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Showing metabocard for 1,5-Cineole (HMDB0302230)

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Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2021-09-23 16:09:42 UTC
Update Date2021-09-23 16:09:42 UTC
HMDB IDHMDB0302230
Secondary Accession NumbersNone
Metabolite Identification
Common Name1,5-Cineole
Description1,5-cineole is a member of the class of compounds known as oxanes. Oxanes are compounds containing an oxane (tetrahydropyran) ring, which is a six-member saturated aliphatic heterocycle with one oxygen atom and five carbon atoms. 1,5-cineole is practically insoluble (in water) and an extremely weak basic (essentially neutral) compound (based on its pKa). 1,5-cineole can be found in dill, which makes 1,5-cineole a potential biomarker for the consumption of this food product.
Structure
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MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0302230 (1,5-Cineole)


  Mrv0541 02241212502D          

 11 12  0  0  0  0            999 V2000
   -0.5598    0.1473    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.2743   -0.2652    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2743   -1.0902    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.5598   -1.5027    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1546   -1.0902    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1546   -0.2652    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5598    0.9723    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5598   -2.3277    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1546   -2.7402    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2743   -2.7402    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5598   -0.6777    0.0000 O   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
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  1  7  1  0  0  0  0
  4  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  3 11  1  1  0  0  0
  1 11  1  1  0  0  0
M  END
Download

3D MOL for HMDB0302230 (1,5-Cineole)

HMDB0302230
     RDKit          3D
1,5-Cineole
 29 30  0  0  0  0  0  0  0  0999 V2000
   -2.5814   -1.4138   -0.5390 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9620   -0.3579    0.3543 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8011    0.8758    0.2166 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5587   -0.1089   -0.1139 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2835   -1.3447   -0.0532 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6764   -0.8878   -0.4955 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9703    0.3648    0.2903 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.4484    0.5304    0.4682 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2336    1.5665   -0.2406 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1540    0.9650    0.6374 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.1998    0.4673    1.4357 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6471   -1.5870   -0.2126 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6084   -1.0312   -1.5758 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0534   -2.3660   -0.5134 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9398   -0.6861    1.4068 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7018    1.5756    1.0590 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8656    0.5510    0.1998 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6103    1.3573   -0.7686 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6284    0.2259   -1.1836 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3507   -1.6371    1.0331 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0317   -2.1602   -0.6916 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4018   -1.6678   -0.2698 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5941   -0.6731   -1.5816 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8495   -0.4098    0.8808 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7261    1.4307    1.0405 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8892    0.6274   -0.5606 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0173    1.5899   -1.3055 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6807    2.4970    0.1904 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4855    1.7068    1.1579 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  1
  7  9  1  0
  9 10  1  0
 10 11  1  0
 10  4  1  0
 11  7  1  0
  1 12  1  0
  1 13  1  0
  1 14  1  0
  2 15  1  0
  3 16  1  0
  3 17  1  0
  3 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
  9 27  1  0
  9 28  1  0
 10 29  1  1
M  END
Download

3D SDF for HMDB0302230 (1,5-Cineole)


  Mrv0541 02241212502D          

 11 12  0  0  0  0            999 V2000
   -0.5598    0.1473    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.2743   -0.2652    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2743   -1.0902    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.5598   -1.5027    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1546   -1.0902    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1546   -0.2652    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5598    0.9723    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5598   -2.3277    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1546   -2.7402    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2743   -2.7402    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5598   -0.6777    0.0000 O   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
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  1  7  1  0  0  0  0
  4  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  3 11  1  1  0  0  0
  1 11  1  1  0  0  0
M  END
> <DATABASE_ID>
HMDB0302230

> <DATABASE_NAME>
hmdb

> <SMILES>
CC(C)C1CC[C@@]2(C)C[C@@H]1O2

> <INCHI_IDENTIFIER>
InChI=1S/C10H18O/c1-7(2)8-4-5-10(3)6-9(8)11-10/h7-9H,4-6H2,1-3H3/t8?,9-,10-/m0/s1

