Jump To Section:

Identification Taxonomy Ontology Physical properties Spectra Biological properties Concentrations Links References XML

Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2021-09-23 21:53:37 UTC

Update Date

2021-09-23 21:53:37 UTC

HMDB ID

HMDB0302933

Secondary Accession Numbers

None

Metabolite Identification

Common Name

Sabinyl acetate

Description

Sabinyl acetate, also known as sabinyl acetic acid or sabinyl acetate, (1alpha,3beta,5alpha)-isomer, 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. Sabinyl acetate is practically insoluble (in water) and an extremely weak basic (essentially neutral) compound (based on its pKa). Sabinyl acetate can be found in common sage and rosemary, which makes sabinyl acetate a potential biomarker for the consumption of these food products.

Structure

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

HMDB0302933
     RDKit          3D
Sabinyl acetate
 32 33  0  0  0  0  0  0  0  0999 V2000
    0.9510   -2.8033   -0.0536 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4563   -1.5815   -0.1836 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1654   -0.2843   -0.2989 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3596   -0.2947    0.4967 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5984   -0.0140   -0.0102 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8470   -0.0202    0.8006 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6784    0.2664   -1.2414 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2355    0.7030    0.3277 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1180    0.1779   -0.0004 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2855    0.8394    0.6621 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6048    0.2393    0.2674 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2780    2.2955    0.2195 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3877   -0.3643   -1.3733 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0025   -1.2426   -0.2438 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0103   -2.9596   -0.0188 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3021   -3.6548    0.0187 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3887   -0.0242   -1.3477 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6370    0.5908    0.3195 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6799    0.4146    1.8123 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1987   -1.0679    0.9718 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3740    0.6550    1.4351 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4044    1.7422   -0.0180 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1990    0.8642    1.7815 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1453    0.8259   -0.5029 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2727    0.2155    1.1730 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4885   -0.8367   -0.0192 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3382    2.7384    0.5737 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1777    2.8309    0.5718 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2216    2.2665   -0.9006 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6544   -0.0698   -2.1547 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4269   -0.4317   -1.7136 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6859   -2.0158    0.1452 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  3
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  5  7  2  0
  3  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 10 12  1  0
  9 13  1  0
 13 14  1  0
 14  2  1  0
 14  9  1  0
  1 15  1  0
  1 16  1  0
  3 17  1  0
  6 18  1  0
  6 19  1  0
  6 20  1  0
  8 21  1  0
  8 22  1  0
 10 23  1  0
 11 24  1  0
 11 25  1  0
 11 26  1  0
 12 27  1  0
 12 28  1  0
 12 29  1  0
 13 30  1  0
 13 31  1  0
 14 32  1  0
M  END


  Mrv0541 02241220532D          

 14 15  0  0  0  0            999 V2000
    3.8889    1.8934    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0639    1.8934    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6514    1.1790    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8264    1.1790    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3415    0.5115    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5964   -0.2731    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5569    0.7665    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1576    1.1790    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5569    1.5915    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2213    2.3451    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7062    3.0126    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5992    2.4314    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3415    1.8464    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6514    2.6079    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  5  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  7  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  1  0  0  0  0
  9 13  1  0  0  0  0
  4 13  1  0  0  0  0
  2 14  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0302933

> <DATABASE_NAME>
hmdb

> <SMILES>
CC(C)C12CC1C(=C)C(C2)OC(C)=O

> <INCHI_IDENTIFIER>
InChI=1S/C12H18O2/c1-7(2)12-5-10(12)8(3)11(6-12)14-9(4)13/h7,10-11H,3,5-6H2,1-2,4H3

> <INCHI_KEY>
PBWRFXQNNGSAQG-UHFFFAOYSA-N

> <FORMULA>
C12H18O2

> <MOLECULAR_WEIGHT>
194.2701

> <EXACT_MASS>
194.13067982

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_AVERAGE_POLARIZABILITY>
22.18793939920088

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
4-methylidene-1-(propan-2-yl)bicyclo[3.1.0]hexan-3-yl acetate

