Hmdb loader

Showing metabocard for Dehydro-1,8-cineole (HMDB0036085)

Jump To Section:
IdentificationTaxonomyOntologyPhysical propertiesSpectraBiological propertiesConcentrationsLinksReferencesXML
Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2012-09-11 21:09:15 UTC
Update Date2022-03-07 02:54:46 UTC
HMDB IDHMDB0036085
Secondary Accession Numbers
  • HMDB36085
Metabolite Identification
Common NameDehydro-1,8-cineole
DescriptionDehydro-1,8-cineole belongs to the class of organic compounds known as pyrans. Pyrans are compounds containing a pyran ring, which is a six-member heterocyclic, non-aromatic ring with five carbon atoms, one oxygen atom and two ring double bonds. Dehydro-1,8-cineole is a lemon and mint tasting compound. Dehydro-1,8-cineole has been detected, but not quantified in, several different foods, such as herbal tea, teas (Camellia sinensis), red tea, sweet bays (Laurus nobilis), and green tea. This could make dehydro-1,8-cineole a potential biomarker for the consumption of these foods. Based on a literature review a significant number of articles have been published on Dehydro-1,8-cineole.
Structure
Data?1563862818
MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0036085 (Dehydro-1,8-cineole)


  Mrv0541 05061308532D          

 11 12  0  0  0  0            999 V2000
    1.8383   -0.5367    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4864   -1.3502    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0532   -2.5835    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1190   -1.3621    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9605   -0.1141    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2262   -2.1175    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2052   -0.7200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9228   -1.0102    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6614   -1.3425    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0655   -1.7586    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8140   -2.1055    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  6  4  2  0  0  0  0
  7  5  1  0  0  0  0
  8  4  1  0  0  0  0
  8  5  1  0  0  0  0
  9  1  1  0  0  0  0
  9  2  1  0  0  0  0
  9  8  1  0  0  0  0
 10  3  1  0  0  0  0
 10  6  1  0  0  0  0
 10  7  1  0  0  0  0
 11  9  1  0  0  0  0
 11 10  1  0  0  0  0
M  END
Download

3D MOL for HMDB0036085 (Dehydro-1,8-cineole)

HMDB0036085
     RDKit          3D
Dehydro-1,8-cineole
 27 28  0  0  0  0  0  0  0  0999 V2000
   -2.3188    1.0993    0.9316 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2166    0.3487    0.2534 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0755    0.6909   -1.1902 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0635    0.0874   -1.8030 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7333   -0.7694   -0.8375 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2619   -1.8323   -0.3596 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4583   -1.1693    0.2756 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1048    0.1508    0.2966 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1421   -0.4417    1.2100 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7191    1.3993   -0.3396 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0311    0.5587    0.9490 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3525    2.1379    0.5453 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0602    1.1971    2.0197 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3045    0.6167    0.8498 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7743    1.3785   -1.6299 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1836    0.1757   -2.8467 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5772   -1.2388   -1.3337 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5920   -2.3487   -1.3086 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2113   -2.5691    0.3044 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6580   -1.5129    1.2948 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3721   -1.3138   -0.3586 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9182    0.3267    1.4683 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6886   -1.2911    0.7761 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6878   -0.7219    2.1943 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9170    2.1311   -0.5686 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3780    1.8496    0.4270 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2782    1.0606   -1.2198 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  5  8  1  0
  8  9  1  0
  8 10  1  0
  8 11  1  0
  7  2  1  0
 11  2  1  0
  1 12  1  0
  1 13  1  0
  1 14  1  0
  3 15  1  0
  4 16  1  0
  5 17  1  0
  6 18  1  0
  6 19  1  0
  7 20  1  0
  7 21  1  0
  9 22  1  0
  9 23  1  0
  9 24  1  0
 10 25  1  0
 10 26  1  0
 10 27  1  0
M  END
Download

3D SDF for HMDB0036085 (Dehydro-1,8-cineole)


