Hmdb loader

Showing metabocard for cis-Myrtenol (HMDB0302929)

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Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2021-09-23 21:51:30 UTC
Update Date2021-09-23 21:51:31 UTC
HMDB IDHMDB0302929
Secondary Accession NumbersNone
Metabolite Identification
Common Namecis-Myrtenol
DescriptionCis-myrtenol is a member of the class of compounds known as bicyclic monoterpenoids. Bicyclic monoterpenoids are monoterpenoids containing exactly 2 rings, which are fused to each other. Cis-myrtenol is practically insoluble (in water) and an extremely weak acidic compound (based on its pKa). Cis-myrtenol can be found in rosemary, which makes cis-myrtenol a potential biomarker for the consumption of this food product.
Structure
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MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0302929 (cis-Myrtenol)


  Mrv1533007131513472D          

 14 15  0  0  1  0            999 V2000
    0.2520   -0.3658    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2565    0.6948    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5362    0.1547    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1206   -0.5580    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2326    0.1301    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5423    1.5837    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1267    0.8710    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.2957   -0.5544    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.3017    0.8745    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.8862    0.1618    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1328    2.2999    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7173    1.5872    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8801   -1.2671    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5890    1.2900    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  4  3  1  0  0  0  0
  7  3  1  0  0  0  0
  7  6  1  1  0  0  0
  8  4  1  0  0  0  0
  8  5  1  0  0  0  0
  9  5  1  0  0  0  0
  9  7  1  0  0  0  0
 10  1  1  0  0  0  0
 10  2  1  0  0  0  0
 10  8  1  0  0  0  0
 10  9  1  0  0  0  0
 11  6  1  0  0  0  0
  7 12  1  6  0  0  0
  8 13  1  6  0  0  0
  9 14  1  6  0  0  0
M  END
Download

3D MOL for HMDB0302929 (cis-Myrtenol)

HMDB0302929
     RDKit          3D
cis-Myrtenol
 29 30  0  0  0  0  0  0  0  0999 V2000
   -1.2159    0.1287    1.4934 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2058   -0.0146    0.0289 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5823    0.3378   -0.5521 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7442   -1.3248   -0.5519 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.4925   -1.8604    0.0742 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5801   -0.8478    0.2627 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2434    0.5170   -0.2407 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.6059    1.5372    0.8008 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9984    1.4035    1.0170 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1504    0.6528   -0.7712 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.3269   -0.4983   -1.7792 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4633   -0.4185    2.0569 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2142   -0.2445    1.8717 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2473    1.2304    1.7366 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3076    0.5825    0.2471 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9972   -0.4969   -1.1526 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5190    1.2140   -1.2306 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4918   -2.0865   -0.7386 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2239   -2.3815    1.0343 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8857   -2.6718   -0.5833 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5554   -1.2143   -0.1764 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8016   -0.8062    1.3709 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9260    0.7281   -1.1192 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1470    1.3392    1.7899 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4043    2.5786    0.4582 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4900    2.1077    0.5223 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3400    1.6372   -1.1857 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6173   -0.8407   -2.2303 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1653   -0.2879   -2.4533 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
  8  9  1  0
  7 10  1  0
 10 11  1  0
 10  2  1  0
 11  4  1  0
  1 12  1  0
  1 13  1  0
  1 14  1  0
  3 15  1  0
  3 16  1  0
  3 17  1  0
  4 18  1  6
  5 19  1  0
  5 20  1  0
  6 21  1  0
  6 22  1  0
  7 23  1  6
  8 24  1  0
  8 25  1  0
  9 26  1  0
 10 27  1  6
 11 28  1  0
 11 29  1  0
M  END
Download

3D SDF for HMDB0302929 (cis-Myrtenol)


  Mrv1533007131513472D          

 14 15  0  0  1  0            999 V2000
    0.2520   -0.3658    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2565    0.6948    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5362    0.1547    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1206   -0.5580    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2326    0.1301    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5423    1.5837    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1267    0.8710    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.2957   -0.5544    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.3017    0.8745    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.8862    0.1618    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1328    2.2999    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7173    1.5872    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8801   -1.2671    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5890    1.2900    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  4  3  1  0  0  0  0
  7  3  1  0  0  0  0
  7  6  1  1  0  0  0
  8  4  1  0  0  0  0
  8  5  1  0  0  0  0
  9  5  1  0  0  0  0
  9  7  1  0  0  0  0
 10  1  1  0  0  0  0
 10  2  1  0  0  0  0
 10  8  1  0  0  0  0
 10  9  1  0  0  0  0
 11  6  1  0  0  0  0
  7 12  1  6  0  0  0
  8 13  1  6  0  0  0
  9 14  1  6  0  0  0
M  END
> <DATABASE_ID>
HMDB0302929