> <ALOGPS_LOGP>
2.94

> <JCHEM_LOGP>
2.06990946

> <ALOGPS_LOGS>
-2.99

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-7.013895311208607

> <JCHEM_POLAR_SURFACE_AREA>
26.3

> <JCHEM_REFRACTIVITY>
54.3168

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.98e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
1-isopropyl-4-methylidenebicyclo[3.1.0]hexan-3-yl acetate

> <JCHEM_VEBER_RULE>
1

$$$$

HMDB0302933
     RDKit          3D
Sabinyl acetate
 32 33  0  0  0  0  0  0  0  0999 V2000
    0.9510   -2.8033   -0.0536 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4563   -1.5815   -0.1836 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1654   -0.2843   -0.2989 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3596   -0.2947    0.4967 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5984   -0.0140   -0.0102 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8470   -0.0202    0.8006 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6784    0.2664   -1.2414 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2355    0.7030    0.3277 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1180    0.1779   -0.0004 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2855    0.8394    0.6621 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6048    0.2393    0.2674 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2780    2.2955    0.2195 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3877   -0.3643   -1.3733 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0025   -1.2426   -0.2438 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0103   -2.9596   -0.0188 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3021   -3.6548    0.0187 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3887   -0.0242   -1.3477 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6370    0.5908    0.3195 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6799    0.4146    1.8123 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1987   -1.0679    0.9718 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3740    0.6550    1.4351 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4044    1.7422   -0.0180 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1990    0.8642    1.7815 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1453    0.8259   -0.5029 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2727    0.2155    1.1730 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4885   -0.8367   -0.0192 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3382    2.7384    0.5737 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1777    2.8309    0.5718 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2216    2.2665   -0.9006 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6544   -0.0698   -2.1547 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4269   -0.4317   -1.7136 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6859   -2.0158    0.1452 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  3
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  5  7  2  0
  3  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 10 12  1  0
  9 13  1  0
 13 14  1  0
 14  2  1  0
 14  9  1  0
  1 15  1  0
  1 16  1  0
  3 17  1  0
  6 18  1  0
  6 19  1  0
  6 20  1  0
  8 21  1  0
  8 22  1  0
 10 23  1  0
 11 24  1  0
 11 25  1  0
 11 26  1  0
 12 27  1  0
 12 28  1  0
 12 29  1  0
 13 30  1  0
 13 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  O   UNK     0       7.259   3.534   0.000  0.00  0.00           O+0
HETATM    2  C   UNK     0       5.719   3.534   0.000  0.00  0.00           C+0
HETATM    3  O   UNK     0       4.949   2.201   0.000  0.00  0.00           O+0
HETATM    4  C   UNK     0       3.409   2.201   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       2.504   0.955   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       2.980  -0.510   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       1.040   1.431   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -0.294   2.201   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       1.040   2.971   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       0.413   4.378   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       1.318   5.624   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      -1.119   4.539   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       2.504   3.447   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       4.949   4.868   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3   14                                                  
CONECT    3    2    4                                                       
CONECT    4    3    5   13                                                  
CONECT    5    4    6    7                                                  
CONECT    6    5                                                            
CONECT    7    5    8    9                                                  
CONECT    8    7    9                                                       
CONECT    9    8    7   10   13                                             
CONECT   10    9   11   12                                                  
CONECT   11   10                                                            
CONECT   12   10                                                            
CONECT   13    9    4                                                       
CONECT   14    2                                                            
MASTER        0    0    0    0    0    0    0    0   14    0   30    0
END