> <INCHI_KEY>
SCBPMTMIWOKDGL-AGROOBSYSA-N

> <FORMULA>
C10H18O

> <MOLECULAR_WEIGHT>
154.2493

> <EXACT_MASS>
154.135765198

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_AVERAGE_POLARIZABILITY>
19.058093808140598

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(1S,5S)-1-methyl-4-(propan-2-yl)-6-oxabicyclo[3.1.1]heptane

> <ALOGPS_LOGP>
2.41

> <JCHEM_LOGP>
2.3600217583333327

> <ALOGPS_LOGS>
-3.59

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-4.189530366665244

> <JCHEM_POLAR_SURFACE_AREA>
9.23

> <JCHEM_REFRACTIVITY>
45.6507

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.00e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(1S,5S)-4-isopropyl-1-methyl-6-oxabicyclo[3.1.1]heptane

> <JCHEM_VEBER_RULE>
1

$$$$
Download

3D-SDF for HMDB0302230 (1,5-Cineole)

HMDB0302230
     RDKit          3D
1,5-Cineole
 29 30  0  0  0  0  0  0  0  0999 V2000
   -2.5814   -1.4138   -0.5390 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9620   -0.3579    0.3543 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8011    0.8758    0.2166 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5587   -0.1089   -0.1139 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2835   -1.3447   -0.0532 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6764   -0.8878   -0.4955 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9703    0.3648    0.2903 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.4484    0.5304    0.4682 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2336    1.5665   -0.2406 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1540    0.9650    0.6374 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.1998    0.4673    1.4357 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6471   -1.5870   -0.2126 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6084   -1.0312   -1.5758 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0534   -2.3660   -0.5134 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9398   -0.6861    1.4068 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7018    1.5756    1.0590 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8656    0.5510    0.1998 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6103    1.3573   -0.7686 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6284    0.2259   -1.1836 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3507   -1.6371    1.0331 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0317   -2.1602   -0.6916 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4018   -1.6678   -0.2698 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5941   -0.6731   -1.5816 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8495   -0.4098    0.8808 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7261    1.4307    1.0405 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8892    0.6274   -0.5606 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0173    1.5899   -1.3055 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6807    2.4970    0.1904 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4855    1.7068    1.1579 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  1
  7  9  1  0
  9 10  1  0
 10 11  1  0
 10  4  1  0
 11  7  1  0
  1 12  1  0
  1 13  1  0
  1 14  1  0
  2 15  1  0
  3 16  1  0
  3 17  1  0
  3 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
  9 27  1  0
  9 28  1  0
 10 29  1  1
M  END
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PDB for HMDB0302230 (1,5-Cineole)

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      -1.045   0.275   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -2.379  -0.495   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -2.379  -2.035   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -1.045  -2.805   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       0.289  -2.035   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       0.289  -0.495   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -1.045   1.815   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -1.045  -4.345   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       0.289  -5.115   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      -2.379  -5.115   0.000  0.00  0.00           C+0
HETATM   11  O   UNK     0      -1.045  -1.265   0.000  0.00  0.00           O+0
CONECT    1    2    6    7   11                                             
CONECT    2    1    3                                                       
CONECT    3    2    4   11                                                  
CONECT    4    3    5    8                                                  
CONECT    5    4    6                                                       
CONECT    6    1    5                                                       
CONECT    7    1                                                            
CONECT    8    4    9   10                                                  
CONECT    9    8                                                            
CONECT   10    8                                                            
CONECT   11    3    1                                                       
MASTER        0    0    0    0    0    0    0    0   11    0   24    0
END
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3D PDB for HMDB0302230 (1,5-Cineole)

