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Showing metabocard for Vernolate (HMDB0259792)

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Record Information
Version5.0
StatusDetected but not Quantified
Creation Date2021-09-11 22:42:40 UTC
Update Date2022-11-23 22:29:21 UTC
HMDB IDHMDB0259792
Secondary Accession NumbersNone
Metabolite Identification
Common NameVernolate
DescriptionVernolate, also known as vernolic acid, belongs to the class of organic compounds known as thiocarbamic acid derivatives. These are organic compounds containing a functional group with the general structure OC(=S)NR2 or SC(=O)NR2. Based on a literature review very few articles have been published on Vernolate. This compound has been identified in human blood as reported by (PMID: 31557052 ). Vernolate is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically Vernolate is part of the human exposome. The exposome can be defined as the collection of all the exposures of an individual in a lifetime and how those exposures relate to health. An individual's exposure begins before birth and includes insults from environmental and occupational sources.
Structure
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MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0259792 (Vernolate)


  Mrv0541 02241205022D          

 13 12  0  0  0  0            999 V2000
    2.9024    0.8704    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7125    0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2526    1.3381    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0627    1.1822    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    5.6028    1.8058    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3328    2.5854    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4129    1.6499    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.9530    2.2736    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7632    2.1177    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3033    2.7413    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6830    0.8704    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4931    0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7632   -0.0651    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  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  2  0  0  0  0
  5  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
  7 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
M  END
Download

3D MOL for HMDB0259792 (Vernolate)

HMDB0259792
     RDKit          3D
VERNOLATE
 34 33  0  0  0  0  0  0  0  0999 V2000
    4.6230    0.6712   -0.2088 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3496   -0.2323    0.9928 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1218   -1.0946    0.7259 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7199   -0.0155    0.4491 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.2584   -0.9774    0.1325 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3456   -2.2265    0.1340 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9940   -0.3383   -0.1194 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1847   -1.1234   -0.3773 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8765   -1.4048    0.9420 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1260   -2.2217    0.7290 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1272    1.0989   -0.1278 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9009    1.7012   -1.4805 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0754    3.2139   -1.3253 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1482    1.5832    0.1441 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3510    0.1535   -0.8857 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7043    0.9741   -0.7210 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1024    0.4165    1.8681 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2426   -0.8167    1.2183 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9460   -1.6560    1.6845 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2920   -1.8407   -0.0536 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8304   -0.5614   -1.0477 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8784   -2.1092   -0.7902 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1911   -1.9433    1.6238 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1654   -0.4662    1.4608 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7975   -1.6967    0.0107 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8752   -3.2380    0.3919 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6768   -2.2682    1.6847 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1354    1.3600    0.2135 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3276    1.4957    0.5476 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6872    1.3287   -2.1645 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0950    1.4604   -1.8990 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6682    3.6202   -2.1720 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6729    3.4450   -0.3953 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1087    3.7086   -1.1852 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  2  0
  5  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
  7 11  1  0
 11 12  1  0
 12 13  1  0
  1 14  1  0
  1 15  1  0
  1 16  1  0
  2 17  1  0
  2 18  1  0
  3 19  1  0
  3 20  1  0
  8 21  1  0
  8 22  1  0
  9 23  1  0
  9 24  1  0
 10 25  1  0
 10 26  1  0
 10 27  1  0
 11 28  1  0
 11 29  1  0
 12 30  1  0
 12 31  1  0
 13 32  1  0
 13 33  1  0
 13 34  1  0
M  END
Download

3D SDF for HMDB0259792 (Vernolate)


  Mrv0541 02241205022D          

 13 12  0  0  0  0            999 V2000
    2.9024    0.8704    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7125    0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2526    1.3381    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0627    1.1822    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    5.6028    1.8058    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3328    2.5854    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4129    1.6499    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.9530    2.2736    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7632    2.1177    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3033    2.7413    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6830    0.8704    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4931    0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7632   -0.0651    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  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  2  0  0  0  0
  5  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
  7 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0259792