COMPND    HMDB0302933
HETATM    1  C1  UNL     1       0.951  -2.803  -0.054  1.00  0.00           C  
HETATM    2  C2  UNL     1       0.456  -1.582  -0.184  1.00  0.00           C  
HETATM    3  C3  UNL     1       1.165  -0.284  -0.299  1.00  0.00           C  
HETATM    4  O1  UNL     1       2.360  -0.295   0.497  1.00  0.00           O  
HETATM    5  C4  UNL     1       3.598  -0.014  -0.010  1.00  0.00           C  
HETATM    6  C5  UNL     1       4.847  -0.020   0.801  1.00  0.00           C  
HETATM    7  O2  UNL     1       3.678   0.266  -1.241  1.00  0.00           O  
HETATM    8  C6  UNL     1       0.235   0.703   0.328  1.00  0.00           C  
HETATM    9  C7  UNL     1      -1.118   0.178  -0.000  1.00  0.00           C  
HETATM   10  C8  UNL     1      -2.285   0.839   0.662  1.00  0.00           C  
HETATM   11  C9  UNL     1      -3.605   0.239   0.267  1.00  0.00           C  
HETATM   12  C10 UNL     1      -2.278   2.296   0.219  1.00  0.00           C  
HETATM   13  C11 UNL     1      -1.388  -0.364  -1.373  1.00  0.00           C  
HETATM   14  C12 UNL     1      -1.003  -1.243  -0.244  1.00  0.00           C  
HETATM   15  H1  UNL     1       2.010  -2.960  -0.019  1.00  0.00           H  
HETATM   16  H2  UNL     1       0.302  -3.655   0.019  1.00  0.00           H  
HETATM   17  H3  UNL     1       1.389  -0.024  -1.348  1.00  0.00           H  
HETATM   18  H4  UNL     1       5.637   0.591   0.319  1.00  0.00           H  
HETATM   19  H5  UNL     1       4.680   0.415   1.812  1.00  0.00           H  
HETATM   20  H6  UNL     1       5.199  -1.068   0.972  1.00  0.00           H  
HETATM   21  H7  UNL     1       0.374   0.655   1.435  1.00  0.00           H  
HETATM   22  H8  UNL     1       0.404   1.742  -0.018  1.00  0.00           H  
HETATM   23  H9  UNL     1      -2.199   0.864   1.781  1.00  0.00           H  
HETATM   24  H10 UNL     1      -4.145   0.826  -0.503  1.00  0.00           H  
HETATM   25  H11 UNL     1      -4.273   0.215   1.173  1.00  0.00           H  
HETATM   26  H12 UNL     1      -3.489  -0.837  -0.019  1.00  0.00           H  
HETATM   27  H13 UNL     1      -1.338   2.738   0.574  1.00  0.00           H  
HETATM   28  H14 UNL     1      -3.178   2.831   0.572  1.00  0.00           H  
HETATM   29  H15 UNL     1      -2.222   2.267  -0.901  1.00  0.00           H  
HETATM   30  H16 UNL     1      -0.654  -0.070  -2.155  1.00  0.00           H  
HETATM   31  H17 UNL     1      -2.427  -0.432  -1.714  1.00  0.00           H  
HETATM   32  H18 UNL     1      -1.686  -2.016   0.145  1.00  0.00           H  
CONECT    1    2    2   15   16
CONECT    2    3   14
CONECT    3    4    8   17
CONECT    4    5
CONECT    5    6    7    7
CONECT    6   18   19   20
CONECT    8    9   21   22
CONECT    9   10   13   14
CONECT   10   11   12   23
CONECT   11   24   25   26
CONECT   12   27   28   29
CONECT   13   14   30   31
CONECT   14   32
END

