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Showing metabocard for Rose oxide (HMDB0036097)

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Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2012-09-11 21:09:52 UTC
Update Date2022-03-07 02:54:47 UTC
HMDB IDHMDB0036097
Secondary Accession Numbers
  • HMDB36097
Metabolite Identification
Common NameRose oxide
DescriptionRose oxide 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. Rose oxide is a fresh, geranium, and green tasting compound. Rose oxide is found, on average, in the highest concentration within lemon balms (Melissa officinalis) and peppermints (Mentha X piperita). Rose oxide has also been detected, but not quantified in, a few different foods, such as black elderberries (Sambucus nigra), cucumbers (Cucumis sativus), and gingers (Zingiber officinale). This could make rose oxide a potential biomarker for the consumption of these foods. Rose oxide is a secondary metabolite. Secondary metabolites are metabolically or physiologically non-essential metabolites that may serve a role as defense or signalling molecules. In some cases they are simply molecules that arise from the incomplete metabolism of other secondary metabolites. Based on a literature review a significant number of articles have been published on Rose oxide.
Structure
Data?1563862820
MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0036097 (Rose oxide)


  Mrv0541 05061308532D          

 11 11  0  0  0  0            999 V2000
    1.4289    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  5  4  1  0  0  0  0
  8  1  1  0  0  0  0
  8  2  1  0  0  0  0
  8  6  2  0  0  0  0
  9  3  1  0  0  0  0
  9  4  1  0  0  0  0
  9  7  1  0  0  0  0
 10  6  1  0  0  0  0
 10  7  1  0  0  0  0
 11  5  1  0  0  0  0
 11 10  1  0  0  0  0
M  END
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3D MOL for HMDB0036097 (Rose oxide)

HMDB0036097
     RDKit          3D
Rose oxide
 29 29  0  0  0  0  0  0  0  0999 V2000
    3.4019   -1.1108   -0.4685 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3466   -0.1825   -0.0017 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6023    1.2774   -0.0331 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2034   -0.6867    0.4308 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0794    0.1541    0.9208 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5757    0.8091   -0.2796 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0796    0.5475   -0.1230 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8222    1.2543   -1.2018 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2279   -0.9582   -0.1699 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5393   -1.4920    1.0866 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7971   -0.5289    1.7207 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4386   -1.1070   -1.5969 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3886   -0.7014   -0.1535 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2340   -2.1483   -0.1046 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7133    1.4601   -0.1109 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1056    1.6937   -0.9548 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2417    1.8034    0.8775 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0300   -1.7592    0.4480 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4850    1.0067    1.5393 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2922    0.2415   -1.2124 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3511    1.8746   -0.3664 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3843    0.8743    0.8958 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7455    0.7824   -1.5281 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1192    1.4199   -2.0531 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0863    2.2848   -0.8257 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2568   -1.2977   -0.2627 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6439   -1.3209   -1.0194 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9747   -2.4169    0.8654 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3747   -1.7732    1.7779 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  2  4  2  3
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  7  9  1  0
  9 10  1  0
 10 11  1  0
 11  5  1  0
  1 12  1  0
  1 13  1  0
  1 14  1  0
  3 15  1  0
  3 16  1  0
  3 17  1  0
  4 18  1  0
  5 19  1  0
  6 20  1  0
  6 21  1  0
  7 22  1  0
  8 23  1  0
  8 24  1  0
  8 25  1  0
  9 26  1  0
  9 27  1  0
 10 28  1  0
 10 29  1  0
M  END
Download

3D SDF for HMDB0036097 (Rose oxide)


  Mrv0541 05061308532D          

 11 11  0  0  0  0            999 V2000
    1.4289    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  5  4  1  0  0  0  0
  8  1  1  0  0  0  0
  8  2  1  0  0  0  0
  8  6  2  0  0  0  0
  9  3  1  0  0  0  0
  9  4  1  0  0  0  0
  9  7  1  0  0  0  0
 10  6  1  0  0  0  0
 10  7  1  0  0  0  0
 11  5  1  0  0  0  0
 11 10  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0036097

> <DATABASE_NAME>
hmdb

> <SMILES>
CC1CCOC(C1)C=C(C)C

> <INCHI_IDENTIFIER>
InChI=1S/C10H18O/c1-8(2)6-10-7-9(3)4-5-11-10/h6,9-10H,4-5,7H2,1-3H3

> <INCHI_KEY>
CZCBTSFUTPZVKJ-UHFFFAOYSA-N

> <FORMULA>
C10H18O

> <MOLECULAR_WEIGHT>
154.2493

> <EXACT_MASS>
154.135765198

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_AVERAGE_POLARIZABILITY>
19.33411672481161

