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Showing metabocard for Linalool oxide (cis-pyran) (HMDB0304702)

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Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2021-09-24 11:47:15 UTC
Update Date2021-09-24 11:47:15 UTC
HMDB IDHMDB0304702
Secondary Accession NumbersNone
Metabolite Identification
Common NameLinalool oxide (cis-pyran)
Description2-[(2R,5S)-5-ethenyl-2,5-dimethyloxolan-2-yl]propan-2-ol belongs to the class of organic compounds known as oxolanes. These are organic compounds containing an oxolane (tetrahydrofuran) ring, which is a saturated aliphatic five-member ring containing one oxygen and five carbon atoms. Based on a literature review very few articles have been published on 2-[(2R,5S)-5-ethenyl-2,5-dimethyloxolan-2-yl]propan-2-ol.
Structure
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MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0304702 (Linalool oxide (cis-pyran))


  Mrv1652304022019473D          

 13 13  0  0  0  0            999 V2000
    3.3869   -1.6835   -0.3310 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7243    0.3537   -1.1363 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3336   -1.3496    0.5545 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1830    0.6190   -1.3451 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4848    1.9225   -0.0381 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0703   -1.6351   -0.4929 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5264    0.1563    1.0284 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0543    0.0809    1.4560 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0710    0.0879    0.1813 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.4270   -0.2945   -0.4082 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.6144    0.4339    0.1453 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.6915    0.8915    1.1364 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1067   -0.2989   -0.7660 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  6  2  0  0  0  0
  2  9  1  0  0  0  0
  3  9  1  0  0  0  0
 10  4  1  6  0  0  0
 11  5  1  6  0  0  0
  6 10  1  0  0  0  0
  7  8  1  0  0  0  0
  7 10  1  0  0  0  0
  8 11  1  0  0  0  0
  9 11  1  0  0  0  0
  9 12  1  0  0  0  0
 10 13  1  0  0  0  0
 11 13  1  0  0  0  0
M  END
Download

3D MOL for HMDB0304702 (Linalool oxide (cis-pyran))

HMDB0304702
     RDKit          3D
Linalool oxide (cis-pyran)
 33 33  0  0  0  0  0  0  0  0999 V2000
    3.1822    1.1991    1.4155 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8885    0.9166    1.5364 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3322   -0.1231    0.6210 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.2723   -1.3253    0.7401 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3901    0.4628   -0.7759 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1733   -0.1422   -1.4313 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6738   -0.6044   -0.2735 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.0124   -2.0661   -0.5382 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9250    0.2467   -0.2610 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5338    1.7053   -0.1616 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8341   -0.0685    0.8937 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6475    0.0918   -1.4432 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0333   -0.4508    0.8853 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8284    0.7127    0.6942 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6702    1.9475    2.0460 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2934    1.4324    2.2722 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0102   -1.2578   -0.1061 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7360   -2.2748    0.7606 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8889   -1.2698    1.6616 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2727    1.5658   -0.7580 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3308    0.2410   -1.2992 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3165    0.5763   -2.0921 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5163   -0.9880   -2.0759 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0785   -2.5751    0.4461 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2516   -2.5526   -1.1785 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9695   -2.1046   -1.1050 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2888    2.0983   -1.1471 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6999    1.8154    0.5861 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4180    2.2374    0.2973 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2377    0.8696    1.3624 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3548   -0.6326    1.6974 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7319   -0.6400    0.5734 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8452    0.9570   -1.8765 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  3
  3  2  1  1
  3  4  1  0
  3  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  6
  7  9  1  0
  9 10  1  0
  9 11  1  0
  9 12  1  0
  7 13  1  0
 13  3  1  0
  1 14  1  0
  1 15  1  0
  2 16  1  0
  4 17  1  0
  4 18  1  0
  4 19  1  0
  5 20  1  0
  5 21  1  0
  6 22  1  0
  6 23  1  0
  8 24  1  0
  8 25  1  0
  8 26  1  0
 10 27  1  0
 10 28  1  0
 10 29  1  0
 11 30  1  0
 11 31  1  0
 11 32  1  0
 12 33  1  0
M  END
Download

