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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-11 20:04:14 UTC

Update Date

2023-02-21 17:24:37 UTC

HMDB ID

HMDB0035126

Secondary Accession Numbers

HMDB35126

Metabolite Identification

Common Name

(±)-Myrtenyl acetate

Description

(±)-Myrtenyl acetate 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 (±)-Myrtenyl acetate.

Structure

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

HMDB0035126
     RDKit          3D
(±)-Myrtenyl acetate
 32 33  0  0  0  0  0  0  0  0999 V2000
    4.4301    1.0741   -0.7350 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6711   -0.1043   -0.2603 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2590   -1.2078    0.0019 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2848    0.0197   -0.1045 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6148   -1.1573    0.3573 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1669   -0.9449    0.4942 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4518   -1.0870    1.6536 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8980   -0.7139    1.7496 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4394   -0.3816    0.3985 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9145   -1.4346   -0.5858 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6542   -0.5599   -0.6788 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5474    0.6103   -0.3394 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2442    1.1720   -1.5414 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9496    1.6728    0.5201 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4711    0.7732   -1.0036 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5427    1.8569    0.0503 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9453    1.4851   -1.6538 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0947   -1.5224    1.2848 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8163   -1.9598   -0.4087 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0307   -1.4643    2.5587 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4960   -1.5658    2.1495 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0418    0.1275    2.4743 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5079   -0.1865    0.3243 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4658   -1.4805   -1.5281 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7320   -2.4053   -0.0787 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1714   -0.5539   -1.6463 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5813    1.3753   -2.3948 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0489    0.4809   -1.8898 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7422    2.1282   -1.2846 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4640    2.4149   -0.1452 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7786    2.2098    1.0247 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1985    1.3290    1.2370 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 12 14  1  0
 11  6  1  0
 12  9  1  0
  1 15  1  0
  1 16  1  0
  1 17  1  0
  5 18  1  0
  5 19  1  0
  7 20  1  0
  8 21  1  0
  8 22  1  0
  9 23  1  0
 10 24  1  0
 10 25  1  0
 11 26  1  0
 13 27  1  0
 13 28  1  0
 13 29  1  0
 14 30  1  0
 14 31  1  0
 14 32  1  0
M  END

  Mrv0541 02241218022D          

 14 15  0  0  0  0            999 V2000
   -0.4604   -0.9398    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4604   -1.7654    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2539   -2.1783    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9666   -1.7654    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9666   -0.9398    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2539   -0.5284    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2539   -1.3527    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3283   -1.9361    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0808   -1.3527    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2539    0.2972    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4604    0.7101    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4328    1.6664    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3640    1.8797    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0808    2.1783    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  6  1  0  0  0  0
  1  7  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  3  7  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6 10  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  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
 12 14  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0035126

> <DATABASE_NAME>
hmdb

> <SMILES>
CC(=O)OCC1=CCC2CC1C2(C)C

> <INCHI_IDENTIFIER>
InChI=1S/C12H18O2/c1-8(13)14-7-9-4-5-10-6-11(9)12(10,2)3/h4,10-11H,5-7H2,1-3H3

> <INCHI_KEY>
BKATZVAUANSCKN-UHFFFAOYSA-N

> <FORMULA>
C12H18O2

> <MOLECULAR_WEIGHT>
194.2701

> <EXACT_MASS>
194.13067982

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_AVERAGE_POLARIZABILITY>
22.348456958633864

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
{6,6-dimethylbicyclo[3.1.1]hept-2-en-2-yl}methyl acetate

> <ALOGPS_LOGP>
3.39

> <JCHEM_LOGP>
1.9620157000000003

> <ALOGPS_LOGS>
-2.87

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-7.0050330227819595

> <JCHEM_POLAR_SURFACE_AREA>
26.3

> <JCHEM_REFRACTIVITY>
55.648500000000006

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.64e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
{6,6-dimethylbicyclo[3.1.1]hept-2-en-2-yl}methyl acetate

