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Showing metabocard for Cnidiol C (HMDB0035365)

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Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2012-09-11 20:20:35 UTC
Update Date2022-03-07 02:54:29 UTC
HMDB IDHMDB0035365
Secondary Accession Numbers
  • HMDB35365
Metabolite Identification
Common NameCnidiol C
DescriptionCnidiol C 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. Cnidiol C is a floral and flower tasting compound. Cnidiol C has been detected, but not quantified in, citrus. This could make cnidiol C a potential biomarker for the consumption of these foods. Based on a literature review very few articles have been published on Cnidiol C.
Structure
Data?1563862708
MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0035365 (Cnidiol C)


  Mrv0541 02241218192D          

 12 12  0  0  0  0            999 V2000
   14.8795   -0.3536    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.1650   -0.7661    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.1650   -1.5911    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.8795   -2.0036    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.5939   -1.5911    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.5939   -0.7661    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.4505   -2.0036    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.4505   -0.3536    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.3084   -0.3536    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.3084    0.4714    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.4547   -0.9540    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.4295   -0.9451    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  3  7  1  0  0  0  0
  8  2  1  0  0  0  0
  2  1  1  0  0  0  0
  1  6  1  0  0  0  0
  6  9  1  0  0  0  0
  9 10  2  0  0  0  0
  6 11  1  0  0  0  0
  2 12  1  0  0  0  0
M  END
Download

3D MOL for HMDB0035365 (Cnidiol C)

HMDB0035365
     RDKit          3D
Cnidiol C
 30 30  0  0  0  0  0  0  0  0999 V2000
    3.1588    0.4772    1.4438 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1885   -0.3824    1.1578 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1629   -0.1007    0.1080 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8792    0.7946   -0.9150 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8134   -1.3880   -0.5447 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5859   -1.5305   -1.0078 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5471   -0.9316   -0.0133 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8047   -0.8970   -0.6156 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0939    0.4717    0.2769 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9900    0.9712    1.4215 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4929    1.3228   -0.9267 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1768    0.6156    0.6690 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2265    1.4161    0.9117 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9045    0.2833    2.2003 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1287   -1.3260    1.6997 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7738    1.8714   -0.6356 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5006    0.6219   -1.9282 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9720    0.5775   -0.9315 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0317   -2.2550    0.1474 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4880   -1.5510   -1.4157 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8630   -2.6027   -1.0998 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7384   -1.1028   -2.0401 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5876   -1.5821    0.8616 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3725   -1.6597   -0.3388 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7160    0.3762    2.3093 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0525    0.9129    1.1605 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6653    2.0371    1.5900 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4031    2.3811   -0.6290 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9074    1.0690   -1.8262 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5853    1.1099   -1.0896 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  3
  2  3  1  0
  3  4  1  0
  3  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  7  9  1  0
  9 10  1  0
  9 11  1  0
  9 12  1  0
 12  3  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
  5 20  1  0
  6 21  1  0
  6 22  1  0
  7 23  1  0
  8 24  1  0
 10 25  1  0
 10 26  1  0
 10 27  1  0
 11 28  1  0
 11 29  1  0
 11 30  1  0
M  END
Download

3D SDF for HMDB0035365 (Cnidiol C)


  Mrv0541 02241218192D          

 12 12  0  0  0  0            999 V2000
   14.8795   -0.3536    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.1650   -0.7661    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.1650   -1.5911    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.8795   -2.0036    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.5939   -1.5911    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.5939   -0.7661    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.4505   -2.0036    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.4505   -0.3536    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.3084   -0.3536    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.3084    0.4714    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.4547   -0.9540    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.4295   -0.9451    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  3  7  1  0  0  0  0
  8  2  1  0  0  0  0
  2  1  1  0  0  0  0
  1  6  1  0  0  0  0
  6  9  1  0  0  0  0
  9 10  2  0  0  0  0
  6 11  1  0  0  0  0
  2 12  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0035365

> <DATABASE_NAME>
hmdb

> <SMILES>
CC1(C)OC(C)(CCC1O)C=C

> <INCHI_IDENTIFIER>
InChI=1S/C10H18O2/c1-5-10(4)7-6-8(11)9(2,3)12-10/h5,8,11H,1,6-7H2,2-4H3

> <INCHI_KEY>
BCTBAGTXFYWYMW-UHFFFAOYSA-N

> <FORMULA>
C10H18O2

> <MOLECULAR_WEIGHT>
170.2487

> <EXACT_MASS>
170.13067982

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_AVERAGE_POLARIZABILITY>
19.26380759546959

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
6-ethenyl-2,2,6-trimethyloxan-3-ol