> <DATABASE_NAME>
hmdb

> <SMILES>
[H][C@]12C[C@]([H])([C@@]([H])(CO)CC1)C2(C)C

> <INCHI_IDENTIFIER>
InChI=1S/C10H18O/c1-10(2)8-4-3-7(6-11)9(10)5-8/h7-9,11H,3-6H2,1-2H3/t7-,8-,9-/m1/s1

> <INCHI_KEY>
LDWAIHWGMRVEFR-IWSPIJDZSA-N

> <FORMULA>
C10H18O

> <MOLECULAR_WEIGHT>
154.253

> <EXACT_MASS>
154.1357652

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_ATOM_COUNT>
29

> <JCHEM_AVERAGE_POLARIZABILITY>
18.689864221438036

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
[(1R,2S,5R)-6,6-dimethylbicyclo[3.1.1]heptan-2-yl]methanol

> <ALOGPS_LOGP>
2.53

> <JCHEM_LOGP>
1.8485160409999992

> <ALOGPS_LOGS>
-2.68

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
17.905682410179345

> <JCHEM_PKA_STRONGEST_BASIC>
-1.5278545137875543

> <JCHEM_POLAR_SURFACE_AREA>
20.23

> <JCHEM_REFRACTIVITY>
45.724

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.25e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
[(1R,2S,5R)-6,6-dimethylbicyclo[3.1.1]heptan-2-yl]methanol

> <JCHEM_VEBER_RULE>
1

$$$$
Download

3D-SDF for HMDB0302929 (cis-Myrtenol)

HMDB0302929
     RDKit          3D
cis-Myrtenol
 29 30  0  0  0  0  0  0  0  0999 V2000
   -1.2159    0.1287    1.4934 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2058   -0.0146    0.0289 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5823    0.3378   -0.5521 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7442   -1.3248   -0.5519 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.4925   -1.8604    0.0742 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5801   -0.8478    0.2627 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2434    0.5170   -0.2407 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.6059    1.5372    0.8008 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9984    1.4035    1.0170 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1504    0.6528   -0.7712 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.3269   -0.4983   -1.7792 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4633   -0.4185    2.0569 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2142   -0.2445    1.8717 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2473    1.2304    1.7366 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3076    0.5825    0.2471 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9972   -0.4969   -1.1526 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5190    1.2140   -1.2306 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4918   -2.0865   -0.7386 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2239   -2.3815    1.0343 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8857   -2.6718   -0.5833 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5554   -1.2143   -0.1764 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8016   -0.8062    1.3709 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9260    0.7281   -1.1192 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1470    1.3392    1.7899 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4043    2.5786    0.4582 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4900    2.1077    0.5223 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3400    1.6372   -1.1857 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6173   -0.8407   -2.2303 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1653   -0.2879   -2.4533 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
  8  9  1  0
  7 10  1  0
 10 11  1  0
 10  2  1  0
 11  4  1  0
  1 12  1  0
  1 13  1  0
  1 14  1  0
  3 15  1  0
  3 16  1  0
  3 17  1  0
  4 18  1  6
  5 19  1  0
  5 20  1  0
  6 21  1  0
  6 22  1  0
  7 23  1  6
  8 24  1  0
  8 25  1  0
  9 26  1  0
 10 27  1  6
 11 28  1  0
 11 29  1  0
M  END
Download

PDB for HMDB0302929 (cis-Myrtenol)

HEADER    PROTEIN                                 13-JUL-15   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   13-JUL-15         0                                  
HETATM    1  C   UNK     0       0.470  -0.683   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       0.479   1.297   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       4.734   0.289   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       3.959  -1.042   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       2.301   0.243   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       4.746   2.956   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       3.970   1.626   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       2.419  -1.035   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       2.430   1.632   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       1.654   0.302   0.000  0.00  0.00           C+0
HETATM   11  O   UNK     0       3.981   4.293   0.000  0.00  0.00           O+0
HETATM   12  H   UNK     0       3.206   2.963   0.000  0.00  0.00           H+0
HETATM   13  H   UNK     0       1.643  -2.365   0.000  0.00  0.00           H+0
HETATM   14  H   UNK     0       1.100   2.408   0.000  0.00  0.00           H+0
CONECT    1   10                                                            
CONECT    2   10                                                            
CONECT    3    4    7                                                       
CONECT    4    3    8                                                       
CONECT    5    8    9                                                       
CONECT    6    7   11                                                       
CONECT    7    3    6    9   12                                             
CONECT    8    4    5   10   13                                             
CONECT    9    5    7   10   14                                             
CONECT   10    1    2    8    9                                             
CONECT   11    6                                                            
CONECT   12    7                                                            
CONECT   13    8                                                            
CONECT   14    9                                                            
MASTER        0    0    0    0    0    0    0    0   14    0   30    0
END
Download