3D SDF for HMDB0304702 (Linalool oxide (cis-pyran))


  Mrv1652304022019473D          

 13 13  0  0  0  0            999 V2000
    3.3869   -1.6835   -0.3310 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7243    0.3537   -1.1363 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3336   -1.3496    0.5545 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1830    0.6190   -1.3451 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4848    1.9225   -0.0381 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0703   -1.6351   -0.4929 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5264    0.1563    1.0284 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0543    0.0809    1.4560 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0710    0.0879    0.1813 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.4270   -0.2945   -0.4082 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.6144    0.4339    0.1453 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.6915    0.8915    1.1364 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1067   -0.2989   -0.7660 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  6  2  0  0  0  0
  2  9  1  0  0  0  0
  3  9  1  0  0  0  0
 10  4  1  6  0  0  0
 11  5  1  6  0  0  0
  6 10  1  0  0  0  0
  7  8  1  0  0  0  0
  7 10  1  0  0  0  0
  8 11  1  0  0  0  0
  9 11  1  0  0  0  0
  9 12  1  0  0  0  0
 10 13  1  0  0  0  0
 11 13  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0304702

> <DATABASE_NAME>
hmdb

> <SMILES>
CC(C)(O)[C@@]1(C)CC[C@](C)(O1)C=C

> <INCHI_IDENTIFIER>
InChI=1S/C11H20O2/c1-6-10(4)7-8-11(5,13-10)9(2,3)12/h6,12H,1,7-8H2,2-5H3/t10-,11-/m1/s1

> <INCHI_KEY>
SUOCCLKULOHEBG-GHMZBOCLSA-N

> <FORMULA>
C11H20O2

> <MOLECULAR_WEIGHT>
184.279

> <EXACT_MASS>
184.146329884

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
33

> <JCHEM_AVERAGE_POLARIZABILITY>
21.237663367336566

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2-[(2R,5S)-5-ethenyl-2,5-dimethyloxolan-2-yl]propan-2-ol

> <ALOGPS_LOGP>
1.99

> <JCHEM_LOGP>
1.9493338826666666

> <ALOGPS_LOGS>
-2.72

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
14.110562769006126

> <JCHEM_PKA_STRONGEST_BASIC>
-3.187839844836719

> <JCHEM_POLAR_SURFACE_AREA>
29.46

> <JCHEM_REFRACTIVITY>
53.6823

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.52e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-[(2R,5S)-5-ethenyl-2,5-dimethyloxolan-2-yl]propan-2-ol

> <JCHEM_VEBER_RULE>
1

$$$$
Download

3D-SDF for HMDB0304702 (Linalool oxide (cis-pyran))

HMDB0304702
     RDKit          3D
Linalool oxide (cis-pyran)
 33 33  0  0  0  0  0  0  0  0999 V2000
    3.1822    1.1991    1.4155 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8885    0.9166    1.5364 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3322   -0.1231    0.6210 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.2723   -1.3253    0.7401 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3901    0.4628   -0.7759 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1733   -0.1422   -1.4313 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6738   -0.6044   -0.2735 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.0124   -2.0661   -0.5382 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9250    0.2467   -0.2610 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5338    1.7053   -0.1616 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8341   -0.0685    0.8937 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6475    0.0918   -1.4432 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0333   -0.4508    0.8853 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8284    0.7127    0.6942 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6702    1.9475    2.0460 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2934    1.4324    2.2722 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0102   -1.2578   -0.1061 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7360   -2.2748    0.7606 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8889   -1.2698    1.6616 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2727    1.5658   -0.7580 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3308    0.2410   -1.2992 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3165    0.5763   -2.0921 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5163   -0.9880   -2.0759 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0785   -2.5751    0.4461 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2516   -2.5526   -1.1785 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9695   -2.1046   -1.1050 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2888    2.0983   -1.1471 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6999    1.8154    0.5861 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4180    2.2374    0.2973 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2377    0.8696    1.3624 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3548   -0.6326    1.6974 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7319   -0.6400    0.5734 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8452    0.9570   -1.8765 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  3
  3  2  1  1
  3  4  1  0
  3  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  6
  7  9  1  0
  9 10  1  0
  9 11  1  0
  9 12  1  0
  7 13  1  0
 13  3  1  0
  1 14  1  0
  1 15  1  0
  2 16  1  0
  4 17  1  0
  4 18  1  0
  4 19  1  0
  5 20  1  0
  5 21  1  0
  6 22  1  0
  6 23  1  0
  8 24  1  0
  8 25  1  0
  8 26  1  0
 10 27  1  0
 10 28  1  0
 10 29  1  0
 11 30  1  0
 11 31  1  0
 11 32  1  0
 12 33  1  0
M  END
Download