> <DATABASE_NAME>
hmdb

> <SMILES>
CCCSC(=O)N(CCC)CCC

> <INCHI_IDENTIFIER>
InChI=1S/C10H21NOS/c1-4-7-11(8-5-2)10(12)13-9-6-3/h4-9H2,1-3H3

> <INCHI_KEY>
OKUGPJPKMAEJOE-UHFFFAOYSA-N

> <FORMULA>
C10H21NOS

> <MOLECULAR_WEIGHT>
203.345

> <EXACT_MASS>
203.134384989

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_AVERAGE_POLARIZABILITY>
24.731178117105237

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
N,N-dipropyl(propylsulfanyl)formamide

> <ALOGPS_LOGP>
3.73

> <JCHEM_LOGP>
3.3251975309999997

> <ALOGPS_LOGS>
-2.96

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_POLAR_SURFACE_AREA>
20.310000000000002

> <JCHEM_REFRACTIVITY>
60.04560000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.21e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
vernolate

> <JCHEM_VEBER_RULE>
1

$$$$
Download

3D-SDF for HMDB0259792 (Vernolate)

HMDB0259792
     RDKit          3D
VERNOLATE
 34 33  0  0  0  0  0  0  0  0999 V2000
    4.6230    0.6712   -0.2088 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3496   -0.2323    0.9928 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1218   -1.0946    0.7259 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7199   -0.0155    0.4491 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.2584   -0.9774    0.1325 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3456   -2.2265    0.1340 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9940   -0.3383   -0.1194 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1847   -1.1234   -0.3773 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8765   -1.4048    0.9420 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1260   -2.2217    0.7290 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1272    1.0989   -0.1278 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9009    1.7012   -1.4805 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0754    3.2139   -1.3253 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1482    1.5832    0.1441 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3510    0.1535   -0.8857 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7043    0.9741   -0.7210 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1024    0.4165    1.8681 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2426   -0.8167    1.2183 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9460   -1.6560    1.6845 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2920   -1.8407   -0.0536 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8304   -0.5614   -1.0477 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8784   -2.1092   -0.7902 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1911   -1.9433    1.6238 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1654   -0.4662    1.4608 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7975   -1.6967    0.0107 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8752   -3.2380    0.3919 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6768   -2.2682    1.6847 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1354    1.3600    0.2135 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3276    1.4957    0.5476 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6872    1.3287   -2.1645 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0950    1.4604   -1.8990 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6682    3.6202   -2.1720 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6729    3.4450   -0.3953 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1087    3.7086   -1.1852 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  2  0
  5  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
  7 11  1  0
 11 12  1  0
 12 13  1  0
  1 14  1  0
  1 15  1  0
  1 16  1  0
  2 17  1  0
  2 18  1  0
  3 19  1  0
  3 20  1  0
  8 21  1  0
  8 22  1  0
  9 23  1  0
  9 24  1  0
 10 25  1  0
 10 26  1  0
 10 27  1  0
 11 28  1  0
 11 29  1  0
 12 30  1  0
 12 31  1  0
 13 32  1  0
 13 33  1  0
 13 34  1  0
M  END
Download

PDB for HMDB0259792 (Vernolate)

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  C   UNK     0       5.418   1.625   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       6.930   1.334   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       7.938   2.498   0.000  0.00  0.00           C+0
HETATM    4  S   UNK     0       9.450   2.207   0.000  0.00  0.00           S+0
HETATM    5  C   UNK     0      10.459   3.371   0.000  0.00  0.00           C+0
HETATM    6  O   UNK     0       9.955   4.826   0.000  0.00  0.00           O+0
HETATM    7  N   UNK     0      11.971   3.080   0.000  0.00  0.00           N+0
HETATM    8  C   UNK     0      12.979   4.244   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      14.491   3.953   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      15.499   5.117   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      12.475   1.625   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      13.987   1.334   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      14.491  -0.122   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4                                                       
CONECT    4    3    5                                                       
CONECT    5    4    6    7                                                  
CONECT    6    5                                                            
CONECT    7    5    8   11                                                  
CONECT    8    7    9                                                       
CONECT    9    8   10                                                       
CONECT   10    9                                                            
CONECT   11    7   12                                                       
CONECT   12   11   13                                                       
CONECT   13   12                                                            
MASTER        0    0    0    0    0    0    0    0   13    0   24    0
END
Download