3D PDB for HMDB0302929 (cis-Myrtenol)

COMPND    HMDB0302929
HETATM    1  C1  UNL     1      -1.216   0.129   1.493  1.00  0.00           C  
HETATM    2  C2  UNL     1      -1.206  -0.015   0.029  1.00  0.00           C  
HETATM    3  C3  UNL     1      -2.582   0.338  -0.552  1.00  0.00           C  
HETATM    4  C4  UNL     1      -0.744  -1.325  -0.552  1.00  0.00           C  
HETATM    5  C5  UNL     1       0.493  -1.860   0.074  1.00  0.00           C  
HETATM    6  C6  UNL     1       1.580  -0.848   0.263  1.00  0.00           C  
HETATM    7  C7  UNL     1       1.243   0.517  -0.241  1.00  0.00           C  
HETATM    8  C8  UNL     1       1.606   1.537   0.801  1.00  0.00           C  
HETATM    9  O1  UNL     1       2.998   1.403   1.017  1.00  0.00           O  
HETATM   10  C9  UNL     1      -0.150   0.653  -0.771  1.00  0.00           C  
HETATM   11  C10 UNL     1      -0.327  -0.498  -1.779  1.00  0.00           C  
HETATM   12  H1  UNL     1      -0.463  -0.418   2.057  1.00  0.00           H  
HETATM   13  H2  UNL     1      -2.214  -0.245   1.872  1.00  0.00           H  
HETATM   14  H3  UNL     1      -1.247   1.230   1.737  1.00  0.00           H  
HETATM   15  H4  UNL     1      -3.308   0.583   0.247  1.00  0.00           H  
HETATM   16  H5  UNL     1      -2.997  -0.497  -1.153  1.00  0.00           H  
HETATM   17  H6  UNL     1      -2.519   1.214  -1.231  1.00  0.00           H  
HETATM   18  H7  UNL     1      -1.492  -2.087  -0.739  1.00  0.00           H  
HETATM   19  H8  UNL     1       0.224  -2.382   1.034  1.00  0.00           H  
HETATM   20  H9  UNL     1       0.886  -2.672  -0.583  1.00  0.00           H  
HETATM   21  H10 UNL     1       2.555  -1.214  -0.176  1.00  0.00           H  
HETATM   22  H11 UNL     1       1.802  -0.806   1.371  1.00  0.00           H  
HETATM   23  H12 UNL     1       1.926   0.728  -1.119  1.00  0.00           H  
HETATM   24  H13 UNL     1       1.147   1.339   1.790  1.00  0.00           H  
HETATM   25  H14 UNL     1       1.404   2.579   0.458  1.00  0.00           H  
HETATM   26  H15 UNL     1       3.490   2.108   0.522  1.00  0.00           H  
HETATM   27  H16 UNL     1      -0.340   1.637  -1.186  1.00  0.00           H  
HETATM   28  H17 UNL     1       0.617  -0.841  -2.230  1.00  0.00           H  
HETATM   29  H18 UNL     1      -1.165  -0.288  -2.453  1.00  0.00           H  
CONECT    1    2   12   13   14
CONECT    2    3    4   10
CONECT    3   15   16   17
CONECT    4    5   11   18
CONECT    5    6   19   20
CONECT    6    7   21   22
CONECT    7    8   10   23
CONECT    8    9   24   25
CONECT    9   26
CONECT   10   11   27
CONECT   11   28   29
END
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SMILES for HMDB0302929 (cis-Myrtenol)

[H][C@]12C[C@]([H])([C@@]([H])(CO)CC1)C2(C)C
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INCHI for HMDB0302929 (cis-Myrtenol)

