           H  
HETATM   22  H6  UNL     1       3.642   0.649   2.191  1.00  0.00           H  
HETATM   23  H7  UNL     1       3.708  -0.737  -1.747  1.00  0.00           H  
HETATM   24  H8  UNL     1       2.083   0.564  -2.820  1.00  0.00           H  
HETATM   25  H9  UNL     1       2.779   1.867  -1.861  1.00  0.00           H  
HETATM   26  H10 UNL     1       0.398   1.847  -1.870  1.00  0.00           H  
HETATM   27  H11 UNL     1       1.029   1.733  -0.157  1.00  0.00           H  
HETATM   28  H12 UNL     1      -0.876  -1.420  -2.183  1.00  0.00           H  
HETATM   29  H13 UNL     1       0.761  -1.010  -2.733  1.00  0.00           H  
HETATM   30  H14 UNL     1      -0.645   0.171  -2.956  1.00  0.00           H  
HETATM   31  H15 UNL     1       0.664  -1.915  -0.660  1.00  0.00           H  
HETATM   32  H16 UNL     1      -1.795   0.958  -0.965  1.00  0.00           H  
HETATM   33  H17 UNL     1      -0.833   0.100   1.814  1.00  0.00           H  
HETATM   34  H18 UNL     1      -0.553   1.774   1.125  1.00  0.00           H  
HETATM   35  H19 UNL     1      -2.873   2.312   1.581  1.00  0.00           H  
HETATM   36  H20 UNL     1      -5.473  -0.021   0.784  1.00  0.00           H  
HETATM   37  H21 UNL     1      -5.245   1.597   1.470  1.00  0.00           H  
HETATM   38  H22 UNL     1      -5.256   0.194   2.579  1.00  0.00           H  
HETATM   39  H23 UNL     1      -2.300  -1.314   1.864  1.00  0.00           H  
HETATM   40  H24 UNL     1      -3.780  -1.760   0.927  1.00  0.00           H  
HETATM   41  H25 UNL     1      -1.424  -1.890  -0.206  1.00  0.00           H  
HETATM   42  H26 UNL     1      -2.779  -1.066  -1.095  1.00  0.00           H  
CONECT    1    2   17   18   19
CONECT    2    3    4    4
CONECT    3   20   21   22
CONECT    4    5   23
CONECT    5    6   24   25
CONECT    6    7   26   27
CONECT    7    8    9   10
CONECT    8   28   29   30
CONECT    9   31
CONECT   10   11   16   32
CONECT   11   12   33   34
CONECT   12   13   13   35
CONECT   13   14   15
CONECT   14   36   37   38
CONECT   15   16   39   40
CONECT   16   41   42
END

HMDB0303559
     RDKit          3D
Anymol
 42 42  0  0  0  0  0  0  0  0999 V2000
    4.5114   -1.1878    0.5795 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4780   -0.1171    0.1989 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9725    0.7575    1.2793 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1638   -0.0137   -1.0634 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2402    0.8660   -1.7476 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9397    1.2111   -1.0923 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0934   -0.0278   -0.9019 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.1526   -0.5764   -2.3255 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7730   -1.0254   -0.2459 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2303    0.2410   -0.2966 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.1711    0.8708    1.0698 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5776    1.3148    1.3608 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4854    0.3447    1.3276 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9304    0.5610    1.5842 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9662   -1.0174    1.0108 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1005   -0.9865   -0.2175 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5265   -0.8275    0.3320 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3111   -2.0684   -0.0645 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3721   -1.4873    1.6184 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9637    0.5107    1.5686 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0359    1.8045    0.9430 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6419    0.6495    2.1908 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7081   -0.7365   -1.7474 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0829    0.5642   -2.8197 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7790    1.8670   -1.8608 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3980    1.8465   -1.8696 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0286    1.7326   -0.1569 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8757   -1.4198   -2.1832 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7608   -1.0095   -2.7329 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6445    0.1712   -2.9557 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6639   -1.9145   -0.6597 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7947    0.9577   -0.9652 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8325    0.1004    1.8144 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5531    1.7744    1.1245 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8729    2.3117    1.5809 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4733   -0.0209    0.7837 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2448    1.5969    1.4696 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2557    0.1941    2.5791 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3000   -1.3145    1.8641 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7802   -1.7597    0.9273 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4244   -1.8902   -0.2061 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7787   -1.0665   -1.0950 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  1
  7 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 13 15  1  0
 15 16  1  0
 16 10  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
  4 23  1  0
  5 24  1  0
  5 25  1  0
  6 26  1  0
  6 27  1  0
  8 28  1  0
  8 29  1  0
  8 30  1  0
  9 31  1  0
 10 32  1  6
 11 33  1  0
 11 34  1  0
 12 35  1  0
 14 36  1  0
 14 37  1  0
 14 38  1  0
 15 39  1  0
 15 40  1  0
 16 41  1  0
 16 42  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
(+)-Anymol	ChEMBL