3D PDB for HMDB0259792 (Vernolate)

COMPND    HMDB0259792
HETATM    1  C1  UNL     1       4.623   0.671  -0.209  1.00  0.00           C  
HETATM    2  C2  UNL     1       4.350  -0.232   0.993  1.00  0.00           C  
HETATM    3  C3  UNL     1       3.122  -1.095   0.726  1.00  0.00           C  
HETATM    4  S1  UNL     1       1.720  -0.016   0.449  1.00  0.00           S  
HETATM    5  C4  UNL     1       0.258  -0.977   0.132  1.00  0.00           C  
HETATM    6  O1  UNL     1       0.346  -2.226   0.134  1.00  0.00           O  
HETATM    7  N1  UNL     1      -0.994  -0.338  -0.119  1.00  0.00           N  
HETATM    8  C5  UNL     1      -2.185  -1.123  -0.377  1.00  0.00           C  
HETATM    9  C6  UNL     1      -2.876  -1.405   0.942  1.00  0.00           C  
HETATM   10  C7  UNL     1      -4.126  -2.222   0.729  1.00  0.00           C  
HETATM   11  C8  UNL     1      -1.127   1.099  -0.128  1.00  0.00           C  
HETATM   12  C9  UNL     1      -0.901   1.701  -1.480  1.00  0.00           C  
HETATM   13  C10 UNL     1      -1.075   3.214  -1.325  1.00  0.00           C  
HETATM   14  H1  UNL     1       5.148   1.583   0.144  1.00  0.00           H  
HETATM   15  H2  UNL     1       5.351   0.153  -0.886  1.00  0.00           H  
HETATM   16  H3  UNL     1       3.704   0.974  -0.721  1.00  0.00           H  
HETATM   17  H4  UNL     1       4.102   0.416   1.868  1.00  0.00           H  
HETATM   18  H5  UNL     1       5.243  -0.817   1.218  1.00  0.00           H  
HETATM   19  H6  UNL     1       2.946  -1.656   1.685  1.00  0.00           H  
HETATM   20  H7  UNL     1       3.292  -1.841  -0.054  1.00  0.00           H  
HETATM   21  H8  UNL     1      -2.830  -0.561  -1.048  1.00  0.00           H  
HETATM   22  H9  UNL     1      -1.878  -2.109  -0.790  1.00  0.00           H  
HETATM   23  H10 UNL     1      -2.191  -1.943   1.624  1.00  0.00           H  
HETATM   24  H11 UNL     1      -3.165  -0.466   1.461  1.00  0.00           H  
HETATM   25  H12 UNL     1      -4.798  -1.697   0.011  1.00  0.00           H  
HETATM   26  H13 UNL     1      -3.875  -3.238   0.392  1.00  0.00           H  
HETATM   27  H14 UNL     1      -4.677  -2.268   1.685  1.00  0.00           H  
HETATM   28  H15 UNL     1      -2.135   1.360   0.214  1.00  0.00           H  
HETATM   29  H16 UNL     1      -0.328   1.496   0.548  1.00  0.00           H  
HETATM   30  H17 UNL     1      -1.687   1.329  -2.164  1.00  0.00           H  
HETATM   31  H18 UNL     1       0.095   1.460  -1.899  1.00  0.00           H  
HETATM   32  H19 UNL     1      -1.668   3.620  -2.172  1.00  0.00           H  
HETATM   33  H20 UNL     1      -1.673   3.445  -0.395  1.00  0.00           H  
HETATM   34  H21 UNL     1      -0.109   3.709  -1.185  1.00  0.00           H  
CONECT    1    2   14   15   16
CONECT    2    3   17   18
CONECT    3    4   19   20
CONECT    4    5
CONECT    5    6    6    7
CONECT    7    8   11
CONECT    8    9   21   22
CONECT    9   10   23   24
CONECT   10   25   26   27
CONECT   11   12   28   29
CONECT   12   13   30   31
CONECT   13   32   33   34
END
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SMILES for HMDB0259792 (Vernolate)