PDB for HMDB0304702 (Linalool oxide (cis-pyran))

HEADER    PROTEIN                                 02-APR-20   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   02-APR-20         0                                  
HETATM    1  C   UNK     0       3.387  -1.684  -0.331  0.00  0.00           C+0
HETATM    2  C   UNK     0      -2.724   0.354  -1.136  0.00  0.00           C+0
HETATM    3  C   UNK     0      -2.334  -1.350   0.555  0.00  0.00           C+0
HETATM    4  C   UNK     0       2.183   0.619  -1.345  0.00  0.00           C+0
HETATM    5  C   UNK     0      -0.485   1.923  -0.038  0.00  0.00           C+0
HETATM    6  C   UNK     0       2.070  -1.635  -0.493  0.00  0.00           C+0
HETATM    7  C   UNK     0       1.526   0.156   1.028  0.00  0.00           C+0
HETATM    8  C   UNK     0       0.054   0.081   1.456  0.00  0.00           C+0
HETATM    9  C   UNK     0      -2.071   0.088   0.181  0.00  0.00           C+0
HETATM   10  C   UNK     0       1.427  -0.295  -0.408  0.00  0.00           C+0
HETATM   11  C   UNK     0      -0.614   0.434   0.145  0.00  0.00           C+0
HETATM   12  O   UNK     0      -2.692   0.892   1.136  0.00  0.00           O+0
HETATM   13  O   UNK     0       0.107  -0.299  -0.766  0.00  0.00           O+0
CONECT    1    6                                                            
CONECT    2    9                                                            
CONECT    3    9                                                            
CONECT    4   10                                                            
CONECT    5   11                                                            
CONECT    6    1   10                                                       
CONECT    7    8   10                                                       
CONECT    8    7   11                                                       
CONECT    9    2    3   11   12                                             
CONECT   10    4    6    7   13                                             
CONECT   11    5    8    9   13                                             
CONECT   12    9                                                            
CONECT   13   10   11                                                       
MASTER        0    0    0    0    0    0    0    0   13    0   26    0
END
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3D PDB for HMDB0304702 (Linalool oxide (cis-pyran))