  Mrv0541 05061308532D          

 11 12  0  0  0  0            999 V2000
    1.8383   -0.5367    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4864   -1.3502    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0532   -2.5835    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1190   -1.3621    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9605   -0.1141    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2262   -2.1175    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2052   -0.7200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9228   -1.0102    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6614   -1.3425    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0655   -1.7586    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8140   -2.1055    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  6  4  2  0  0  0  0
  7  5  1  0  0  0  0
  8  4  1  0  0  0  0
  8  5  1  0  0  0  0
  9  1  1  0  0  0  0
  9  2  1  0  0  0  0
  9  8  1  0  0  0  0
 10  3  1  0  0  0  0
 10  6  1  0  0  0  0
 10  7  1  0  0  0  0
 11  9  1  0  0  0  0
 11 10  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0036085

> <DATABASE_NAME>
hmdb

> <SMILES>
CC1(C)OC2(C)CCC1C=C2

> <INCHI_IDENTIFIER>
InChI=1S/C10H16O/c1-9(2)8-4-6-10(3,11-9)7-5-8/h4,6,8H,5,7H2,1-3H3

> <INCHI_KEY>
LOOYOTLEOHYYOV-UHFFFAOYSA-N

> <FORMULA>
C10H16O

> <MOLECULAR_WEIGHT>
152.2334

> <EXACT_MASS>
152.120115134

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_AVERAGE_POLARIZABILITY>
17.84680350370494

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
1,3,3-trimethyl-2-oxabicyclo[2.2.2]oct-5-ene

> <ALOGPS_LOGP>
2.78

> <JCHEM_LOGP>
2.142405409666667

> <ALOGPS_LOGS>
-3.07

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-4.235564070992928

> <JCHEM_POLAR_SURFACE_AREA>
9.23

> <JCHEM_REFRACTIVITY>
46.8235

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.30e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
1,3,3-trimethyl-2-oxabicyclo[2.2.2]oct-5-ene

> <JCHEM_VEBER_RULE>
1

$$$$
Download

3D-SDF for HMDB0036085 (Dehydro-1,8-cineole)

HMDB0036085
     RDKit          3D
Dehydro-1,8-cineole
 27 28  0  0  0  0  0  0  0  0999 V2000
   -2.3188    1.0993    0.9316 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2166    0.3487    0.2534 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0755    0.6909   -1.1902 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0635    0.0874   -1.8030 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7333   -0.7694   -0.8375 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2619   -1.8323   -0.3596 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4583   -1.1693    0.2756 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1048    0.1508    0.2966 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1421   -0.4417    1.2100 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7191    1.3993   -0.3396 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0311    0.5587    0.9490 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3525    2.1379    0.5453 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0602    1.1971    2.0197 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3045    0.6167    0.8498 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7743    1.3785   -1.6299 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1836    0.1757   -2.8467 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5772   -1.2388   -1.3337 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5920   -2.3487   -1.3086 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2113   -2.5691    0.3044 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6580   -1.5129    1.2948 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3721   -1.3138   -0.3586 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9182    0.3267    1.4683 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6886   -1.2911    0.7761 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6878   -0.7219    2.1943 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9170    2.1311   -0.5686 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3780    1.8496    0.4270 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2782    1.0606   -1.2198 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  5  8  1  0
  8  9  1  0
  8 10  1  0
  8 11  1  0
  7  2  1  0
 11  2  1  0
  1 12  1  0
  1 13  1  0
  1 14  1  0
  3 15  1  0
  4 16  1  0
  5 17  1  0
  6 18  1  0
  6 19  1  0
  7 20  1  0
  7 21  1  0
  9 22  1  0
  9 23  1  0
  9 24  1  0
 10 25  1  0
 10 26  1  0
 10 27  1  0
M  END
Download

PDB for HMDB0036085 (Dehydro-1,8-cineole)