HMDB0302933
     RDKit          3D
Sabinyl acetate
 32 33  0  0  0  0  0  0  0  0999 V2000
    0.9510   -2.8033   -0.0536 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4563   -1.5815   -0.1836 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1654   -0.2843   -0.2989 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3596   -0.2947    0.4967 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5984   -0.0140   -0.0102 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8470   -0.0202    0.8006 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6784    0.2664   -1.2414 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2355    0.7030    0.3277 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1180    0.1779   -0.0004 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2855    0.8394    0.6621 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6048    0.2393    0.2674 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2780    2.2955    0.2195 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3877   -0.3643   -1.3733 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0025   -1.2426   -0.2438 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0103   -2.9596   -0.0188 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3021   -3.6548    0.0187 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3887   -0.0242   -1.3477 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6370    0.5908    0.3195 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6799    0.4146    1.8123 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1987   -1.0679    0.9718 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3740    0.6550    1.4351 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4044    1.7422   -0.0180 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1990    0.8642    1.7815 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1453    0.8259   -0.5029 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2727    0.2155    1.1730 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4885   -0.8367   -0.0192 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3382    2.7384    0.5737 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1777    2.8309    0.5718 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2216    2.2665   -0.9006 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6544   -0.0698   -2.1547 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4269   -0.4317   -1.7136 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6859   -2.0158    0.1452 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  3
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  5  7  2  0
  3  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 10 12  1  0
  9 13  1  0
 13 14  1  0
 14  2  1  0
 14  9  1  0
  1 15  1  0
  1 16  1  0
  3 17  1  0
  6 18  1  0
  6 19  1  0
  6 20  1  0
  8 21  1  0
  8 22  1  0
 10 23  1  0
 11 24  1  0
 11 25  1  0
 11 26  1  0
 12 27  1  0
 12 28  1  0
 12 29  1  0
 13 30  1  0
 13 31  1  0
 14 32  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
Sabinyl acetic acid	Generator
Sabinyl acetate, (1R-(1alpha,3beta,5alpha))-isomer	MeSH
Sabinyl acetate, (1alpha,3beta,5alpha)-isomer	MeSH

Chemical Formula

C₁₂H₁₈O₂

Average Molecular Weight

194.2701

Monoisotopic Molecular Weight

194.13067982

IUPAC Name

4-methylidene-1-(propan-2-yl)bicyclo[3.1.0]hexan-3-yl acetate

Traditional Name

1-isopropyl-4-methylidenebicyclo[3.1.0]hexan-3-yl acetate

CAS Registry Number

Not Available

SMILES

CC(C)C12CC1C(=C)C(C2)OC(C)=O

InChI Identifier

InChI=1S/C12H18O2/c1-7(2)12-5-10(12)8(3)11(6-12)14-9(4)13/h7,10-11H,3,5-6H2,1-2,4H3

InChI Key

PBWRFXQNNGSAQG-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

Bicyclic monoterpenoid
Thujane 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

Not Available

Exogenous (HMDB: HMDB0302933)

Food

Herb and spice

Herb

Rosemary (FooDB: FOOD00159)
Common sage (FooDB: FOOD00165)

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	2.94	ALOGPS
logP	2.07	ChemAxon
logS	-3	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	54.32 m³·mol⁻¹	ChemAxon
Polarizability	22.19 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]+	144.21	32859911
AllCCS	[M+H-H2O]+	140.347	32859911
AllCCS	[M+Na]+	148.837	32859911
AllCCS	[M+NH4]+	147.803	32859911
AllCCS	[M-H]-	149.321	32859911
AllCCS	[M+Na-2H]-	149.983	32859911
AllCCS	[M+HCOO]-	150.801	32859911
DeepCCS	[M-2H]-	179.353	30932474
DeepCCS	[M+Na]+	154.92	30932474

