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Showing metabocard for Quinceoxepine (HMDB0038107)

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Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2012-09-11 23:23:31 UTC
Update Date2023-02-21 17:26:22 UTC
HMDB IDHMDB0038107
Secondary Accession Numbers
  • HMDB38107
Metabolite Identification
Common NameQuinceoxepine
DescriptionQuinceoxepine belongs to the class of organic compounds known as dialkyl ethers. These are organic compounds containing the dialkyl ether functional group, with the formula ROR', where R and R' are alkyl groups. Quinceoxepine has been detected, but not quantified in, fruits. This could make quinceoxepine a potential biomarker for the consumption of these foods. Based on a literature review very few articles have been published on Quinceoxepine.
Structure
Data?1677000382
MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0038107 (Quinceoxepine)


  Mrv0541 05061310142D          

 13 13  0  0  0  0            999 V2000
   -0.7998   -2.1641    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2477   -1.1922    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8566    2.1882    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7834    0.2009    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5999    1.0053    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1178   -0.7710    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8746    0.0174    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2691   -0.4441    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1133    1.0053    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5567   -1.3757    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8566    1.3632    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0703    0.2009    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4441   -0.4441    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  5  4  1  0  0  0  0
  7  6  2  0  0  0  0
  8  4  1  0  0  0  0
 10  1  2  0  0  0  0
 10  2  1  0  0  0  0
 10  6  1  0  0  0  0
 11  3  1  0  0  0  0
 11  5  2  0  0  0  0
 11  9  1  0  0  0  0
 12  7  1  0  0  0  0
 12  9  1  0  0  0  0
 13  8  1  0  0  0  0
 13 12  1  0  0  0  0
M  END
Download

3D MOL for HMDB0038107 (Quinceoxepine)

HMDB0038107
     RDKit          3D
Quinceoxepine
 31 31  0  0  0  0  0  0  0  0999 V2000
    2.7735    0.4687    1.2459 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5127   -0.1468    0.2750 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2836   -0.1159   -0.2113 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1989   -0.8874   -0.8932 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9091   -1.2378   -1.1078 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0816   -0.8110   -0.0965 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3580    0.6633   -0.0696 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7614    1.0417   -0.3498 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9033    2.3535   -1.1066 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9284    0.5071   -0.0801 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2395   -0.7424    0.6451 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1220   -1.7619    0.5117 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3020   -1.4044   -0.5228 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6716    0.9081    1.7236 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9113    0.7071    1.9852 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3186   -1.0858   -0.6085 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0816    0.7495   -0.8078 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6707    0.1035    0.7499 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8573   -1.2333   -1.6733 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6419   -1.8102   -2.0069 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1166   -1.2276    0.8997 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1384    1.0605    0.9479 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2762    1.1710   -0.8410 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4475    2.2077   -2.0589 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4551    3.1041   -0.4962 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9008    2.7724   -1.3068 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7949    1.0641   -0.4505 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4661   -0.6001    1.6992 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1628   -1.1526    0.1496 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5703   -1.9028    1.4338 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5915   -2.7626    0.2484 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  2  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  8 10  2  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13  6  1  0
  1 14  1  0
  1 15  1  0
  3 16  1  0
  3 17  1  0
  3 18  1  0
  4 19  1  0
  5 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
 11 28  1  0
 11 29  1  0
 12 30  1  0
 12 31  1  0
M  END
Download

3D SDF for HMDB0038107 (Quinceoxepine)


  Mrv0541 05061310142D          

 13 13  0  0  0  0            999 V2000
   -0.7998   -2.1641    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2477   -1.1922    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8566    2.1882    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7834    0.2009    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5999    1.0053    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1178   -0.7710    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8746    0.0174    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2691   -0.4441    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1133    1.0053    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5567   -1.3757    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8566    1.3632    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0703    0.2009    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4441   -0.4441    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  5  4  1  0  0  0  0
  7  6  2  0  0  0  0
  8  4  1  0  0  0  0
 10  1  2  0  0  0  0
 10  2  1  0  0  0  0
 10  6  1  0  0  0  0
 11  3  1  0  0  0  0
 11  5  2  0  0  0  0
 11  9  1  0  0  0  0
 12  7  1  0  0  0  0
 12  9  1  0  0  0  0
 13  8  1  0  0  0  0
 13 12  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0038107