COMPND    HMDB0304702
HETATM    1  C1  UNL     1       3.182   1.199   1.416  1.00  0.00           C  
HETATM    2  C2  UNL     1       1.889   0.917   1.536  1.00  0.00           C  
HETATM    3  C3  UNL     1       1.332  -0.123   0.621  1.00  0.00           C  
HETATM    4  C4  UNL     1       2.272  -1.325   0.740  1.00  0.00           C  
HETATM    5  C5  UNL     1       1.390   0.463  -0.776  1.00  0.00           C  
HETATM    6  C6  UNL     1       0.173  -0.142  -1.431  1.00  0.00           C  
HETATM    7  C7  UNL     1      -0.674  -0.604  -0.273  1.00  0.00           C  
HETATM    8  C8  UNL     1      -1.012  -2.066  -0.538  1.00  0.00           C  
HETATM    9  C9  UNL     1      -1.925   0.247  -0.261  1.00  0.00           C  
HETATM   10  C10 UNL     1      -1.534   1.705  -0.162  1.00  0.00           C  
HETATM   11  C11 UNL     1      -2.834  -0.068   0.894  1.00  0.00           C  
HETATM   12  O1  UNL     1      -2.648   0.092  -1.443  1.00  0.00           O  
HETATM   13  O2  UNL     1       0.033  -0.451   0.885  1.00  0.00           O  
HETATM   14  H1  UNL     1       3.828   0.713   0.694  1.00  0.00           H  
HETATM   15  H2  UNL     1       3.670   1.947   2.046  1.00  0.00           H  
HETATM   16  H3  UNL     1       1.293   1.432   2.272  1.00  0.00           H  
HETATM   17  H4  UNL     1       3.010  -1.258  -0.106  1.00  0.00           H  
HETATM   18  H5  UNL     1       1.736  -2.275   0.761  1.00  0.00           H  
HETATM   19  H6  UNL     1       2.889  -1.270   1.662  1.00  0.00           H  
HETATM   20  H7  UNL     1       1.273   1.566  -0.758  1.00  0.00           H  
HETATM   21  H8  UNL     1       2.331   0.241  -1.299  1.00  0.00           H  
HETATM   22  H9  UNL     1      -0.317   0.576  -2.092  1.00  0.00           H  
HETATM   23  H10 UNL     1       0.516  -0.988  -2.076  1.00  0.00           H  
HETATM   24  H11 UNL     1      -1.078  -2.575   0.446  1.00  0.00           H  
HETATM   25  H12 UNL     1      -0.252  -2.553  -1.179  1.00  0.00           H  
HETATM   26  H13 UNL     1      -1.970  -2.105  -1.105  1.00  0.00           H  
HETATM   27  H14 UNL     1      -1.289   2.098  -1.147  1.00  0.00           H  
HETATM   28  H15 UNL     1      -0.700   1.815   0.586  1.00  0.00           H  
HETATM   29  H16 UNL     1      -2.418   2.237   0.297  1.00  0.00           H  
HETATM   30  H17 UNL     1      -3.238   0.870   1.362  1.00  0.00           H  
HETATM   31  H18 UNL     1      -2.355  -0.633   1.697  1.00  0.00           H  
HETATM   32  H19 UNL     1      -3.732  -0.640   0.573  1.00  0.00           H  
HETATM   33  H20 UNL     1      -2.845   0.957  -1.876  1.00  0.00           H  
CONECT    1    2    2   14   15
CONECT    2    3   16
CONECT    3    4    5   13
CONECT    4   17   18   19
CONECT    5    6   20   21
CONECT    6    7   22   23
CONECT    7    8    9   13
CONECT    8   24   25   26
CONECT    9   10   11   12
CONECT   10   27   28   29
CONECT   11   30   31   32
CONECT   12   33
END
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SMILES for HMDB0304702 (Linalool oxide (cis-pyran))

CC(C)(O)[C@@]1(C)CC[C@](C)(O1)C=C
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INCHI for HMDB0304702 (Linalool oxide (cis-pyran))

InChI=1S/C11H20O2/c1-6-10(4)7-8-11(5,13-10)9(2,3)12/h6,12H,1,7-8H2,2-5H3/t10-,11-/m1/s1
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View in JSmolView Stereo Labels
SynonymsNot Available
Chemical FormulaC11H20O2
Average Molecular Weight184.279
Monoisotopic Molecular Weight184.146329884
IUPAC Name2-[(2R,5S)-5-ethenyl-2,5-dimethyloxolan-2-yl]propan-2-ol
Traditional Name2-[(2R,5S)-5-ethenyl-2,5-dimethyloxolan-2-yl]propan-2-ol
CAS Registry NumberNot Available
SMILES
CC(C)(O)[C@@]1(C)CC[C@](C)(O1)C=C
InChI Identifier
InChI=1S/C11H20O2/c1-6-10(4)7-8-11(5,13-10)9(2,3)12/h6,12H,1,7-8H2,2-5H3/t10-,11-/m1/s1
InChI KeySUOCCLKULOHEBG-GHMZBOCLSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as oxolanes. These are organic compounds containing an oxolane (tetrahydrofuran) ring, which is a saturated aliphatic five-member ring containing one oxygen and five carbon atoms.
KingdomOrganic compounds
Super ClassOrganoheterocyclic compounds
ClassOxolanes
Sub ClassNot Available
Direct ParentOxolanes
Alternative Parents
Substituents
  • Tertiary alcohol
  • Oxolane
  • Oxacycle
  • Ether
  • Dialkyl ether
  • Organic oxygen compound
  • Hydrocarbon derivative
  • Organooxygen compound
  • Alcohol
  • Aliphatic heteromonocyclic compound
Molecular FrameworkAliphatic heteromonocyclic 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
logP1.99ALOGPS
logP1.95ChemAxon
logS-2.7ALOGPS
pKa (Strongest Acidic)14.11ChemAxon
pKa (Strongest Basic)-3.2ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count2ChemAxon
Hydrogen Donor Count1ChemAxon
Polar Surface Area29.46 ŲChemAxon
Rotatable Bond Count2ChemAxon
Refractivity53.68 m³·mol⁻¹ChemAxon
Polarizability21.24 ųChemAxon
Number of Rings1ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleNoChemAxon
Predicted Chromatographic Properties