HEADER    PROTEIN                                 06-MAY-13   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   06-MAY-13         0                                  
HETATM    1  C   UNK     0       3.431  -1.002   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       4.641  -2.520   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       1.966  -4.823   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       0.222  -2.543   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       1.793  -0.213   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       0.422  -3.953   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       2.250  -1.344   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       1.723  -1.886   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       3.101  -2.506   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       1.989  -3.283   0.000  0.00  0.00           C+0
HETATM   11  O   UNK     0       3.386  -3.930   0.000  0.00  0.00           O+0
CONECT    1    9                                                            
CONECT    2    9                                                            
CONECT    3   10                                                            
CONECT    4    6    8                                                       
CONECT    5    7    8                                                       
CONECT    6    4   10                                                       
CONECT    7    5   10                                                       
CONECT    8    4    5    9                                                  
CONECT    9    1    2    8   11                                             
CONECT   10    3    6    7   11                                             
CONECT   11    9   10                                                       
MASTER        0    0    0    0    0    0    0    0   11    0   24    0
END
Download

3D PDB for HMDB0036085 (Dehydro-1,8-cineole)

COMPND    HMDB0036085
HETATM    1  C1  UNL     1      -2.319   1.099   0.932  1.00  0.00           C  
HETATM    2  C2  UNL     1      -1.217   0.349   0.253  1.00  0.00           C  
HETATM    3  C3  UNL     1      -1.075   0.691  -1.190  1.00  0.00           C  
HETATM    4  C4  UNL     1      -0.063   0.087  -1.803  1.00  0.00           C  
HETATM    5  C5  UNL     1       0.733  -0.769  -0.837  1.00  0.00           C  
HETATM    6  C6  UNL     1      -0.262  -1.832  -0.360  1.00  0.00           C  
HETATM    7  C7  UNL     1      -1.458  -1.169   0.276  1.00  0.00           C  
HETATM    8  C8  UNL     1       1.105   0.151   0.297  1.00  0.00           C  
HETATM    9  C9  UNL     1       2.142  -0.442   1.210  1.00  0.00           C  
HETATM   10  C10 UNL     1       1.719   1.399  -0.340  1.00  0.00           C  
HETATM   11  O1  UNL     1      -0.031   0.559   0.949  1.00  0.00           O  
HETATM   12  H1  UNL     1      -2.353   2.138   0.545  1.00  0.00           H  
HETATM   13  H2  UNL     1      -2.060   1.197   2.020  1.00  0.00           H  
HETATM   14  H3  UNL     1      -3.304   0.617   0.850  1.00  0.00           H  
HETATM   15  H4  UNL     1      -1.774   1.378  -1.630  1.00  0.00           H  
HETATM   16  H5  UNL     1       0.184   0.176  -2.847  1.00  0.00           H  
HETATM   17  H6  UNL     1       1.577  -1.239  -1.334  1.00  0.00           H  
HETATM   18  H7  UNL     1      -0.592  -2.349  -1.309  1.00  0.00           H  
HETATM   19  H8  UNL     1       0.211  -2.569   0.304  1.00  0.00           H  
HETATM   20  H9  UNL     1      -1.658  -1.513   1.295  1.00  0.00           H  
HETATM   21  H10 UNL     1      -2.372  -1.314  -0.359  1.00  0.00           H  
HETATM   22  H11 UNL     1       2.918   0.327   1.468  1.00  0.00           H  
HETATM   23  H12 UNL     1       2.689  -1.291   0.776  1.00  0.00           H  
HETATM   24  H13 UNL     1       1.688  -0.722   2.194  1.00  0.00           H  
HETATM   25  H14 UNL     1       0.917   2.131  -0.569  1.00  0.00           H  
HETATM   26  H15 UNL     1       2.378   1.850   0.427  1.00  0.00           H  
HETATM   27  H16 UNL     1       2.278   1.061  -1.220  1.00  0.00           H  
CONECT    1    2   12   13   14
CONECT    2    3    7   11
CONECT    3    4    4   15
CONECT    4    5   16
CONECT    5    6    8   17
CONECT    6    7   18   19
CONECT    7   20   21
CONECT    8    9   10   11
CONECT    9   22   23   24
CONECT   10   25   26   27
END
Download