COMPND    HMDB0302230
HETATM    1  C1  UNL     1      -2.581  -1.414  -0.539  1.00  0.00           C  
HETATM    2  C2  UNL     1      -1.962  -0.358   0.354  1.00  0.00           C  
HETATM    3  C3  UNL     1      -2.801   0.876   0.217  1.00  0.00           C  
HETATM    4  C4  UNL     1      -0.559  -0.109  -0.114  1.00  0.00           C  
HETATM    5  C5  UNL     1       0.283  -1.345  -0.053  1.00  0.00           C  
HETATM    6  C6  UNL     1       1.676  -0.888  -0.495  1.00  0.00           C  
HETATM    7  C7  UNL     1       1.970   0.365   0.290  1.00  0.00           C  
HETATM    8  C8  UNL     1       3.448   0.530   0.468  1.00  0.00           C  
HETATM    9  C9  UNL     1       1.234   1.567  -0.241  1.00  0.00           C  
HETATM   10  C10 UNL     1       0.154   0.965   0.637  1.00  0.00           C  
HETATM   11  O1  UNL     1       1.200   0.467   1.436  1.00  0.00           O  
HETATM   12  H1  UNL     1      -3.647  -1.587  -0.213  1.00  0.00           H  
HETATM   13  H2  UNL     1      -2.608  -1.031  -1.576  1.00  0.00           H  
HETATM   14  H3  UNL     1      -2.053  -2.366  -0.513  1.00  0.00           H  
HETATM   15  H4  UNL     1      -1.940  -0.686   1.407  1.00  0.00           H  
HETATM   16  H5  UNL     1      -2.702   1.576   1.059  1.00  0.00           H  
HETATM   17  H6  UNL     1      -3.866   0.551   0.200  1.00  0.00           H  
HETATM   18  H7  UNL     1      -2.610   1.357  -0.769  1.00  0.00           H  
HETATM   19  H8  UNL     1      -0.628   0.226  -1.184  1.00  0.00           H  
HETATM   20  H9  UNL     1       0.351  -1.637   1.033  1.00  0.00           H  
HETATM   21  H10 UNL     1      -0.032  -2.160  -0.692  1.00  0.00           H  
HETATM   22  H11 UNL     1       2.402  -1.668  -0.270  1.00  0.00           H  
HETATM   23  H12 UNL     1       1.594  -0.673  -1.582  1.00  0.00           H  
HETATM   24  H13 UNL     1       3.849  -0.410   0.881  1.00  0.00           H  
HETATM   25  H14 UNL     1       3.726   1.431   1.041  1.00  0.00           H  
HETATM   26  H15 UNL     1       3.889   0.627  -0.561  1.00  0.00           H  
HETATM   27  H16 UNL     1       1.017   1.590  -1.305  1.00  0.00           H  
HETATM   28  H17 UNL     1       1.681   2.497   0.190  1.00  0.00           H  
HETATM   29  H18 UNL     1      -0.486   1.707   1.158  1.00  0.00           H  
CONECT    1    2   12   13   14
CONECT    2    3    4   15
CONECT    3   16   17   18
CONECT    4    5   10   19
CONECT    5    6   20   21
CONECT    6    7   22   23
CONECT    7    8    9   11
CONECT    8   24   25   26
CONECT    9   10   27   28
CONECT   10   11   29
END
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SMILES for HMDB0302230 (1,5-Cineole)

CC(C)C1CC[C@@]2(C)C[C@@H]1O2
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INCHI for HMDB0302230 (1,5-Cineole)