> <JCHEM_VEBER_RULE>
1

$$$$

HMDB0035126
     RDKit          3D
(±)-Myrtenyl acetate
 32 33  0  0  0  0  0  0  0  0999 V2000
    4.4301    1.0741   -0.7350 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6711   -0.1043   -0.2603 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2590   -1.2078    0.0019 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2848    0.0197   -0.1045 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6148   -1.1573    0.3573 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1669   -0.9449    0.4942 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4518   -1.0870    1.6536 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8980   -0.7139    1.7496 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4394   -0.3816    0.3985 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9145   -1.4346   -0.5858 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6542   -0.5599   -0.6788 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5474    0.6103   -0.3394 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2442    1.1720   -1.5414 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9496    1.6728    0.5201 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4711    0.7732   -1.0036 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5427    1.8569    0.0503 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9453    1.4851   -1.6538 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0947   -1.5224    1.2848 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8163   -1.9598   -0.4087 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0307   -1.4643    2.5587 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4960   -1.5658    2.1495 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0418    0.1275    2.4743 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5079   -0.1865    0.3243 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4658   -1.4805   -1.5281 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7320   -2.4053   -0.0787 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1714   -0.5539   -1.6463 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5813    1.3753   -2.3948 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0489    0.4809   -1.8898 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7422    2.1282   -1.2846 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4640    2.4149   -0.1452 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7786    2.2098    1.0247 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1985    1.3290    1.2370 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 12 14  1  0
 11  6  1  0
 12  9  1  0
  1 15  1  0
  1 16  1  0
  1 17  1  0
  5 18  1  0
  5 19  1  0
  7 20  1  0
  8 21  1  0
  8 22  1  0
  9 23  1  0
 10 24  1  0
 10 25  1  0
 11 26  1  0
 13 27  1  0
 13 28  1  0
 13 29  1  0
 14 30  1  0
 14 31  1  0
 14 32  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      -0.859  -1.754   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -0.859  -3.295   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       0.474  -4.066   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       1.804  -3.295   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       1.804  -1.754   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       0.474  -0.986   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       0.474  -2.525   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -0.613  -3.614   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       2.018  -2.525   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       0.474   0.555   0.000  0.00  0.00           C+0
HETATM   11  O   UNK     0      -0.859   1.325   0.000  0.00  0.00           O+0
HETATM   12  C   UNK     0      -0.808   3.111   0.000  0.00  0.00           C+0
HETATM   13  O   UNK     0       0.679   3.509   0.000  0.00  0.00           O+0
HETATM   14  C   UNK     0      -2.018   4.066   0.000  0.00  0.00           C+0
CONECT    1    2    6    7                                                  
CONECT    2    1    3                                                       
CONECT    3    2    4    7                                                  
CONECT    4    3    5                                                       
CONECT    5    4    6                                                       
CONECT    6    1    5   10                                                  
CONECT    7    1    3    8    9                                             
CONECT    8    7                                                            
CONECT    9    7                                                            
CONECT   10    6   11                                                       
CONECT   11   10   12                                                       
CONECT   12   11   13   14                                                  
CONECT   13   12                                                            
CONECT   14   12                                                            
MASTER        0    0    0    0    0    0    0    0   14    0   30    0
END

