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Showing metabocard for Ocimen quintoxide (HMDB0038185)

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Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2012-09-11 23:27:59 UTC
Update Date2023-02-21 17:26:24 UTC
HMDB IDHMDB0038185
Secondary Accession Numbers
  • HMDB38185
Metabolite Identification
Common NameOcimen quintoxide
DescriptionOcimen quintoxide belongs to the class of organic compounds known as tetrahydrofurans. These are heterocyclic compounds containing a saturated, aliphatic, five-membered ring where a carbon is replaced by an oxygen. Ocimen quintoxide is a sweet, celery, and citrus tasting compound. Ocimen quintoxide is found, on average, in the highest concentration within limes (Citrus aurantiifolia). Ocimen quintoxide has also been detected, but not quantified in, citrus. This could make ocimen quintoxide a potential biomarker for the consumption of these foods. Based on a literature review very few articles have been published on Ocimen quintoxide.
Structure
Data?1677000384
MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0038185 (Ocimen quintoxide)


  Mrv0541 05061310172D          

 11 11  0  0  0  0            999 V2000
   -1.4857    0.0172    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0059   -1.5764    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1198    1.7274    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0157    1.7274    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1501   -0.7365    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9803   -0.1553    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2352    0.6294    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3297   -0.8227    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1553   -0.1553    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5678    1.1143    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0997    0.6294    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  5  1  1  0  0  0  0
  7  6  1  0  0  0  0
  8  2  1  0  0  0  0
  8  5  2  0  0  0  0
  9  6  1  0  0  0  0
  9  8  1  0  0  0  0
 10  3  1  0  0  0  0
 10  4  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
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3D MOL for HMDB0038185 (Ocimen quintoxide)

HMDB0038185
     RDKit          3D
Ocimen quintoxide
 29 29  0  0  0  0  0  0  0  0999 V2000
    2.9100   -1.3967    1.0063 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8728   -0.0803    0.3300 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7072    0.3680   -0.0943 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6892    1.6936   -0.7720 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4889   -0.4495    0.1171 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1431   -0.7846   -1.2115 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6121   -0.8317   -0.8593 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6770    0.1146    0.3106 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7918   -0.3455    1.2238 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0449    1.5299   -0.1466 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4521    0.1640    0.9034 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9556   -1.6002    1.3125 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6299   -2.2257    0.3170 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3059   -1.4173    1.9371 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8073    0.4983    0.1926 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5301    2.3328   -0.4320 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8037    1.5851   -1.8794 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7595    2.2603   -0.5558 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7714   -1.4071    0.5934 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1380   -1.7888   -1.5858 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0837   -0.0558   -1.9944 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8718   -1.8539   -0.5047 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2333   -0.5072   -1.7096 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9275    0.3702    2.0815 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7340   -0.2956    0.6044 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6806   -1.3781    1.5668 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5103    1.6867   -1.1219 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1374    1.5963   -0.2535 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6372    2.2182    0.6242 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  3  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  8 10  1  0
  8 11  1  0
 11  5  1  0
  1 12  1  0
  1 13  1  0
  1 14  1  0
  2 15  1  0
  4 16  1  0
  4 17  1  0
  4 18  1  0
  5 19  1  0
  6 20  1  0
  6 21  1  0
  7 22  1  0
  7 23  1  0
  9 24  1  0
  9 25  1  0
  9 26  1  0
 10 27  1  0
 10 28  1  0
 10 29  1  0
M  END
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3D SDF for HMDB0038185 (Ocimen quintoxide)


  Mrv0541 05061310172D          

 11 11  0  0  0  0            999 V2000
   -1.4857    0.0172    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0059   -1.5764    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1198    1.7274    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0157    1.7274    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1501   -0.7365    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9803   -0.1553    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2352    0.6294    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3297   -0.8227    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1553   -0.1553    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5678    1.1143    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0997    0.6294    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  5  1  1  0  0  0  0
  7  6  1  0  0  0  0
  8  2  1  0  0  0  0
  8  5  2  0  0  0  0
  9  6  1  0  0  0  0
  9  8  1  0  0  0  0
 10  3  1  0  0  0  0
 10  4  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>
HMDB0038185