> <DATABASE_NAME>
hmdb

> <SMILES>
CC(=C)\C=C/C1CC(C)=CCCO1

> <INCHI_IDENTIFIER>
InChI=1S/C12H18O/c1-10(2)6-7-12-9-11(3)5-4-8-13-12/h5-7,12H,1,4,8-9H2,2-3H3/b7-6-

> <INCHI_KEY>
JEUOOEBZKFVZGG-SREVYHEPSA-N

> <FORMULA>
C12H18O

> <MOLECULAR_WEIGHT>
178.2707

> <EXACT_MASS>
178.135765198

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_AVERAGE_POLARIZABILITY>
21.518926532735083

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
4-methyl-2-[(1Z)-3-methylbuta-1,3-dien-1-yl]-2,3,6,7-tetrahydrooxepine

> <ALOGPS_LOGP>
3.74

> <JCHEM_LOGP>
2.8625176849999994

> <ALOGPS_LOGS>
-3.10

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-4.176374569422237

> <JCHEM_POLAR_SURFACE_AREA>
9.23

> <JCHEM_REFRACTIVITY>
58.58760000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.42e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
4-methyl-2-[(1Z)-3-methylbuta-1,3-dien-1-yl]-2,3,6,7-tetrahydrooxepine

> <JCHEM_VEBER_RULE>
1

$$$$
Download

3D-SDF for HMDB0038107 (Quinceoxepine)

HMDB0038107
     RDKit          3D
Quinceoxepine
 31 31  0  0  0  0  0  0  0  0999 V2000
    2.7735    0.4687    1.2459 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5127   -0.1468    0.2750 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2836   -0.1159   -0.2113 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1989   -0.8874   -0.8932 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9091   -1.2378   -1.1078 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0816   -0.8110   -0.0965 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3580    0.6633   -0.0696 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7614    1.0417   -0.3498 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9033    2.3535   -1.1066 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9284    0.5071   -0.0801 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2395   -0.7424    0.6451 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1220   -1.7619    0.5117 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3020   -1.4044   -0.5228 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6716    0.9081    1.7236 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9113    0.7071    1.9852 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3186   -1.0858   -0.6085 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0816    0.7495   -0.8078 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6707    0.1035    0.7499 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8573   -1.2333   -1.6733 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6419   -1.8102   -2.0069 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1166   -1.2276    0.8997 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1384    1.0605    0.9479 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2762    1.1710   -0.8410 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4475    2.2077   -2.0589 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4551    3.1041   -0.4962 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9008    2.7724   -1.3068 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7949    1.0641   -0.4505 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4661   -0.6001    1.6992 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1628   -1.1526    0.1496 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5703   -1.9028    1.4338 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5915   -2.7626    0.2484 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  2  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  8 10  2  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13  6  1  0
  1 14  1  0
  1 15  1  0
  3 16  1  0
  3 17  1  0
  3 18  1  0
  4 19  1  0
  5 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
 11 28  1  0
 11 29  1  0
 12 30  1  0
 12 31  1  0
M  END
Download

PDB for HMDB0038107 (Quinceoxepine)

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      -1.493  -4.040   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       0.462  -2.225   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       1.599   4.085   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       3.329   0.375   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       2.986   1.877   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -2.087  -1.439   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -1.633   0.032   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       2.369  -0.829   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       0.211   1.877   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      -1.039  -2.568   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       1.599   2.545   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      -0.131   0.375   0.000  0.00  0.00           C+0
HETATM   13  O   UNK     0       0.829  -0.829   0.000  0.00  0.00           O+0
CONECT    1   10                                                            
CONECT    2   10                                                            
CONECT    3   11                                                            
CONECT    4    5    8                                                       
CONECT    5    4   11                                                       
CONECT    6    7   10                                                       
CONECT    7    6   12                                                       
CONECT    8    4   13                                                       
CONECT    9   11   12                                                       
CONECT   10    1    2    6                                                  
CONECT   11    3    5    9                                                  
CONECT   12    7    9   13                                                  
CONECT   13    8   12                                                       
MASTER        0    0    0    0    0    0    0    0   13    0   26    0
END
Download

3D PDB for HMDB0038107 (Quinceoxepine)