SMILES for HMDB0036085 (Dehydro-1,8-cineole)

CC1(C)OC2(C)CCC1C=C2
Download

INCHI for HMDB0036085 (Dehydro-1,8-cineole)

InChI=1S/C10H16O/c1-9(2)8-4-6-10(3,11-9)7-5-8/h4,6,8H,5,7H2,1-3H3
Download
View in JSmolView Stereo Labels
Synonyms
ValueSource
1,3,3-Trimethyl-2-oxabicyclo[2.2.2]oct-5-eneHMDB
1,8-Cineole dehydroHMDB
1,8-DehydrocineoleHMDB
1,8-Epoxy-P-menth-2-eneHMDB
2,3-dehydro-1,8-CineolHMDB
2,3-dehydro-1,8-CineoleHMDB
dehydro-1,8-CineolHMDB
dehydro-1,8-CyneoleHMDB
dehydro-1.8-CineoleHMDB
DehydrocineoleHMDB
Chemical FormulaC10H16O
Average Molecular Weight152.2334
Monoisotopic Molecular Weight152.120115134
IUPAC Name1,3,3-trimethyl-2-oxabicyclo[2.2.2]oct-5-ene
Traditional Name1,3,3-trimethyl-2-oxabicyclo[2.2.2]oct-5-ene
CAS Registry Number92760-25-3
SMILES
CC1(C)OC2(C)CCC1C=C2
InChI Identifier
InChI=1S/C10H16O/c1-9(2)8-4-6-10(3,11-9)7-5-8/h4,6,8H,5,7H2,1-3H3
InChI KeyLOOYOTLEOHYYOV-UHFFFAOYSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as pyrans. Pyrans are compounds containing a pyran ring, which is a six-member heterocyclic, non-aromatic ring with five carbon atoms, one oxygen atom and two ring double bonds.
KingdomOrganic compounds
Super ClassOrganoheterocyclic compounds
ClassPyrans
Sub ClassNot Available
Direct ParentPyrans
Alternative Parents
Substituents
  • Pyran
  • Oxane
  • Oxacycle
  • Ether
  • Dialkyl ether
  • Organic oxygen compound
  • Hydrocarbon derivative
  • Organooxygen compound
  • Aliphatic heteropolycyclic compound
Molecular FrameworkAliphatic heteropolycyclic compounds
External DescriptorsNot Available
Ontology
Not AvailableNot Available
Physical Properties
StateNot Available
Experimental Molecular Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling Point179.00 to 181.00 °C. @ 760.00 mm HgThe Good Scents Company Information System
Water Solubility238.8 mg/L @ 25 °C (est)The Good Scents Company Information System
LogP2.512 (est)The Good Scents Company Information System
Experimental Chromatographic PropertiesNot Available
Predicted Molecular Properties
PropertyValueSource
Water Solubility0.13 g/LALOGPS
logP2.78ALOGPS
logP2.14ChemAxon
logS-3.1ALOGPS
pKa (Strongest Basic)-4.2ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count1ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area9.23 ŲChemAxon
Rotatable Bond Count0ChemAxon
Refractivity46.82 m³·mol⁻¹ChemAxon
Polarizability17.85 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
DarkChem[M+H]+135.29931661259
DarkChem[M-H]-129.33731661259
DeepCCS[M+H]+140.12330932474
DeepCCS[M-H]-136.98630932474
DeepCCS[M-2H]-173.75330932474
DeepCCS[M+Na]+149.23130932474
AllCCS[M+H]+129.432859911
AllCCS[M+H-H2O]+124.832859911
AllCCS[M+NH4]+133.732859911
AllCCS[M+Na]+134.932859911
AllCCS[M-H]-136.432859911
AllCCS[M+Na-2H]-137.632859911
AllCCS[M+HCOO]-139.032859911