Predicted Collision Cross Sections

PredictorAdduct TypeCCS Value (Å2)Reference
AllCCS[M+H]+140.43932859911
AllCCS[M+H-H2O]+136.31932859911
AllCCS[M+Na]+145.38332859911
AllCCS[M+NH4]+144.27732859911
AllCCS[M-H]-146.00732859911
AllCCS[M+Na-2H]-147.24632859911
AllCCS[M+HCOO]-148.69432859911
DeepCCS[M+H]+147.06230932474
DeepCCS[M-H]-144.68630932474
DeepCCS[M-2H]-177.61330932474
DeepCCS[M+Na]+153.13730932474

Predicted Kovats Retention Indices

Not Available
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted GC-MSPredicted GC-MS Spectrum - Linalool oxide (cis-pyran) GC-MS (Non-derivatized) - 70eV, Positivesplash10-056r-9600000000-0a0307b93b281bca06ae2017-07-27Wishart LabView Spectrum

MS/MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Linalool oxide (cis-pyran) 10V, Positive-QTOFsplash10-000i-1900000000-42aa1eaa23286425da552017-06-28Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Linalool oxide (cis-pyran) 20V, Positive-QTOFsplash10-000i-9800000000-890f18a623036d296ca92017-06-28Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Linalool oxide (cis-pyran) 40V, Positive-QTOFsplash10-0q2i-9200000000-ec5ee36ab7b0319986282017-06-28Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Linalool oxide (cis-pyran) 10V, Negative-QTOFsplash10-001i-0900000000-d34b4bc4761292c333232017-06-28Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Linalool oxide (cis-pyran) 20V, Negative-QTOFsplash10-001i-2900000000-be36ec257ce1551baba32017-06-28Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Linalool oxide (cis-pyran) 40V, Negative-QTOFsplash10-0159-9200000000-f266a10a307a5c834faa2017-06-28Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Linalool oxide (cis-pyran) 10V, Positive-QTOFsplash10-0019-5900000000-15cf28979aeabff3dd072021-10-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Linalool oxide (cis-pyran) 20V, Positive-QTOFsplash10-0536-9100000000-892e240e6ca9ece4c6142021-10-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Linalool oxide (cis-pyran) 40V, Positive-QTOFsplash10-0pb9-9000000000-e4b7e91d66c3bce952652021-10-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Linalool oxide (cis-pyran) 10V, Negative-QTOFsplash10-001i-0900000000-bdf024d2f8d89dbc72d22021-10-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Linalool oxide (cis-pyran) 20V, Negative-QTOFsplash10-057i-1900000000-dd949b25019cc5bcebd52021-10-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Linalool oxide (cis-pyran) 40V, Negative-QTOFsplash10-0a4l-9300000000-b6c74cac8b5486effd972021-10-22Wishart 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 IDFDB097310
KNApSAcK IDNot Available
Chemspider IDNot Available
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound102328483
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