InChI=1S/C10H18O/c1-10(2)8-4-3-7(6-11)9(10)5-8/h7-9,11H,3-6H2,1-2H3/t7-,8-,9-/m1/s1
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View in JSmolView Stereo Labels
SynonymsNot Available
Chemical FormulaC10H18O
Average Molecular Weight154.253
Monoisotopic Molecular Weight154.1357652
IUPAC Name[(1R,2S,5R)-6,6-dimethylbicyclo[3.1.1]heptan-2-yl]methanol
Traditional Name[(1R,2S,5R)-6,6-dimethylbicyclo[3.1.1]heptan-2-yl]methanol
CAS Registry NumberNot Available
SMILES
[H][C@]12C[C@]([H])([C@@]([H])(CO)CC1)C2(C)C
InChI Identifier
InChI=1S/C10H18O/c1-10(2)8-4-3-7(6-11)9(10)5-8/h7-9,11H,3-6H2,1-2H3/t7-,8-,9-/m1/s1
InChI KeyLDWAIHWGMRVEFR-IWSPIJDZSA-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
  • Pinane monoterpenoid
  • Bicyclic monoterpenoid
  • Organic oxygen compound
  • Hydrocarbon derivative
  • Primary alcohol
  • Organooxygen compound
  • Alcohol
  • Aliphatic homopolycyclic compound
Molecular FrameworkAliphatic homopolycyclic compounds
External DescriptorsNot Available
Ontology
Physiological effectNot Available
Disposition
Source
ProcessNot Available
RoleNot Available
Physical Properties
StateNot Available
Experimental Molecular Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogPNot AvailableNot Available
Experimental Chromatographic PropertiesNot Available
Predicted Molecular Properties
PropertyValueSource
logP2.53ALOGPS
logP1.85ChemAxon
logS-2.7ALOGPS
pKa (Strongest Acidic)17.91ChemAxon
pKa (Strongest Basic)-1.5ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count1ChemAxon
Hydrogen Donor Count1ChemAxon
Polar Surface Area20.23 ŲChemAxon
Rotatable Bond Count1ChemAxon
Refractivity45.72 m³·mol⁻¹ChemAxon
Polarizability18.69 ųChemAxon
Number of Rings2ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterNoChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleNoChemAxon
Predicted Chromatographic Properties

Predicted Collision Cross Sections

PredictorAdduct TypeCCS Value (Å2)Reference
AllCCS[M+H]+133.8532859911
AllCCS[M+H-H2O]+129.67432859911
AllCCS[M+Na]+138.86232859911
AllCCS[M+NH4]+137.74132859911
AllCCS[M-H]-138.17132859911
AllCCS[M+Na-2H]-139.45432859911
AllCCS[M+HCOO]-140.93432859911
DeepCCS[M-2H]-168.70130932474
DeepCCS[M+Na]+143.09830932474

Predicted Kovats Retention Indices

Not Available
Spectra

MS/MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - cis-Myrtenol 10V, Positive-QTOFsplash10-0a4r-0900000000-214c17b2f825105a67b92016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - cis-Myrtenol 20V, Positive-QTOFsplash10-000i-0900000000-aa4388cc64bd1aba164c2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - cis-Myrtenol 40V, Positive-QTOFsplash10-0079-0900000000-3ab75540532519abc4f22016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - cis-Myrtenol 10V, Negative-QTOFsplash10-0udi-0900000000-8a9967431f64d5bc02d32016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - cis-Myrtenol 20V, Negative-QTOFsplash10-0uk9-0900000000-45c4910fbc267d014e1f2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - cis-Myrtenol 40V, Negative-QTOFsplash10-00di-0900000000-ca2a9c4df34809196cd02016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - cis-Myrtenol 10V, Positive-QTOFsplash10-05fr-0900000000-f464b773a1b3aaf9e09d2021-10-21Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - cis-Myrtenol 20V, Positive-QTOFsplash10-0a4i-0900000000-74ebbba6415b6459c8bb2021-10-21Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - cis-Myrtenol 40V, Positive-QTOFsplash10-0ab9-0900000000-bcbdd5ebc728925949602021-10-21Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - cis-Myrtenol 10V, Negative-QTOFsplash10-0udi-0900000000-d2363ae8d4dbdcccda802021-10-21Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - cis-Myrtenol 20V, Negative-QTOFsplash10-0udi-0900000000-e9de8c42355b9a8b0cd02021-10-21Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - cis-Myrtenol 40V, Negative-QTOFsplash10-0udi-0900000000-5be485c5c92bb8a195092021-10-21Wishart LabView Spectrum
Biological Properties
Cellular LocationsNot Available
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 IDFDB006925
KNApSAcK IDC00055591
Chemspider ID104932
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound117419
PDB IDNot Available
ChEBI IDNot Available
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB IDNot Available
Good Scents IDNot Available
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Not Available
General ReferencesNot Available