> <ALOGPS_LOGP>
1.68

> <JCHEM_LOGP>
1.6687572143333338

> <ALOGPS_LOGS>
-2.03

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
14.004275392301214

> <JCHEM_PKA_STRONGEST_BASIC>
-3.2343299434074497

> <JCHEM_POLAR_SURFACE_AREA>
29.46

> <JCHEM_REFRACTIVITY>
49.0441

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.58e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
6-ethenyl-2,2,6-trimethyloxan-3-ol

> <JCHEM_VEBER_RULE>
1

$$$$
Download

3D-SDF for HMDB0035365 (Cnidiol C)

HMDB0035365
     RDKit          3D
Cnidiol C
 30 30  0  0  0  0  0  0  0  0999 V2000
    3.1588    0.4772    1.4438 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1885   -0.3824    1.1578 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1629   -0.1007    0.1080 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8792    0.7946   -0.9150 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8134   -1.3880   -0.5447 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5859   -1.5305   -1.0078 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5471   -0.9316   -0.0133 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8047   -0.8970   -0.6156 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0939    0.4717    0.2769 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9900    0.9712    1.4215 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4929    1.3228   -0.9267 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1768    0.6156    0.6690 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2265    1.4161    0.9117 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9045    0.2833    2.2003 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1287   -1.3260    1.6997 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7738    1.8714   -0.6356 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5006    0.6219   -1.9282 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9720    0.5775   -0.9315 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0317   -2.2550    0.1474 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4880   -1.5510   -1.4157 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8630   -2.6027   -1.0998 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7384   -1.1028   -2.0401 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5876   -1.5821    0.8616 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3725   -1.6597   -0.3388 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7160    0.3762    2.3093 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0525    0.9129    1.1605 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6653    2.0371    1.5900 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4031    2.3811   -0.6290 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9074    1.0690   -1.8262 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5853    1.1099   -1.0896 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  3
  2  3  1  0
  3  4  1  0
  3  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  7  9  1  0
  9 10  1  0
  9 11  1  0
  9 12  1  0
 12  3  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
  5 20  1  0
  6 21  1  0
  6 22  1  0
  7 23  1  0
  8 24  1  0
 10 25  1  0
 10 26  1  0
 10 27  1  0
 11 28  1  0
 11 29  1  0
 11 30  1  0
M  END
Download

PDB for HMDB0035365 (Cnidiol C)

HEADER    PROTEIN                                 24-FEB-12   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   24-FEB-12         0                                  
HETATM    1  O   UNK     0      27.775  -0.660   0.000  0.00  0.00           O+0
HETATM    2  C   UNK     0      26.441  -1.430   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      26.441  -2.970   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      27.775  -3.740   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      29.109  -2.970   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      29.109  -1.430   0.000  0.00  0.00           C+0
HETATM    7  O   UNK     0      25.108  -3.740   0.000  0.00  0.00           O+0
HETATM    8  C   UNK     0      25.108  -0.660   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      30.442  -0.660   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      30.442   0.880   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      30.715  -1.781   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      25.068  -1.764   0.000  0.00  0.00           C+0
CONECT    1    2    6                                                       
CONECT    2    3    8    1   12                                             
CONECT    3    2    4    7                                                  
CONECT    4    3    5                                                       
CONECT    5    4    6                                                       
CONECT    6    5    1    9   11                                             
CONECT    7    3                                                            
CONECT    8    2                                                            
CONECT    9    6   10                                                       
CONECT   10    9                                                            
CONECT   11    6                                                            
CONECT   12    2                                                            
MASTER        0    0    0    0    0    0    0    0   12    0   24    0
END
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3D PDB for HMDB0035365 (Cnidiol C)