InChI=1S/C10H18O/c1-7(2)8-4-5-10(3)6-9(8)11-10/h7-9H,4-6H2,1-3H3/t8?,9-,10-/m0/s1
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View in JSmolView Stereo Labels
SynonymsNot Available
Chemical FormulaC10H18O
Average Molecular Weight154.2493
Monoisotopic Molecular Weight154.135765198
IUPAC Name(1S,5S)-1-methyl-4-(propan-2-yl)-6-oxabicyclo[3.1.1]heptane
Traditional Name(1S,5S)-4-isopropyl-1-methyl-6-oxabicyclo[3.1.1]heptane
CAS Registry NumberNot Available
SMILES
CC(C)C1CC[C@@]2(C)C[C@@H]1O2
InChI Identifier
InChI=1S/C10H18O/c1-7(2)8-4-5-10(3)6-9(8)11-10/h7-9H,4-6H2,1-3H3/t8?,9-,10-/m0/s1
InChI KeySCBPMTMIWOKDGL-AGROOBSYSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as oxanes. Oxanes are compounds containing an oxane (tetrahydropyran) ring, which is a six-member saturated aliphatic heterocycle with one oxygen atom and five carbon atoms.
KingdomOrganic compounds
Super ClassOrganoheterocyclic compounds
ClassOxanes
Sub ClassNot Available
Direct ParentOxanes
Alternative Parents
Substituents
  • Oxane
  • Oxetane
  • Oxacycle
  • Ether
  • Dialkyl ether
  • Organic oxygen compound
  • Hydrocarbon derivative
  • Organooxygen compound
  • Aliphatic heteropolycyclic compound
Molecular FrameworkAliphatic heteropolycyclic 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
logP2.41ALOGPS
logP2.36ChemAxon
logS-3.6ALOGPS
pKa (Strongest Basic)-4.2ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count1ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area9.23 ŲChemAxon
Rotatable Bond Count1ChemAxon
Refractivity45.65 m³·mol⁻¹ChemAxon
Polarizability19.06 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]+134.18732859911
AllCCS[M+H-H2O]+129.79832859911
AllCCS[M+Na]+139.45832859911
AllCCS[M+NH4]+138.27832859911
AllCCS[M-H]-140.39832859911
AllCCS[M+Na-2H]-141.63932859911
AllCCS[M+HCOO]-143.07832859911
DeepCCS[M+H]+143.80930932474
DeepCCS[M-H]-141.31530932474
DeepCCS[M-2H]-176.92330932474
DeepCCS[M+Na]+152.20130932474

Predicted Kovats Retention Indices

Not Available
Spectra

MS/MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 1,5-Cineole 10V, Positive-QTOFsplash10-0a4i-0900000000-91bcabd98e7e5f313c2e2016-06-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 1,5-Cineole 20V, Positive-QTOFsplash10-0a4i-0900000000-76cf7e4038265baf6fa92016-06-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 1,5-Cineole 40V, Positive-QTOFsplash10-052r-1900000000-541934628ead4045dcf02016-06-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 1,5-Cineole 10V, Negative-QTOFsplash10-0udi-0900000000-f916f907fcc0c69dfcf52016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 1,5-Cineole 20V, Negative-QTOFsplash10-0udi-0900000000-acf05d437561a51430ff2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 1,5-Cineole 40V, Negative-QTOFsplash10-0udr-1900000000-d8bd1f3a22bce50bc9142016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 1,5-Cineole 10V, Positive-QTOFsplash10-0a4i-1900000000-af8ce1cc17c5b98d74082021-10-21Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 1,5-Cineole 20V, Positive-QTOFsplash10-0a4i-0900000000-94a9e5565ead6cf4eb4a2021-10-21Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 1,5-Cineole 40V, Positive-QTOFsplash10-0006-9000000000-52e514d52715ec1d7f392021-10-21Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 1,5-Cineole 10V, Negative-QTOFsplash10-0udi-0900000000-d2363ae8d4dbdcccda802021-10-21Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 1,5-Cineole 20V, Negative-QTOFsplash10-0udi-0900000000-d2363ae8d4dbdcccda802021-10-21Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 1,5-Cineole 40V, Negative-QTOFsplash10-0udi-0900000000-d2363ae8d4dbdcccda802021-10-21Wishart 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 IDFDB003820
KNApSAcK IDNot Available
Chemspider ID59696307
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem CompoundNot Available
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