Hmdb loader

Showing metabocard for Ocimen quintoxide (HMDB0038185)

Jump To Section:
IdentificationTaxonomyOntologyPhysical propertiesSpectraBiological propertiesConcentrationsLinksReferencesXML
Show more...Show more...Show more...
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
Thumb
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
Download

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
Download

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

$$$$
Download

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
Download

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
Download

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
Download

SMILES for HMDB0038185 (Ocimen quintoxide)

C\C=C(\C)C1CCC(C)(C)O1
Download

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-
Download
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
Predicted Chromatographic Properties
Spectra
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.. .