Predicted Retention Times

Underivatized

Chromatographic Method	Retention Time	Reference
Predicted by Siyang on May 30, 2022	15.2235 minutes	33406817
Predicted by Siyang using ReTip algorithm on June 8, 2022	1.12 minutes	32390414
Fem_Long = Waters ACQUITY UPLC HSS T3 C18 with Water:MeOH and 0.1% Formic Acid	2140.5 seconds	40023050
Fem_Lipids = Ascentis Express C18 with (60:40 water:ACN):(90:10 IPA:ACN) and 10mM NH4COOH + 0.1% Formic Acid	463.3 seconds	40023050
Life_Old = Waters ACQUITY UPLC BEH C18 with Water:(20:80 acetone:ACN) and 0.1% Formic Acid	178.7 seconds	40023050
Life_New = RP Waters ACQUITY UPLC HSS T3 C18 with Water:(30:70 MeOH:ACN) and 0.1% Formic Acid	252.7 seconds	40023050
RIKEN = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	194.8 seconds	40023050
Eawag_XBridgeC18 = XBridge C18 3.5u 2.1x50 mm with Water:MeOH and 0.1% Formic Acid	565.8 seconds	40023050
BfG_NTS_RP1 =Agilent Zorbax Eclipse Plus C18 (2.1 mm x 150 mm, 3.5 um) with Water:ACN and 0.1% Formic Acid	685.2 seconds	40023050
HILIC_BDD_2 = Merck SeQuant ZIC-HILIC with ACN(0.1% formic acid):water(16 mM ammonium formate)	79.1 seconds	40023050
UniToyama_Atlantis = RP Waters Atlantis T3 (2.1 x 150 mm, 5 um) with ACN:Water and 0.1% Formic Acid	1251.7 seconds	40023050
BDD_C18 = Hypersil Gold 1.9µm C18 with Water:ACN and 0.1% Formic Acid	435.9 seconds	40023050
UFZ_Phenomenex = Kinetex Core-Shell C18 2.6 um, 3.0 x 100 mm, Phenomenex with Water:MeOH and 0.1% Formic Acid	1485.4 seconds	40023050
SNU_RIKEN_POS = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	387.7 seconds	40023050
RPMMFDA = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	415.3 seconds	40023050
MTBLS87 = Merck SeQuant ZIC-pHILIC column with ACN:Water and :ammonium carbonate	368.2 seconds	40023050
KI_GIAR_zic_HILIC_pH2_7 = Merck SeQuant ZIC-HILIC with ACN:Water and 0.1% FA	420.5 seconds	40023050
Meister zic-pHILIC pH9.3 = Merck SeQuant ZIC-pHILIC column with ACN:Water 5mM NH4Ac pH9.3 and 5mM ammonium acetate in water	27.0 seconds	40023050

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 - Sabinyl acetate 10V, Positive-QTOF	splash10-0002-0900000000-9adbe7eb65d8a25b4caf	2016-08-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Sabinyl acetate 20V, Positive-QTOF	splash10-0f7a-2900000000-be5418d59391716583db	2016-08-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Sabinyl acetate 40V, Positive-QTOF	splash10-0fai-9300000000-1cdfce665b5fa88436ae	2016-08-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Sabinyl acetate 10V, Negative-QTOF	splash10-0f6x-1900000000-e275ca1dd30f1bb434a2	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Sabinyl acetate 20V, Negative-QTOF	splash10-0udl-2900000000-d64d9c6626a862b43416	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Sabinyl acetate 40V, Negative-QTOF	splash10-0zg3-5900000000-dce9062455696e6fe43a	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Sabinyl acetate 10V, Positive-QTOF	splash10-0006-9200000000-5455a5c7cb3cb2a89c79	2021-10-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Sabinyl acetate 20V, Positive-QTOF	splash10-0006-9300000000-ebb4902d550366e635a2	2021-10-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Sabinyl acetate 40V, Positive-QTOF	splash10-001l-8900000000-5f25c7420c179338e5eb	2021-10-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Sabinyl acetate 10V, Negative-QTOF	splash10-0006-1900000000-6df5d5cdb7066f05bd53	2021-10-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Sabinyl acetate 20V, Negative-QTOF	splash10-0pb9-8900000000-71cbecee23c9e4a39c25	2021-10-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Sabinyl acetate 40V, Negative-QTOF	splash10-0a4l-9200000000-0d4c41d4cca50d1c1b91	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

FDB006949

KNApSAcK ID

C00058715

Chemspider ID

85073

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

94266

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 Sabinyl acetate (HMDB0302933)

MOL for HMDB0302933 (Sabinyl acetate)

3D MOL for HMDB0302933 (Sabinyl acetate)

3D SDF for HMDB0302933 (Sabinyl acetate)

3D-SDF for HMDB0302933 (Sabinyl acetate)

PDB for HMDB0302933 (Sabinyl acetate)

3D PDB for HMDB0302933 (Sabinyl acetate)

SMILES for HMDB0302933 (Sabinyl acetate)

INCHI for HMDB0302933 (Sabinyl acetate)

Structure for HMDB0302933 (Sabinyl acetate)

3D Structure for HMDB0302933 (Sabinyl acetate)

Predicted Collision Cross Sections

Predicted Retention Times

Underivatized

Predicted Kovats Retention Indices

MS/MS Spectra