> <DATABASE_NAME>
hmdb

> <SMILES>
C\C=C(\C)C1CCC(C)(C)O1

> <INCHI_IDENTIFIER>
InChI=1S/C10H18O/c1-5-8(2)9-6-7-10(3,4)11-9/h5,9H,6-7H2,1-4H3/b8-5-

> <INCHI_KEY>
LPEYLSKLVYWOEQ-YVMONPNESA-N

> <FORMULA>
C10H18O

> <MOLECULAR_WEIGHT>
154.2493

> <EXACT_MASS>
154.135765198

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_AVERAGE_POLARIZABILITY>
18.914663067724923

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
5-[(2Z)-but-2-en-2-yl]-2,2-dimethyloxolane

> <ALOGPS_LOGP>
3.82

> <JCHEM_LOGP>
2.6485117543333327

> <ALOGPS_LOGS>
-2.55

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-4.21342096490661

> <JCHEM_POLAR_SURFACE_AREA>
9.23

> <JCHEM_REFRACTIVITY>
48.398900000000005

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.38e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
5-[(2Z)-but-2-en-2-yl]-2,2-dimethyloxolane

> <JCHEM_VEBER_RULE>
1

$$$$
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3D-SDF for HMDB0038185 (Ocimen quintoxide)

HMDB0038185
     RDKit          3D
Ocimen quintoxide
 29 29  0  0  0  0  0  0  0  0999 V2000
    2.9100   -1.3967    1.0063 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8728   -0.0803    0.3300 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7072    0.3680   -0.0943 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6892    1.6936   -0.7720 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4889   -0.4495    0.1171 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1431   -0.7846   -1.2115 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6121   -0.8317   -0.8593 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6770    0.1146    0.3106 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7918   -0.3455    1.2238 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0449    1.5299   -0.1466 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4521    0.1640    0.9034 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9556   -1.6002    1.3125 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6299   -2.2257    0.3170 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3059   -1.4173    1.9371 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8073    0.4983    0.1926 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5301    2.3328   -0.4320 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8037    1.5851   -1.8794 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7595    2.2603   -0.5558 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7714   -1.4071    0.5934 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1380   -1.7888   -1.5858 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0837   -0.0558   -1.9944 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8718   -1.8539   -0.5047 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2333   -0.5072   -1.7096 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9275    0.3702    2.0815 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7340   -0.2956    0.6044 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6806   -1.3781    1.5668 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5103    1.6867   -1.1219 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1374    1.5963   -0.2535 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6372    2.2182    0.6242 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  3  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  8 10  1  0
  8 11  1  0
 11  5  1  0
  1 12  1  0
  1 13  1  0
  1 14  1  0
  2 15  1  0
  4 16  1  0
  4 17  1  0
  4 18  1  0
  5 19  1  0
  6 20  1  0
  6 21  1  0
  7 22  1  0
  7 23  1  0
  9 24  1  0
  9 25  1  0
  9 26  1  0
 10 27  1  0
 10 28  1  0
 10 29  1  0
M  END
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PDB for HMDB0038185 (Ocimen quintoxide)

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      -2.773   0.032   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       0.011  -2.943   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       2.090   3.224   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       0.029   3.224   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -2.147  -1.375   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       1.830  -0.290   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       2.306   1.175   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -0.615  -1.536   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       0.290  -0.290   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       1.060   2.080   0.000  0.00  0.00           C+0
HETATM   11  O   UNK     0      -0.186   1.175   0.000  0.00  0.00           O+0
CONECT    1    5                                                            
CONECT    2    8                                                            
CONECT    3   10                                                            
CONECT    4   10                                                            
CONECT    5    1    8                                                       
CONECT    6    7    9                                                       
CONECT    7    6   10                                                       
CONECT    8    2    5    9                                                  
CONECT    9    6    8   11                                                  
CONECT   10    3    4    7   11                                             
CONECT   11    9   10                                                       
MASTER        0    0    0    0    0    0    0    0   11    0   22    0
END
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3D PDB for HMDB0038185 (Ocimen quintoxide)