COMPND    HMDB0035126
HETATM    1  C1  UNL     1       4.430   1.074  -0.735  1.00  0.00           C  
HETATM    2  C2  UNL     1       3.671  -0.104  -0.260  1.00  0.00           C  
HETATM    3  O1  UNL     1       4.259  -1.208   0.002  1.00  0.00           O  
HETATM    4  O2  UNL     1       2.285   0.020  -0.104  1.00  0.00           O  
HETATM    5  C3  UNL     1       1.615  -1.157   0.357  1.00  0.00           C  
HETATM    6  C4  UNL     1       0.167  -0.945   0.494  1.00  0.00           C  
HETATM    7  C5  UNL     1      -0.452  -1.087   1.654  1.00  0.00           C  
HETATM    8  C6  UNL     1      -1.898  -0.714   1.750  1.00  0.00           C  
HETATM    9  C7  UNL     1      -2.439  -0.382   0.399  1.00  0.00           C  
HETATM   10  C8  UNL     1      -1.915  -1.435  -0.586  1.00  0.00           C  
HETATM   11  C9  UNL     1      -0.654  -0.560  -0.679  1.00  0.00           C  
HETATM   12  C10 UNL     1      -1.547   0.610  -0.339  1.00  0.00           C  
HETATM   13  C11 UNL     1      -2.244   1.172  -1.541  1.00  0.00           C  
HETATM   14  C12 UNL     1      -0.950   1.673   0.520  1.00  0.00           C  
HETATM   15  H1  UNL     1       5.471   0.773  -1.004  1.00  0.00           H  
HETATM   16  H2  UNL     1       4.543   1.857   0.050  1.00  0.00           H  
HETATM   17  H3  UNL     1       3.945   1.485  -1.654  1.00  0.00           H  
HETATM   18  H4  UNL     1       2.095  -1.522   1.285  1.00  0.00           H  
HETATM   19  H5  UNL     1       1.816  -1.960  -0.409  1.00  0.00           H  
HETATM   20  H6  UNL     1       0.031  -1.464   2.559  1.00  0.00           H  
HETATM   21  H7  UNL     1      -2.496  -1.566   2.149  1.00  0.00           H  
HETATM   22  H8  UNL     1      -2.042   0.128   2.474  1.00  0.00           H  
HETATM   23  H9  UNL     1      -3.508  -0.187   0.324  1.00  0.00           H  
HETATM   24  H10 UNL     1      -2.466  -1.480  -1.528  1.00  0.00           H  
HETATM   25  H11 UNL     1      -1.732  -2.405  -0.079  1.00  0.00           H  
HETATM   26  H12 UNL     1      -0.171  -0.554  -1.646  1.00  0.00           H  
HETATM   27  H13 UNL     1      -1.581   1.375  -2.395  1.00  0.00           H  
HETATM   28  H14 UNL     1      -3.049   0.481  -1.890  1.00  0.00           H  
HETATM   29  H15 UNL     1      -2.742   2.128  -1.285  1.00  0.00           H  
HETATM   30  H16 UNL     1      -0.464   2.415  -0.145  1.00  0.00           H  
HETATM   31  H17 UNL     1      -1.779   2.210   1.025  1.00  0.00           H  
HETATM   32  H18 UNL     1      -0.198   1.329   1.237  1.00  0.00           H  
CONECT    1    2   15   16   17
CONECT    2    3    3    4
CONECT    4    5
CONECT    5    6   18   19
CONECT    6    7    7   11
CONECT    7    8   20
CONECT    8    9   21   22
CONECT    9   10   12   23
CONECT   10   11   24   25
CONECT   11   12   26
CONECT   12   13   14
CONECT   13   27   28   29
CONECT   14   30   31   32
END

HMDB0035126
     RDKit          3D
(±)-Myrtenyl acetate
 32 33  0  0  0  0  0  0  0  0999 V2000
    4.4301    1.0741   -0.7350 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6711   -0.1043   -0.2603 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2590   -1.2078    0.0019 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2848    0.0197   -0.1045 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6148   -1.1573    0.3573 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1669   -0.9449    0.4942 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4518   -1.0870    1.6536 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8980   -0.7139    1.7496 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4394   -0.3816    0.3985 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9145   -1.4346   -0.5858 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6542   -0.5599   -0.6788 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5474    0.6103   -0.3394 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2442    1.1720   -1.5414 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9496    1.6728    0.5201 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4711    0.7732   -1.0036 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5427    1.8569    0.0503 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9453    1.4851   -1.6538 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0947   -1.5224    1.2848 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8163   -1.9598   -0.4087 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0307   -1.4643    2.5587 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4960   -1.5658    2.1495 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0418    0.1275    2.4743 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5079   -0.1865    0.3243 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4658   -1.4805   -1.5281 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7320   -2.4053   -0.0787 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1714   -0.5539   -1.6463 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5813    1.3753   -2.3948 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0489    0.4809   -1.8898 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7422    2.1282   -1.2846 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4640    2.4149   -0.1452 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7786    2.2098    1.0247 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1985    1.3290    1.2370 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 12 14  1  0
 11  6  1  0
 12  9  1  0
  1 15  1  0
  1 16  1  0
  1 17  1  0
  5 18  1  0
  5 19  1  0
  7 20  1  0
  8 21  1  0
  8 22  1  0
  9 23  1  0
 10 24  1  0
 10 25  1  0
 11 26  1  0
 13 27  1  0
 13 28  1  0
 13 29  1  0
 14 30  1  0
 14 31  1  0
 14 32  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
(±)-myrtenyl acetic acid	Generator
Myrtenyl acetate	HMDB
{6,6-dimethylbicyclo[3.1.1]hept-2-en-2-yl}methyl acetic acid	Generator
(-)-Myrtenyl acetic acid	Generator