COMPND    HMDB0035365
HETATM    1  C1  UNL     1       3.159   0.477   1.444  1.00  0.00           C  
HETATM    2  C2  UNL     1       2.188  -0.382   1.158  1.00  0.00           C  
HETATM    3  C3  UNL     1       1.163  -0.101   0.108  1.00  0.00           C  
HETATM    4  C4  UNL     1       1.879   0.795  -0.915  1.00  0.00           C  
HETATM    5  C5  UNL     1       0.813  -1.388  -0.545  1.00  0.00           C  
HETATM    6  C6  UNL     1      -0.586  -1.531  -1.008  1.00  0.00           C  
HETATM    7  C7  UNL     1      -1.547  -0.932  -0.013  1.00  0.00           C  
HETATM    8  O1  UNL     1      -2.805  -0.897  -0.616  1.00  0.00           O  
HETATM    9  C8  UNL     1      -1.094   0.472   0.277  1.00  0.00           C  
HETATM   10  C9  UNL     1      -1.990   0.971   1.422  1.00  0.00           C  
HETATM   11  C10 UNL     1      -1.493   1.323  -0.927  1.00  0.00           C  
HETATM   12  O2  UNL     1       0.177   0.616   0.669  1.00  0.00           O  
HETATM   13  H1  UNL     1       3.226   1.416   0.912  1.00  0.00           H  
HETATM   14  H2  UNL     1       3.904   0.283   2.200  1.00  0.00           H  
HETATM   15  H3  UNL     1       2.129  -1.326   1.700  1.00  0.00           H  
HETATM   16  H4  UNL     1       1.774   1.871  -0.636  1.00  0.00           H  
HETATM   17  H5  UNL     1       1.501   0.622  -1.928  1.00  0.00           H  
HETATM   18  H6  UNL     1       2.972   0.578  -0.932  1.00  0.00           H  
HETATM   19  H7  UNL     1       1.032  -2.255   0.147  1.00  0.00           H  
HETATM   20  H8  UNL     1       1.488  -1.551  -1.416  1.00  0.00           H  
HETATM   21  H9  UNL     1      -0.863  -2.603  -1.100  1.00  0.00           H  
HETATM   22  H10 UNL     1      -0.738  -1.103  -2.040  1.00  0.00           H  
HETATM   23  H11 UNL     1      -1.588  -1.582   0.862  1.00  0.00           H  
HETATM   24  H12 UNL     1      -3.372  -1.660  -0.339  1.00  0.00           H  
HETATM   25  H13 UNL     1      -1.716   0.376   2.309  1.00  0.00           H  
HETATM   26  H14 UNL     1      -3.052   0.913   1.161  1.00  0.00           H  
HETATM   27  H15 UNL     1      -1.665   2.037   1.590  1.00  0.00           H  
HETATM   28  H16 UNL     1      -1.403   2.381  -0.629  1.00  0.00           H  
HETATM   29  H17 UNL     1      -0.907   1.069  -1.826  1.00  0.00           H  
HETATM   30  H18 UNL     1      -2.585   1.110  -1.090  1.00  0.00           H  
CONECT    1    2    2   13   14
CONECT    2    3   15
CONECT    3    4    5   12
CONECT    4   16   17   18
CONECT    5    6   19   20
CONECT    6    7   21   22
CONECT    7    8    9   23
CONECT    8   24
CONECT    9   10   11   12
CONECT   10   25   26   27
CONECT   11   28   29   30
END
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SMILES for HMDB0035365 (Cnidiol C)

CC1(C)OC(C)(CCC1O)C=C
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INCHI for HMDB0035365 (Cnidiol C)

InChI=1S/C10H18O2/c1-5-10(4)7-6-8(11)9(2,3)12-10/h5,8,11H,1,6-7H2,2-4H3
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View in JSmolView Stereo Labels
Synonyms
ValueSource
2,2,6-Trimethyl-6-vinyltetrahydro-2H-pyran-3-olHMDB
2,6,6-Trimethyl-2-vinyl-5-hydroxytetrahydropyranHMDB
3-Hydroxy-2,2,6-trimethyl-6-vinyltetrahydropyranHMDB
6-Ethenyl-3,4,5,6-tetrahydro-2,2,6-trimethyl-2H-pyran-3-olHMDB
6-Ethenyl-tetrahydro-2,2,6-trimethyl-2H-pyran-3-olHMDB
6-ethenyltetrahydro-2,2,6-Trimethyl-2H-pyran-3-olHMDB
Linalool 3,7-oxideHMDB
Linalool oxide pyranosideHMDB
tetrahydro-2,2,6-Trimethyl-6-vinyl-2H-pyran-3-olHMDB
Chemical FormulaC10H18O2
Average Molecular Weight170.2487
Monoisotopic Molecular Weight170.13067982
IUPAC Name6-ethenyl-2,2,6-trimethyloxan-3-ol
Traditional Name6-ethenyl-2,2,6-trimethyloxan-3-ol
CAS Registry Number14049-11-7
SMILES
CC1(C)OC(C)(CCC1O)C=C
InChI Identifier
InChI=1S/C10H18O2/c1-5-10(4)7-6-8(11)9(2,3)12-10/h5,8,11H,1,6-7H2,2-4H3
InChI KeyBCTBAGTXFYWYMW-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
  • Secondary alcohol
  • Oxacycle
  • Ether
  • Dialkyl ether
  • Organic oxygen compound
  • Hydrocarbon derivative
  • Organooxygen compound
  • Alcohol
  • Aliphatic heteromonocyclic compound
Molecular FrameworkAliphatic heteromonocyclic compounds
External DescriptorsNot Available
Ontology
Physiological effect
Organoleptic effect
Disposition
Biological locationRoute of exposureSource
Process
Naturally occurring process
Role
Biological roleIndustrial application
Physical Properties
StateNot Available
Experimental Molecular Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling Point223.00 to 224.00 °C. @ 760.00 mm HgThe Good Scents Company Information System
Water Solubility3992 mg/L @ 25 °C (est)The Good Scents Company Information System
LogP1.729 (est)The Good Scents Company Information System
Experimental Chromatographic PropertiesNot Available
Predicted Molecular Properties
PropertyValueSource
Water Solubility1.58 g/LALOGPS
logP1.68ALOGPS
logP1.67ChemAxon
logS-2ALOGPS
pKa (Strongest Acidic)14ChemAxon
pKa (Strongest Basic)-3.2ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count2ChemAxon
Hydrogen Donor Count1ChemAxon
Polar Surface Area29.46 ŲChemAxon
Rotatable Bond Count1ChemAxon
Refractivity49.04 m³·mol⁻¹ChemAxon
Polarizability19.26 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]+138.35631661259
DarkChem[M-H]-135.37231661259
DeepCCS[M+H]+141.71730932474
DeepCCS[M-H]-137.8930932474
DeepCCS[M-2H]-175.44730932474
DeepCCS[M+Na]+150.98530932474
AllCCS[M+H]+137.732859911
AllCCS[M+H-H2O]+133.432859911
AllCCS[M+NH4]+141.832859911
AllCCS[M+Na]+142.932859911
AllCCS[M-H]-141.732859911
AllCCS[M+Na-2H]-143.132859911
AllCCS[M+HCOO]-144.732859911