COMPND    HMDB0038185
HETATM    1  C1  UNL     1       2.910  -1.397   1.006  1.00  0.00           C  
HETATM    2  C2  UNL     1       2.873  -0.080   0.330  1.00  0.00           C  
HETATM    3  C3  UNL     1       1.707   0.368  -0.094  1.00  0.00           C  
HETATM    4  C4  UNL     1       1.689   1.694  -0.772  1.00  0.00           C  
HETATM    5  C5  UNL     1       0.489  -0.450   0.117  1.00  0.00           C  
HETATM    6  C6  UNL     1      -0.143  -0.785  -1.212  1.00  0.00           C  
HETATM    7  C7  UNL     1      -1.612  -0.832  -0.859  1.00  0.00           C  
HETATM    8  C8  UNL     1      -1.677   0.115   0.311  1.00  0.00           C  
HETATM    9  C9  UNL     1      -2.792  -0.345   1.224  1.00  0.00           C  
HETATM   10  C10 UNL     1      -2.045   1.530  -0.147  1.00  0.00           C  
HETATM   11  O1  UNL     1      -0.452   0.164   0.903  1.00  0.00           O  
HETATM   12  H1  UNL     1       3.956  -1.600   1.312  1.00  0.00           H  
HETATM   13  H2  UNL     1       2.630  -2.226   0.317  1.00  0.00           H  
HETATM   14  H3  UNL     1       2.306  -1.417   1.937  1.00  0.00           H  
HETATM   15  H4  UNL     1       3.807   0.498   0.193  1.00  0.00           H  
HETATM   16  H5  UNL     1       2.530   2.333  -0.432  1.00  0.00           H  
HETATM   17  H6  UNL     1       1.804   1.585  -1.879  1.00  0.00           H  
HETATM   18  H7  UNL     1       0.760   2.260  -0.556  1.00  0.00           H  
HETATM   19  H8  UNL     1       0.771  -1.407   0.593  1.00  0.00           H  
HETATM   20  H9  UNL     1       0.138  -1.789  -1.586  1.00  0.00           H  
HETATM   21  H10 UNL     1       0.084  -0.056  -1.994  1.00  0.00           H  
HETATM   22  H11 UNL     1      -1.872  -1.854  -0.505  1.00  0.00           H  
HETATM   23  H12 UNL     1      -2.233  -0.507  -1.710  1.00  0.00           H  
HETATM   24  H13 UNL     1      -2.928   0.370   2.082  1.00  0.00           H  
HETATM   25  H14 UNL     1      -3.734  -0.296   0.604  1.00  0.00           H  
HETATM   26  H15 UNL     1      -2.681  -1.378   1.567  1.00  0.00           H  
HETATM   27  H16 UNL     1      -1.510   1.687  -1.122  1.00  0.00           H  
HETATM   28  H17 UNL     1      -3.137   1.596  -0.253  1.00  0.00           H  
HETATM   29  H18 UNL     1      -1.637   2.218   0.624  1.00  0.00           H  
CONECT    1    2   12   13   14
CONECT    2    3    3   15
CONECT    3    4    5
CONECT    4   16   17   18
CONECT    5    6   11   19
CONECT    6    7   20   21
CONECT    7    8   22   23
CONECT    8    9   10   11
CONECT    9   24   25   26
CONECT   10   27   28   29
END
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SMILES for HMDB0038185 (Ocimen quintoxide)

C\C=C(\C)C1CCC(C)(C)O1
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INCHI for HMDB0038185 (Ocimen quintoxide)