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
4-methyl-2-(2-methylprop-1-en-1-yl)oxane

> <ALOGPS_LOGP>
3.30

> <JCHEM_LOGP>
2.6829478226666668

> <ALOGPS_LOGS>
-2.62

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-4.172092453567934

> <JCHEM_POLAR_SURFACE_AREA>
9.23

> <JCHEM_REFRACTIVITY>
48.49150000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.74e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
rose oxide

> <JCHEM_VEBER_RULE>
1

$$$$
Download

3D-SDF for HMDB0036097 (Rose oxide)

HMDB0036097
     RDKit          3D
Rose oxide
 29 29  0  0  0  0  0  0  0  0999 V2000
    3.4019   -1.1108   -0.4685 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3466   -0.1825   -0.0017 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6023    1.2774   -0.0331 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2034   -0.6867    0.4308 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0794    0.1541    0.9208 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5757    0.8091   -0.2796 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0796    0.5475   -0.1230 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8222    1.2543   -1.2018 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2279   -0.9582   -0.1699 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5393   -1.4920    1.0866 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7971   -0.5289    1.7207 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4386   -1.1070   -1.5969 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3886   -0.7014   -0.1535 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2340   -2.1483   -0.1046 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7133    1.4601   -0.1109 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1056    1.6937   -0.9548 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2417    1.8034    0.8775 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0300   -1.7592    0.4480 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4850    1.0067    1.5393 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2922    0.2415   -1.2124 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3511    1.8746   -0.3664 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3843    0.8743    0.8958 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7455    0.7824   -1.5281 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1192    1.4199   -2.0531 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0863    2.2848   -0.8257 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2568   -1.2977   -0.2627 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6439   -1.3209   -1.0194 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9747   -2.4169    0.8654 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3747   -1.7732    1.7779 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  2  4  2  3
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  7  9  1  0
  9 10  1  0
 10 11  1  0
 11  5  1  0
  1 12  1  0
  1 13  1  0
  1 14  1  0
  3 15  1  0
  3 16  1  0
  3 17  1  0
  4 18  1  0
  5 19  1  0
  6 20  1  0
  6 21  1  0
  7 22  1  0
  8 23  1  0
  8 24  1  0
  8 25  1  0
  9 26  1  0
  9 27  1  0
 10 28  1  0
 10 29  1  0
M  END
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PDB for HMDB0036097 (Rose oxide)

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       2.667   6.160   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       4.001   3.850   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -1.334  -0.770   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       1.334  -0.770   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       2.667   0.000   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       1.334   3.850   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       0.000   1.540   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       2.667   4.620   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       1.334   2.310   0.000  0.00  0.00           C+0
HETATM   11  O   UNK     0       2.667   1.540   0.000  0.00  0.00           O+0
CONECT    1    8                                                            
CONECT    2    8                                                            
CONECT    3    9                                                            
CONECT    4    5    9                                                       
CONECT    5    4   11                                                       
CONECT    6    8   10                                                       
CONECT    7    9   10                                                       
CONECT    8    1    2    6                                                  
CONECT    9    3    4    7                                                  
CONECT   10    6    7   11                                                  
CONECT   11    5   10                                                       
MASTER        0    0    0    0    0    0    0    0   11    0   22    0
END
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3D PDB for HMDB0036097 (Rose oxide)