Predicted Retention Times

Underivatized

Chromatographic MethodRetention TimeReference
Measured using a Waters Acquity ultraperformance liquid chromatography (UPLC) ethylene-bridged hybrid (BEH) C18 column (100 mm × 2.1 mm; 1.7 μmparticle diameter). Predicted by Afia on May 17, 2022. 3.61 minutes32390414
Predicted by Siyang on May 30, 202211.9955 minutes33406817
Predicted by Siyang using ReTip algorithm on June 8, 20222.68 minutes32390414
AjsUoB = Accucore 150 Amide HILIC with 10mM Ammonium Formate, 0.1% Formic Acid24.1 seconds40023050
Fem_Long = Waters ACQUITY UPLC HSS T3 C18 with Water:MeOH and 0.1% Formic Acid2045.1 seconds40023050
Fem_Lipids = Ascentis Express C18 with (60:40 water:ACN):(90:10 IPA:ACN) and 10mM NH4COOH + 0.1% Formic Acid317.6 seconds40023050
Life_Old = Waters ACQUITY UPLC BEH C18 with Water:(20:80 acetone:ACN) and 0.1% Formic Acid148.5 seconds40023050
Life_New = RP Waters ACQUITY UPLC HSS T3 C18 with Water:(30:70 MeOH:ACN) and 0.1% Formic Acid184.3 seconds40023050
RIKEN = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid75.9 seconds40023050
Eawag_XBridgeC18 = XBridge C18 3.5u 2.1x50 mm with Water:MeOH and 0.1% Formic Acid626.0 seconds40023050
BfG_NTS_RP1 =Agilent Zorbax Eclipse Plus C18 (2.1 mm x 150 mm, 3.5 um) with Water:ACN and 0.1% Formic Acid496.4 seconds40023050
HILIC_BDD_2 = Merck SeQuant ZIC-HILIC with ACN(0.1% formic acid):water(16 mM ammonium formate)92.1 seconds40023050
UniToyama_Atlantis = RP Waters Atlantis T3 (2.1 x 150 mm, 5 um) with ACN:Water and 0.1% Formic Acid1040.7 seconds40023050
BDD_C18 = Hypersil Gold 1.9µm C18 with Water:ACN and 0.1% Formic Acid247.9 seconds40023050
UFZ_Phenomenex = Kinetex Core-Shell C18 2.6 um, 3.0 x 100 mm, Phenomenex with Water:MeOH and 0.1% Formic Acid763.0 seconds40023050
SNU_RIKEN_POS = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid491.1 seconds40023050
RPMMFDA = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid266.1 seconds40023050
MTBLS87 = Merck SeQuant ZIC-pHILIC column with ACN:Water and :ammonium carbonate480.5 seconds40023050
KI_GIAR_zic_HILIC_pH2_7 = Merck SeQuant ZIC-HILIC with ACN:Water and 0.1% FA457.0 seconds40023050
Meister zic-pHILIC pH9.3 = Merck SeQuant ZIC-pHILIC column with ACN:Water 5mM NH4Ac pH9.3 and 5mM ammonium acetate in water12.6 seconds40023050

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
Dehydro-1,8-cineoleCC1(C)OC2(C)CCC1C=C21230.5Standard polar33892256
Dehydro-1,8-cineoleCC1(C)OC2(C)CCC1C=C2985.8Standard non polar33892256
Dehydro-1,8-cineoleCC1(C)OC2(C)CCC1C=C21036.5Semi standard non polar33892256
Spectra
Biological Properties
Cellular Locations
  • Extracellular
  • Membrane
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 IDFDB014921
KNApSAcK IDC00055792
Chemspider ID456244
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound523035
PDB IDNot Available
ChEBI IDNot Available
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB IDNot Available
Good Scents IDrw1102521
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Not Available
General References
  1. (). Yannai, Shmuel. (2004) Dictionary of food compounds with CD-ROM: Additives, flavors, and ingredients. Boca Raton: Chapman & Hall/CRC.. .