InChI=1S/C10H18O/c1-5-8(2)9-6-7-10(3,4)11-9/h5,9H,6-7H2,1-4H3/b8-5-
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View in JSmolView Stereo Labels
Synonyms
ValueSource
(+/-)-2,2-dimethyl-5-(1-methyl-1-propenyl)tetrahydrofuranHMDB
(e)-tetrahydro-2,2-Dimethyl-5-(1-methyl-1-propenyl)furanHMDB
2,2-Dimethyl-5-(1 -methyl-1-propenyl)-tetrahydrofuranHMDB
2,2-Dimethyl-5-(1-methyl-1-propenyl)tetrahydrofuranHMDB
2,2-Dimethyl-5-(1-methylpropen-1-yl)tetrahydrofuranHMDB
2,2-Dimethyl-5-(1-methylpropenyl)tetrahydrofuranHMDB
2,2-Dimethyl-5-(1-methylpropenyl)tetrhydrofuranHMDB
2,2-Dimethyl-5-[(1E)-1-methyl-1-propenyl]tetrahydrofuranHMDB
FEMA 3665HMDB
Ocimene quintoxideHMDB
tetrahydro-2,2-Dimethyl-5-(1-methyl-1-propenyl)-furanHMDB
tetrahydro-2,2-Dimethyl-5-(1-methylpropenyl)-furanHMDB
tetrahydro-2,2-Dimethyl-5-(1-methylpropenyl)furanHMDB
Tetrahydrofuran, 2,2-dimethyl-5-(1-methylpropenyl)HMDB
Chemical FormulaC10H18O
Average Molecular Weight154.2493
Monoisotopic Molecular Weight154.135765198
IUPAC Name5-[(2Z)-but-2-en-2-yl]-2,2-dimethyloxolane
Traditional Name5-[(2Z)-but-2-en-2-yl]-2,2-dimethyloxolane
CAS Registry Number7416-35-5
SMILES
C\C=C(\C)C1CCC(C)(C)O1
InChI Identifier
InChI=1S/C10H18O/c1-5-8(2)9-6-7-10(3,4)11-9/h5,9H,6-7H2,1-4H3/b8-5-
InChI KeyLPEYLSKLVYWOEQ-YVMONPNESA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as tetrahydrofurans. These are heterocyclic compounds containing a saturated, aliphatic, five-membered ring where a carbon is replaced by an oxygen.
KingdomOrganic compounds
Super ClassOrganoheterocyclic compounds
ClassTetrahydrofurans
Sub ClassNot Available
Direct ParentTetrahydrofurans
Alternative Parents
Substituents
  • Tetrahydrofuran
  • 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 locationRoute of exposureSource
ProcessNot Available
Role
Industrial applicationBiological role
Physical Properties
StateNot Available
Experimental Molecular Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling Point60.00 °C. @ 15.00 mm HgThe Good Scents Company Information System
Water Solubility0The Good Scents Company Information System
LogP3.103 (est)The Good Scents Company Information System
Experimental Chromatographic PropertiesNot Available
Predicted Molecular Properties
PropertyValueSource
Water Solubility0.44 g/LALOGPS
logP3.82ALOGPS
logP2.65ChemAxon
logS-2.6ALOGPS
pKa (Strongest Basic)-4.2ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count1ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area9.23 ŲChemAxon
Rotatable Bond Count1ChemAxon
Refractivity48.4 m³·mol⁻¹ChemAxon
Polarizability18.91 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]+137.93131661259
DarkChem[M-H]-134.41131661259
DeepCCS[M+H]+143.03630932474
DeepCCS[M-H]-140.3830932474
DeepCCS[M-2H]-176.34130932474
DeepCCS[M+Na]+151.82130932474
AllCCS[M+H]+133.432859911
AllCCS[M+H-H2O]+129.032859911
AllCCS[M+NH4]+137.532859911
AllCCS[M+Na]+138.732859911
AllCCS[M-H]-138.832859911
AllCCS[M+Na-2H]-140.432859911
AllCCS[M+HCOO]-142.332859911