Chemical Formula

C₁₂H₁₈O₂

Average Molecular Weight

194.2701

Monoisotopic Molecular Weight

194.13067982

IUPAC Name

{6,6-dimethylbicyclo[3.1.1]hept-2-en-2-yl}methyl acetate

Traditional Name

{6,6-dimethylbicyclo[3.1.1]hept-2-en-2-yl}methyl acetate

CAS Registry Number

Not Available

SMILES

CC(=O)OCC1=CCC2CC1C2(C)C

InChI Identifier

InChI=1S/C12H18O2/c1-8(13)14-7-9-4-5-10-6-11(9)12(10,2)3/h4,10-11H,5-7H2,1-3H3

InChI Key

BKATZVAUANSCKN-UHFFFAOYSA-N

Chemical Taxonomy

Description

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

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Prenol lipids

Sub Class

Monoterpenoids

Direct Parent

Bicyclic monoterpenoids

Alternative Parents

Substituents

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

Molecular Framework

Aliphatic homopolycyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Cellular substructure

Extracellular (HMDB: HMDB0035126)
Membrane (HMDB: HMDB0035126)

Source

Exogenous

Exogenous (HMDB: HMDB0035126)

Endogenous

Endogenous (HMDB: HMDB0035126)

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
Water Solubility	0.26 g/L	ALOGPS
logP	3.39	ALOGPS
logP	1.96	ChemAxon
logS	-2.9	ALOGPS
pKa (Strongest Basic)	-7	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	1	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	26.3 Å²	ChemAxon
Rotatable Bond Count	3	ChemAxon
Refractivity	55.65 m³·mol⁻¹	ChemAxon
Polarizability	22.35 Å³	ChemAxon
Number of Rings	2	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	Yes	ChemAxon
MDDR-like Rule	No	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DarkChem	[M+H]+	145.68	31661259
DarkChem	[M-H]-	142.445	31661259
DeepCCS	[M+H]+	142.517	30932474
DeepCCS	[M-H]-	140.122	30932474
DeepCCS	[M-2H]-	175.253	30932474
DeepCCS	[M+Na]+	149.726	30932474
AllCCS	[M+H]+	143.4	32859911
AllCCS	[M+H-H2O]+	139.5	32859911
AllCCS	[M+NH4]+	147.0	32859911
AllCCS	[M+Na]+	148.1	32859911
AllCCS	[M-H]-	148.9	32859911
AllCCS	[M+Na-2H]-	149.5	32859911
AllCCS	[M+HCOO]-	150.4	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
(??)-Myrtenyl acetate	CC(=O)OCC1=CCC2CC1C2(C)C	1760.3	Standard polar	33892256
(??)-Myrtenyl acetate	CC(=O)OCC1=CCC2CC1C2(C)C	1364.7	Standard non polar	33892256
(??)-Myrtenyl acetate	CC(=O)OCC1=CCC2CC1C2(C)C	1375.1	Semi standard non polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - (±)-Myrtenyl acetate GC-MS (Non-derivatized) - 70eV, Positive	splash10-000l-5900000000-13a5251c9e74dd8208c6	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - (±)-Myrtenyl acetate GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - (±)-Myrtenyl acetate GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum

MS/MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (±)-Myrtenyl acetate 10V, Positive-QTOF	splash10-000b-0900000000-11f521dc169469aaedbc	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (±)-Myrtenyl acetate 20V, Positive-QTOF	splash10-000i-0900000000-1b1e0c6786826ac3bcef	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (±)-Myrtenyl acetate 40V, Positive-QTOF	splash10-00kr-0900000000-b939297d5685fea36073	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (±)-Myrtenyl acetate 10V, Negative-QTOF	splash10-0006-3900000000-a903561b383704413d0e	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (±)-Myrtenyl acetate 20V, Negative-QTOF	splash10-052f-9800000000-014091630a23584a774c	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (±)-Myrtenyl acetate 40V, Negative-QTOF	splash10-05mo-9800000000-acd54bc6e23a7c15c026	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (±)-Myrtenyl acetate 10V, Positive-QTOF	splash10-000i-0900000000-625cb9f8b30a17f2ad5c	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (±)-Myrtenyl acetate 20V, Positive-QTOF	splash10-0072-0900000000-dd9a31db90372ae89675	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (±)-Myrtenyl acetate 40V, Positive-QTOF	splash10-014i-0900000000-6944e572a4257f9a5a88	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (±)-Myrtenyl acetate 10V, Negative-QTOF	splash10-0kal-1900000000-1fcd1f0c7fa2abc8643c	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (±)-Myrtenyl acetate 20V, Negative-QTOF	splash10-0a4i-9300000000-0aa5e35c47e8c6ff2ba0	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (±)-Myrtenyl acetate 40V, Negative-QTOF	splash10-0a4i-9000000000-995316cfd01233c46244	2021-09-22	Wishart Lab	View Spectrum

IR Spectra

Spectrum Type	Description	Deposition Date	Source	View
Predicted IR Spectrum	IR Ion Spectrum (Predicted IRIS Spectrum, Adduct: [M+H]+)	2023-02-04	FELIX lab	View Spectrum
Predicted IR Spectrum	IR Ion Spectrum (Predicted IRIS Spectrum, Adduct: [M+Na]+)	2023-02-04	FELIX lab	View Spectrum

Biological Properties

Cellular Locations

Extracellular
Membrane

Biospecimen Locations

Not Available

Tissue Locations

Not Available

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

Not Available

Abnormal Concentrations

Not Available

Associated Disorders and Diseases

Disease References

None

Associated OMIM IDs

None

External Links

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

FDB013761

KNApSAcK ID

Not Available

Chemspider ID

55202

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

61262

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

Simons K, Toomre D: Lipid rafts and signal transduction. Nat Rev Mol Cell Biol. 2000 Oct;1(1):31-9. [PubMed:11413487 ]
Watson AD: Thematic review series: systems biology approaches to metabolic and cardiovascular disorders. Lipidomics: a global approach to lipid analysis in biological systems. J Lipid Res. 2006 Oct;47(10):2101-11. Epub 2006 Aug 10. [PubMed:16902246 ]
Sethi JK, Vidal-Puig AJ: Thematic review series: adipocyte biology. Adipose tissue function and plasticity orchestrate nutritional adaptation. J Lipid Res. 2007 Jun;48(6):1253-62. Epub 2007 Mar 20. [PubMed:17374880 ]
Lingwood D, Simons K: Lipid rafts as a membrane-organizing principle. Science. 2010 Jan 1;327(5961):46-50. doi: 10.1126/science.1174621. [PubMed:20044567 ]
(). Yannai, Shmuel. (2004) Dictionary of food compounds with CD-ROM: Additives, flavors, and ingredients. Boca Raton: Chapman & Hall/CRC.. .
Gunstone, Frank D., John L. Harwood, and Albert J. Dijkstra (2007). The lipid handbook with CD-ROM. CRC Press.

Showing metabocard for (±)-Myrtenyl acetate (HMDB0035126)

MOL for HMDB0035126 ((±)-Myrtenyl acetate)

3D MOL for HMDB0035126 ((±)-Myrtenyl acetate)

3D SDF for HMDB0035126 ((±)-Myrtenyl acetate)

3D-SDF for HMDB0035126 ((±)-Myrtenyl acetate)

PDB for HMDB0035126 ((±)-Myrtenyl acetate)

3D PDB for HMDB0035126 ((±)-Myrtenyl acetate)

SMILES for HMDB0035126 ((±)-Myrtenyl acetate)

INCHI for HMDB0035126 ((±)-Myrtenyl acetate)

Structure for HMDB0035126 ((±)-Myrtenyl acetate)

3D Structure for HMDB0035126 ((±)-Myrtenyl acetate)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

GC-MS Spectra

MS/MS Spectra

IR Spectra