COMPND    HMDB0038107
HETATM    1  C1  UNL     1       2.773   0.469   1.246  1.00  0.00           C  
HETATM    2  C2  UNL     1       2.513  -0.147   0.275  1.00  0.00           C  
HETATM    3  C3  UNL     1       4.284  -0.116  -0.211  1.00  0.00           C  
HETATM    4  C4  UNL     1       2.199  -0.887  -0.893  1.00  0.00           C  
HETATM    5  C5  UNL     1       0.909  -1.238  -1.108  1.00  0.00           C  
HETATM    6  C6  UNL     1      -0.082  -0.811  -0.097  1.00  0.00           C  
HETATM    7  C7  UNL     1      -0.358   0.663  -0.070  1.00  0.00           C  
HETATM    8  C8  UNL     1      -1.761   1.042  -0.350  1.00  0.00           C  
HETATM    9  C9  UNL     1      -1.903   2.354  -1.107  1.00  0.00           C  
HETATM   10  C10 UNL     1      -2.928   0.507  -0.080  1.00  0.00           C  
HETATM   11  C11 UNL     1      -3.240  -0.742   0.645  1.00  0.00           C  
HETATM   12  C12 UNL     1      -2.122  -1.762   0.512  1.00  0.00           C  
HETATM   13  O1  UNL     1      -1.302  -1.404  -0.523  1.00  0.00           O  
HETATM   14  H1  UNL     1       3.672   0.908   1.724  1.00  0.00           H  
HETATM   15  H2  UNL     1       1.911   0.707   1.985  1.00  0.00           H  
HETATM   16  H3  UNL     1       4.319  -1.086  -0.608  1.00  0.00           H  
HETATM   17  H4  UNL     1       4.082   0.750  -0.808  1.00  0.00           H  
HETATM   18  H5  UNL     1       4.671   0.103   0.750  1.00  0.00           H  
HETATM   19  H6  UNL     1       2.857  -1.233  -1.673  1.00  0.00           H  
HETATM   20  H7  UNL     1       0.642  -1.810  -2.007  1.00  0.00           H  
HETATM   21  H8  UNL     1       0.117  -1.228   0.900  1.00  0.00           H  
HETATM   22  H9  UNL     1      -0.138   1.061   0.948  1.00  0.00           H  
HETATM   23  H10 UNL     1       0.276   1.171  -0.841  1.00  0.00           H  
HETATM   24  H11 UNL     1      -2.448   2.208  -2.059  1.00  0.00           H  
HETATM   25  H12 UNL     1      -2.455   3.104  -0.496  1.00  0.00           H  
HETATM   26  H13 UNL     1      -0.901   2.772  -1.307  1.00  0.00           H  
HETATM   27  H14 UNL     1      -3.795   1.064  -0.450  1.00  0.00           H  
HETATM   28  H15 UNL     1      -3.466  -0.600   1.699  1.00  0.00           H  
HETATM   29  H16 UNL     1      -4.163  -1.153   0.150  1.00  0.00           H  
HETATM   30  H17 UNL     1      -1.570  -1.903   1.434  1.00  0.00           H  
HETATM   31  H18 UNL     1      -2.591  -2.763   0.248  1.00  0.00           H  
CONECT    1    2    2   14   15
CONECT    2    3    4
CONECT    3   16   17   18
CONECT    4    5    5   19
CONECT    5    6   20
CONECT    6    7   13   21
CONECT    7    8   22   23
CONECT    8    9   10   10
CONECT    9   24   25   26
CONECT   10   11   27
CONECT   11   12   28   29
CONECT   12   13   30   31
END
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SMILES for HMDB0038107 (Quinceoxepine)

CC(=C)\C=C/C1CC(C)=CCCO1
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INCHI for HMDB0038107 (Quinceoxepine)