COMPND    HMDB0036097
HETATM    1  C1  UNL     1       3.402  -1.111  -0.469  1.00  0.00           C  
HETATM    2  C2  UNL     1       2.347  -0.182  -0.002  1.00  0.00           C  
HETATM    3  C3  UNL     1       2.602   1.277  -0.033  1.00  0.00           C  
HETATM    4  C4  UNL     1       1.203  -0.687   0.431  1.00  0.00           C  
HETATM    5  C5  UNL     1       0.079   0.154   0.921  1.00  0.00           C  
HETATM    6  C6  UNL     1      -0.576   0.809  -0.280  1.00  0.00           C  
HETATM    7  C7  UNL     1      -2.080   0.548  -0.123  1.00  0.00           C  
HETATM    8  C8  UNL     1      -2.822   1.254  -1.202  1.00  0.00           C  
HETATM    9  C9  UNL     1      -2.228  -0.958  -0.170  1.00  0.00           C  
HETATM   10  C10 UNL     1      -1.539  -1.492   1.087  1.00  0.00           C  
HETATM   11  O1  UNL     1      -0.797  -0.529   1.721  1.00  0.00           O  
HETATM   12  H1  UNL     1       3.439  -1.107  -1.597  1.00  0.00           H  
HETATM   13  H2  UNL     1       4.389  -0.701  -0.153  1.00  0.00           H  
HETATM   14  H3  UNL     1       3.234  -2.148  -0.105  1.00  0.00           H  
HETATM   15  H4  UNL     1       3.713   1.460  -0.111  1.00  0.00           H  
HETATM   16  H5  UNL     1       2.106   1.694  -0.955  1.00  0.00           H  
HETATM   17  H6  UNL     1       2.242   1.803   0.878  1.00  0.00           H  
HETATM   18  H7  UNL     1       1.030  -1.759   0.448  1.00  0.00           H  
HETATM   19  H8  UNL     1       0.485   1.007   1.539  1.00  0.00           H  
HETATM   20  H9  UNL     1      -0.292   0.241  -1.212  1.00  0.00           H  
HETATM   21  H10 UNL     1      -0.351   1.875  -0.366  1.00  0.00           H  
HETATM   22  H11 UNL     1      -2.384   0.874   0.896  1.00  0.00           H  
HETATM   23  H12 UNL     1      -3.745   0.782  -1.528  1.00  0.00           H  
HETATM   24  H13 UNL     1      -2.119   1.420  -2.053  1.00  0.00           H  
HETATM   25  H14 UNL     1      -3.086   2.285  -0.826  1.00  0.00           H  
HETATM   26  H15 UNL     1      -3.257  -1.298  -0.263  1.00  0.00           H  
HETATM   27  H16 UNL     1      -1.644  -1.321  -1.019  1.00  0.00           H  
HETATM   28  H17 UNL     1      -0.975  -2.417   0.865  1.00  0.00           H  
HETATM   29  H18 UNL     1      -2.375  -1.773   1.778  1.00  0.00           H  
CONECT    1    2   12   13   14
CONECT    2    3    4    4
CONECT    3   15   16   17
CONECT    4    5   18
CONECT    5    6   11   19
CONECT    6    7   20   21
CONECT    7    8    9   22
CONECT    8   23   24   25
CONECT    9   10   26   27
CONECT   10   11   28   29
END
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SMILES for HMDB0036097 (Rose oxide)

CC1CCOC(C1)C=C(C)C
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INCHI for HMDB0036097 (Rose oxide)

InChI=1S/C10H18O/c1-8(2)6-10-7-9(3)4-5-11-10/h6,9-10H,4-5,7H2,1-3H3
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View in JSmolView Stereo Labels
Synonyms
ValueSource
4-Methyl-2-(2-methyl-1-propenyl)tetrahydro-2H-pyranChEBI
Tetrahydro-4-methyl-2-(2-methyl-1-propenyl)-2H-pyranChEBI
Tetrahydro-4-methyl-2-(2-methylprop-1-enyl)pyranChEBI
Rose-oxideMeSH
(Z)-Rose oxideHMDB
2-Isobutenyl-4-methyltetrahydropyranHMDB
cis Rose oxideHMDB
FEMA 3236HMDB
Rose oxide , IHMDB
Rose oxide cisHMDB
Rose oxide levoHMDB
tetrahydro-4-Methyl-2-(2-methyl-1-propenyl)pyran, 9ciHMDB
tetrahydro-4-Methyl-2-[2-methyl-1-propenyl]-2H-pyranHMDB
Chemical FormulaC10H18O
Average Molecular Weight154.2493
Monoisotopic Molecular Weight154.135765198
IUPAC Name4-methyl-2-(2-methylprop-1-en-1-yl)oxane
Traditional Namerose oxide
CAS Registry Number16409-43-1
SMILES
CC1CCOC(C1)C=C(C)C
InChI Identifier
InChI=1S/C10H18O/c1-8(2)6-10-7-9(3)4-5-11-10/h6,9-10H,4-5,7H2,1-3H3
InChI KeyCZCBTSFUTPZVKJ-UHFFFAOYSA-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
  • Oxacycle
  • Ether
  • Dialkyl ether
  • Organic oxygen compound
  • Hydrocarbon derivative
  • Organooxygen compound
  • Aliphatic heteromonocyclic compound
Molecular FrameworkAliphatic heteromonocyclic compounds
External DescriptorsNot Available
Ontology
Physiological effect
Organoleptic effect
Disposition
Biological locationSource
ProcessNot Available
RoleNot Available
Physical Properties
StateNot Available
Experimental Molecular Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling Point86.00 °C. @ 20.00 mm HgThe Good Scents Company Information System
Water Solubility764 mg/L @ 20 °C (exp)The Good Scents Company Information System
LogP3.186 (est)The Good Scents Company Information System
Experimental Chromatographic PropertiesNot Available
Predicted Molecular Properties
PropertyValueSource
Water Solubility0.37 g/LALOGPS
logP3.3ALOGPS
logP2.68ChemAxon
logS-2.6ALOGPS
pKa (Strongest Basic)-4.2ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count1ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area9.23 ŲChemAxon
Rotatable Bond Count1ChemAxon
Refractivity48.49 m³·mol⁻¹ChemAxon
Polarizability19.33 ųChemAxon
Number of Rings1ChemAxon
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]+135.7831661259
DarkChem[M-H]-134.44331661259
DeepCCS[M+H]+141.52630932474
DeepCCS[M-H]-138.8530932474
DeepCCS[M-2H]-175.21930932474
DeepCCS[M+Na]+150.60930932474
AllCCS[M+H]+132.732859911
AllCCS[M+H-H2O]+128.232859911
AllCCS[M+NH4]+136.932859911
AllCCS[M+Na]+138.132859911
AllCCS[M-H]-139.132859911
AllCCS[M+Na-2H]-140.732859911
AllCCS[M+HCOO]-142.532859911