Chemical Formula

C₁₅H₂₆O

Average Molecular Weight

222.3663

Monoisotopic Molecular Weight

222.198365454

IUPAC Name

(2R)-6-methyl-2-[(1S)-4-methylcyclohex-3-en-1-yl]hept-5-en-2-ol

Traditional Name

(2R)-6-methyl-2-[(1S)-4-methylcyclohex-3-en-1-yl]hept-5-en-2-ol

CAS Registry Number

Not Available

SMILES

[H][C@@]1(CCC(C)=CC1)[C@](C)(O)CCC=C(C)C

InChI Identifier

InChI=1S/C15H26O/c1-12(2)6-5-11-15(4,16)14-9-7-13(3)8-10-14/h6-7,14,16H,5,8-11H2,1-4H3/t14-,15-/m1/s1

InChI Key

RGZSQWQPBWRIAQ-HUUCEWRRSA-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

Bisabolane sesquiterpenoid
Sesquiterpenoid
Tertiary alcohol
Organic oxygen compound
Hydrocarbon derivative
Organooxygen compound
Alcohol
Aliphatic homomonocyclic compound

Molecular Framework

Aliphatic homomonocyclic compounds

External Descriptors

Not Available

Ontology

Not Available

Exogenous (HMDB: HMDB0303559)

Food

Herb and spice

Herb

Rosemary (FooDB: FOOD00159)

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	4.76	ALOGPS
logP	3.91	ChemAxon
logS	-3.5	ALOGPS
pKa (Strongest Basic)	-0.47	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	4	ChemAxon
Refractivity	72.19 m³·mol⁻¹	ChemAxon
Polarizability	28.35 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
AllCCS	[M+H]+	155.939	32859911
AllCCS	[M+H-H2O]+	152.199	32859911
AllCCS	[M+Na]+	160.418	32859911
AllCCS	[M+NH4]+	159.416	32859911
AllCCS	[M-H]-	161.751	32859911
AllCCS	[M+Na-2H]-	162.619	32859911
AllCCS	[M+HCOO]-	163.689	32859911
DeepCCS	[M+H]+	154.855	30932474
DeepCCS	[M-H]-	152.459	30932474
DeepCCS	[M-2H]-	186.59	30932474
DeepCCS	[M+Na]+	161.263	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 - Anymol 10V, Positive-QTOF	splash10-0ab9-1290000000-205c7c190671df2e0141	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Anymol 20V, Positive-QTOF	splash10-05u2-9730000000-867964dcbacd7531be85	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Anymol 40V, Positive-QTOF	splash10-0gb9-9400000000-531e5c4b5695ad0e8e09	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Anymol 10V, Negative-QTOF	splash10-00di-0090000000-dc36029a7670fe05fa75	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Anymol 20V, Negative-QTOF	splash10-00di-2190000000-aba6002bf895bc6a5762	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Anymol 40V, Negative-QTOF	splash10-0002-9710000000-0aec4bfc3f14d590d3ba	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Anymol 10V, Positive-QTOF	splash10-059j-4920000000-a1ba351b509e5f240f4d	2021-10-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Anymol 20V, Positive-QTOF	splash10-0a5j-7900000000-1f54ff8424c7d80eebe4	2021-10-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Anymol 40V, Positive-QTOF	splash10-0006-9100000000-4ce3d02192df7090cca8	2021-10-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Anymol 10V, Negative-QTOF	splash10-00di-0090000000-ab61d8a2af41e6ed2e49	2021-10-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Anymol 20V, Negative-QTOF	splash10-00di-0290000000-4b15d43984c03b619c11	2021-10-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Anymol 40V, Negative-QTOF	splash10-0kmi-1940000000-0ccfc6b1df77fb556c03	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

FDB015478

KNApSAcK ID

Not Available

Chemspider ID

1299417

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

Not Available

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 Anymol (HMDB0303559)

MOL for HMDB0303559 (Anymol)

3D MOL for HMDB0303559 (Anymol)

3D SDF for HMDB0303559 (Anymol)

3D-SDF for HMDB0303559 (Anymol)

PDB for HMDB0303559 (Anymol)

3D PDB for HMDB0303559 (Anymol)

SMILES for HMDB0303559 (Anymol)

INCHI for HMDB0303559 (Anymol)

Structure for HMDB0303559 (Anymol)

3D Structure for HMDB0303559 (Anymol)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

MS/MS Spectra