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
Cnidiol CCC1(C)OC(C)(CCC1O)C=C1681.0Standard polar33892256
Cnidiol CCC1(C)OC(C)(CCC1O)C=C1143.4Standard non polar33892256
Cnidiol CCC1(C)OC(C)(CCC1O)C=C1160.5Semi standard non polar33892256

Derivatized

Derivative Name / StructureSMILESKovats RI ValueColumn TypeReference
Cnidiol C,1TMS,isomer #1C=CC1(C)CCC(O[Si](C)(C)C)C(C)(C)O11252.6Semi standard non polar33892256
Cnidiol C,1TBDMS,isomer #1C=CC1(C)CCC(O[Si](C)(C)C(C)(C)C)C(C)(C)O11490.0Semi standard non polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted GC-MSPredicted GC-MS Spectrum - Cnidiol C GC-MS (Non-derivatized) - 70eV, Positivesplash10-0a4i-9200000000-82ac429313d987d6c6432017-09-01Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Cnidiol C GC-MS (1 TMS) - 70eV, Positivesplash10-00or-9820000000-9743b7c8b441a54d7e372017-10-06Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Cnidiol C 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 - Cnidiol C 10V, Positive-QTOFsplash10-00di-2900000000-7d503b1a5e93e182f71d2016-08-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Cnidiol C 20V, Positive-QTOFsplash10-0fzj-9400000000-aa02d627bea5749410652016-08-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Cnidiol C 40V, Positive-QTOFsplash10-0ldr-9000000000-5be74a3b77b5060493092016-08-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Cnidiol C 10V, Negative-QTOFsplash10-014i-1900000000-daff00d57437e851415c2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Cnidiol C 20V, Negative-QTOFsplash10-014i-6900000000-ca6c09b40b7945d8ed842016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Cnidiol C 40V, Negative-QTOFsplash10-014i-9000000000-4e7a653f716f22157f7a2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Cnidiol C 10V, Positive-QTOFsplash10-00y0-9600000000-7b6fa02aa6435b8378972021-09-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Cnidiol C 20V, Positive-QTOFsplash10-0a4i-9100000000-18150662edbd1892e3cf2021-09-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Cnidiol C 40V, Positive-QTOFsplash10-0fr6-9000000000-d919d901703fa2e6b26e2021-09-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Cnidiol C 10V, Negative-QTOFsplash10-014i-0900000000-efbd93a1a83feefc94df2021-09-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Cnidiol C 20V, Negative-QTOFsplash10-066r-7900000000-27d740975abbc5dd710f2021-09-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Cnidiol C 40V, Negative-QTOFsplash10-066r-9700000000-d018480f2e7db05adc2a2021-09-24Wishart LabView Spectrum
Biological Properties
Cellular Locations
  • Cytoplasm
  • 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 IDFDB014038
KNApSAcK IDC00010325
Chemspider ID24591
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound26396
PDB IDNot Available
ChEBI IDNot Available
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB IDNot Available
Good Scents IDrw1378061
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.. .