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
Rose oxideCC1CCOC(C1)C=C(C)C1328.5Standard polar33892256
Rose oxideCC1CCOC(C1)C=C(C)C1094.1Standard non polar33892256
Rose oxideCC1CCOC(C1)C=C(C)C1106.4Semi standard non polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted GC-MSPredicted GC-MS Spectrum - Rose oxide GC-MS (Non-derivatized) - 70eV, Positivesplash10-0aos-9500000000-2daa25f61007ae428cb82017-09-01Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Rose oxide GC-MS (Non-derivatized) - 70eV, PositiveNot Available2021-10-12Wishart LabView Spectrum

MS/MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Rose oxide 10V, Positive-QTOFsplash10-0a4i-1900000000-149372f88fa8074a4bd12015-04-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Rose oxide 20V, Positive-QTOFsplash10-0aor-9600000000-f302a974d3f4b7aff64a2015-04-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Rose oxide 40V, Positive-QTOFsplash10-0ldl-9000000000-3c15002efcc5364698db2015-04-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Rose oxide 10V, Positive-QTOFsplash10-0a4i-1900000000-149372f88fa8074a4bd12015-04-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Rose oxide 20V, Positive-QTOFsplash10-0aor-9600000000-f302a974d3f4b7aff64a2015-04-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Rose oxide 40V, Positive-QTOFsplash10-0ldl-9000000000-3c15002efcc5364698db2015-04-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Rose oxide 10V, Negative-QTOFsplash10-0udi-1900000000-7b1cc721b7f61d370f4e2015-04-25Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Rose oxide 20V, Negative-QTOFsplash10-0udi-4900000000-415021470c7b3b804fbf2015-04-25Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Rose oxide 40V, Negative-QTOFsplash10-0ap0-9100000000-a526a89a3df301bc7f2b2015-04-25Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Rose oxide 10V, Negative-QTOFsplash10-0udi-1900000000-7b1cc721b7f61d370f4e2015-04-25Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Rose oxide 20V, Negative-QTOFsplash10-0udi-4900000000-415021470c7b3b804fbf2015-04-25Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Rose oxide 40V, Negative-QTOFsplash10-0ap0-9100000000-a526a89a3df301bc7f2b2015-04-25Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Rose oxide 10V, Negative-QTOFsplash10-0udi-0900000000-d2363ae8d4dbdcccda802021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Rose oxide 20V, Negative-QTOFsplash10-0udi-3900000000-a44a1691a9a96f7a67252021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Rose oxide 40V, Negative-QTOFsplash10-0a4i-9000000000-d8ae95f38480653597982021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Rose oxide 10V, Positive-QTOFsplash10-03di-5900000000-cf9f07d1c2ded48f26aa2021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Rose oxide 20V, Positive-QTOFsplash10-0a4i-9000000000-d0a837c1536a267f15ba2021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Rose oxide 40V, Positive-QTOFsplash10-0ap3-9000000000-c976c3394c5736040c1e2021-09-22Wishart LabView Spectrum
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 IDFDB014937
KNApSAcK IDC00053057
Chemspider ID25927
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkRose_oxide
METLIN IDNot Available
PubChem Compound27866
PDB IDNot Available
ChEBI ID90075
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB IDNot Available
Good Scents IDrw1035651
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.. .