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. Predicted by Afia on May 17, 2022.5.48 minutes32390414
Predicted by Siyang on May 30, 202215.5374 minutes33406817
Predicted by Siyang using ReTip algorithm on June 8, 20222.12 minutes32390414
Fem_Long = Waters ACQUITY UPLC HSS T3 C18 with Water:MeOH and 0.1% Formic Acid2370.7 seconds40023050
Fem_Lipids = Ascentis Express C18 with (60:40 water:ACN):(90:10 IPA:ACN) and 10mM NH4COOH + 0.1% Formic Acid532.3 seconds40023050
Life_Old = Waters ACQUITY UPLC BEH C18 with Water:(20:80 acetone:ACN) and 0.1% Formic Acid194.6 seconds40023050
Life_New = RP Waters ACQUITY UPLC HSS T3 C18 with Water:(30:70 MeOH:ACN) and 0.1% Formic Acid289.0 seconds40023050
RIKEN = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid113.9 seconds40023050
Eawag_XBridgeC18 = XBridge C18 3.5u 2.1x50 mm with Water:MeOH and 0.1% Formic Acid683.5 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 Acid710.1 seconds40023050
HILIC_BDD_2 = Merck SeQuant ZIC-HILIC with ACN(0.1% formic acid):water(16 mM ammonium formate)66.1 seconds40023050
UniToyama_Atlantis = RP Waters Atlantis T3 (2.1 x 150 mm, 5 um) with ACN:Water and 0.1% Formic Acid1225.9 seconds40023050
BDD_C18 = Hypersil Gold 1.9µm C18 with Water:ACN and 0.1% Formic Acid433.7 seconds40023050
UFZ_Phenomenex = Kinetex Core-Shell C18 2.6 um, 3.0 x 100 mm, Phenomenex with Water:MeOH and 0.1% Formic Acid1219.8 seconds40023050
SNU_RIKEN_POS = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid505.6 seconds40023050
RPMMFDA = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid361.0 seconds40023050
MTBLS87 = Merck SeQuant ZIC-pHILIC column with ACN:Water and :ammonium carbonate468.0 seconds40023050
KI_GIAR_zic_HILIC_pH2_7 = Merck SeQuant ZIC-HILIC with ACN:Water and 0.1% FA541.2 seconds40023050
Meister zic-pHILIC pH9.3 = Merck SeQuant ZIC-pHILIC column with ACN:Water 5mM NH4Ac pH9.3 and 5mM ammonium acetate in water14.4 seconds40023050

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
Ocimen quintoxideC\C=C(\C)C1CCC(C)(C)O11214.8Standard polar33892256
Ocimen quintoxideC\C=C(\C)C1CCC(C)(C)O1998.7Standard non polar33892256
Ocimen quintoxideC\C=C(\C)C1CCC(C)(C)O11009.7Semi standard non polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted GC-MSPredicted GC-MS Spectrum - Ocimen quintoxide GC-MS (Non-derivatized) - 70eV, Positivesplash10-0api-9100000000-3e45e6b7489a54a80b2c2017-09-01Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Ocimen quintoxide 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 - Ocimen quintoxide 10V, Positive-QTOFsplash10-0a4i-4900000000-106bf8be04afc671b22f2017-09-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Ocimen quintoxide 20V, Positive-QTOFsplash10-0a4i-9500000000-a1cd1f9371e8284e535c2017-09-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Ocimen quintoxide 40V, Positive-QTOFsplash10-0aor-9000000000-ad4a1bd25d555c8878782017-09-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Ocimen quintoxide 10V, Negative-QTOFsplash10-0udi-0900000000-31313d94f86c9928a5f32017-09-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Ocimen quintoxide 20V, Negative-QTOFsplash10-0udi-0900000000-0518720457b9784963d72017-09-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Ocimen quintoxide 40V, Negative-QTOFsplash10-0aor-9200000000-73785431c856226297d62017-09-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Ocimen quintoxide 10V, Negative-QTOFsplash10-0udi-0900000000-d2363ae8d4dbdcccda802021-09-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Ocimen quintoxide 20V, Negative-QTOFsplash10-0udi-1900000000-2fdd03f3be2a3a020f662021-09-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Ocimen quintoxide 40V, Negative-QTOFsplash10-0k9t-9400000000-d084ce1a183e773cc8762021-09-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Ocimen quintoxide 10V, Positive-QTOFsplash10-0a4i-9200000000-c6ce3b51c5db8fb8b6ca2021-09-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Ocimen quintoxide 20V, Positive-QTOFsplash10-05nb-9000000000-74093bad29c2dce6b1992021-09-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Ocimen quintoxide 40V, Positive-QTOFsplash10-0ap3-9000000000-2f1b16c9e0e7a193e6492021-09-24Wishart LabView Spectrum

IR Spectra

Spectrum TypeDescriptionDeposition DateSourceView
Predicted IR SpectrumIR Ion Spectrum (Predicted IRIS Spectrum, Adduct: [M+H]+)2023-02-04FELIX labView Spectrum
Predicted IR SpectrumIR Ion Spectrum (Predicted IRIS Spectrum, Adduct: [M+Na]+)2023-02-04FELIX labView Spectrum
Biological Properties
Cellular Locations
  • 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 IDFDB017424
KNApSAcK IDC00010348
Chemspider ID4941252
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound6436627
PDB IDNot Available
ChEBI IDNot Available
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB IDNot Available
Good Scents IDrw1007251
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.. .