InChI=1S/C12H18O/c1-10(2)6-7-12-9-11(3)5-4-8-13-12/h5-7,12H,1,4,8-9H2,2-3H3/b7-6-
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View in JSmolView Stereo Labels
Synonyms
ValueSource
2,3,6,7-tetrahydro-4-Methyl-2-(3-methyl-1,3-butadienyl)oxepinHMDB
Chemical FormulaC12H18O
Average Molecular Weight178.2707
Monoisotopic Molecular Weight178.135765198
IUPAC Name4-methyl-2-[(1Z)-3-methylbuta-1,3-dien-1-yl]-2,3,6,7-tetrahydrooxepine
Traditional Name4-methyl-2-[(1Z)-3-methylbuta-1,3-dien-1-yl]-2,3,6,7-tetrahydrooxepine
CAS Registry Number132925-10-1
SMILES
CC(=C)\C=C/C1CC(C)=CCCO1
InChI Identifier
InChI=1S/C12H18O/c1-10(2)6-7-12-9-11(3)5-4-8-13-12/h5-7,12H,1,4,8-9H2,2-3H3/b7-6-
InChI KeyJEUOOEBZKFVZGG-SREVYHEPSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as dialkyl ethers. These are organic compounds containing the dialkyl ether functional group, with the formula ROR', where R and R' are alkyl groups.
KingdomOrganic compounds
Super ClassOrganic oxygen compounds
ClassOrganooxygen compounds
Sub ClassEthers
Direct ParentDialkyl ethers
Alternative Parents
Substituents
  • Oxacycle
  • Organoheterocyclic compound
  • Dialkyl ether
  • Hydrocarbon derivative
  • Aliphatic heteromonocyclic compound
Molecular FrameworkAliphatic heteromonocyclic compounds
External DescriptorsNot Available
Ontology
Physiological effectNot Available
Disposition
Biological locationRoute of exposureSource
ProcessNot Available
Role
Industrial applicationBiological role
Physical Properties
StateNot Available
Experimental Molecular Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling PointNot AvailableNot Available
Water Solubility11.08 mg/L @ 25 °C (est)The Good Scents Company Information System
LogPNot AvailableNot Available
Experimental Chromatographic PropertiesNot Available
Predicted Molecular Properties
PropertyValueSource
Water Solubility0.14 g/LALOGPS
logP3.74ALOGPS
logP2.86ChemAxon
logS-3.1ALOGPS
pKa (Strongest Basic)-4.2ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count1ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area9.23 ŲChemAxon
Rotatable Bond Count2ChemAxon
Refractivity58.59 m³·mol⁻¹ChemAxon
Polarizability21.52 ųChemAxon
Number of Rings1ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleNoChemAxon
Predicted Chromatographic Properties

Predicted Collision Cross Sections

PredictorAdduct TypeCCS Value (Å2)Reference
DarkChem[M+H]+141.85731661259
DarkChem[M-H]-138.67831661259
DeepCCS[M+H]+140.84130932474
DeepCCS[M-H]-138.28530932474
DeepCCS[M-2H]-173.84530932474
DeepCCS[M+Na]+148.77830932474
AllCCS[M+H]+138.832859911
AllCCS[M+H-H2O]+134.432859911
AllCCS[M+NH4]+142.932859911
AllCCS[M+Na]+144.132859911
AllCCS[M-H]-144.132859911
AllCCS[M+Na-2H]-145.132859911
AllCCS[M+HCOO]-146.332859911

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
QuinceoxepineCC(=C)\C=C/C1CC(C)=CCCO11777.9Standard polar33892256
QuinceoxepineCC(=C)\C=C/C1CC(C)=CCCO11307.6Standard non polar33892256
QuinceoxepineCC(=C)\C=C/C1CC(C)=CCCO11367.7Semi standard non polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted GC-MSPredicted GC-MS Spectrum - Quinceoxepine GC-MS (Non-derivatized) - 70eV, Positivesplash10-01q9-7900000000-0f0a4f943e9ec112bdd32017-09-01Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Quinceoxepine 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 - Quinceoxepine 10V, Positive-QTOFsplash10-004i-0900000000-ac5051dca79c648ffaab2016-06-20Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Quinceoxepine 20V, Positive-QTOFsplash10-004i-4900000000-e93d14e8138d34ac61522016-06-20Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Quinceoxepine 40V, Positive-QTOFsplash10-014i-9200000000-5301c48799708e7007d72016-06-20Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Quinceoxepine 10V, Negative-QTOFsplash10-004i-0900000000-30359ee480ace3f762f92016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Quinceoxepine 20V, Negative-QTOFsplash10-004i-2900000000-38649b3907dec0eec8812016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Quinceoxepine 40V, Negative-QTOFsplash10-053v-9600000000-176170e57f460e8fc1002016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Quinceoxepine 10V, Positive-QTOFsplash10-00b9-3900000000-e667355a92010d48d7bb2021-09-21Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Quinceoxepine 20V, Positive-QTOFsplash10-014l-9100000000-5f15cbd118d6468fd37a2021-09-21Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Quinceoxepine 40V, Positive-QTOFsplash10-00kf-9100000000-5a1e62be1926346c48e02021-09-21Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Quinceoxepine 10V, Negative-QTOFsplash10-004i-0900000000-f4ade633720fa49e365f2021-09-25Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Quinceoxepine 20V, Negative-QTOFsplash10-004i-1900000000-a6f4d8510af8422413052021-09-25Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Quinceoxepine 40V, Negative-QTOFsplash10-0005-9300000000-ca169606986e7b88fdc42021-09-25Wishart 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 IDFDB017331
KNApSAcK IDC00057021
Chemspider ID35014507
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound131752304
PDB IDNot Available
ChEBI IDNot Available
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB IDNot Available
Good Scents IDrw1865851
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.. .