CCCSC(=O)N(CCC)CCC
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INCHI for HMDB0259792 (Vernolate)

InChI=1S/C10H21NOS/c1-4-7-11(8-5-2)10(12)13-9-6-3/h4-9H2,1-3H3
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View in JSmolView Stereo Labels
Synonyms
ValueSource
Vernolic acidGenerator
S,N,N'-tripropylthiocarbamateMeSH
VernamMeSH
Chemical FormulaC10H21NOS
Average Molecular Weight203.345
Monoisotopic Molecular Weight203.134384989
IUPAC NameN,N-dipropyl(propylsulfanyl)formamide
Traditional Namevernolate
CAS Registry NumberNot Available
SMILES
CCCSC(=O)N(CCC)CCC
InChI Identifier
InChI=1S/C10H21NOS/c1-4-7-11(8-5-2)10(12)13-9-6-3/h4-9H2,1-3H3
InChI KeyOKUGPJPKMAEJOE-UHFFFAOYSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as thiocarbamic acid derivatives. These are organic compounds containing a functional group with the general structure OC(=S)NR2 or SC(=O)NR2.
KingdomOrganic compounds
Super ClassOrganosulfur compounds
ClassThiocarbonyl compounds
Sub ClassThiocarbamic acid derivatives
Direct ParentThiocarbamic acid derivatives
Alternative Parents
Substituents
  • Thiocarbamic acid derivative
  • Carbonic acid derivative
  • Sulfenyl compound
  • Organic nitrogen compound
  • Organic oxygen compound
  • Organopnictogen compound
  • Organic oxide
  • Hydrocarbon derivative
  • Organooxygen compound
  • Organonitrogen compound
  • Carbonyl group
  • Aliphatic acyclic compound
Molecular FrameworkAliphatic acyclic compounds
External Descriptors
Ontology
Physiological effectNot Available
Disposition
Biological location
ProcessNot Available
RoleNot Available
Physical Properties
StateNot Available
Experimental Molecular Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogPNot AvailableNot Available
Experimental Chromatographic PropertiesNot Available
Predicted Molecular Properties
PropertyValueSource
logP3.73ALOGPS
logP3.33ChemAxon
logS-3ALOGPS
Physiological Charge0ChemAxon
Hydrogen Acceptor Count1ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area20.31 ŲChemAxon
Rotatable Bond Count7ChemAxon
Refractivity60.05 m³·mol⁻¹ChemAxon
Polarizability24.73 ųChemAxon
Number of Rings0ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleNoChemAxon
Predicted Chromatographic Properties

Predicted Collision Cross Sections

PredictorAdduct TypeCCS Value (Å2)Reference
AllCCS[M+H]+150.20332859911
AllCCS[M+H-H2O]+146.80232859911
AllCCS[M+Na]+154.26932859911
AllCCS[M+NH4]+153.36132859911
AllCCS[M-H]-149.1732859911
AllCCS[M+Na-2H]-150.99532859911
AllCCS[M+HCOO]-153.07632859911
DeepCCS[M+H]+151.09930932474
DeepCCS[M-H]-147.69830932474
DeepCCS[M-2H]-184.8230932474
DeepCCS[M+Na]+160.48330932474

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
VERNOLATECCCSC(=O)N(CCC)CCC2229.8Standard polar33892256
VERNOLATECCCSC(=O)N(CCC)CCC1437.5Standard non polar33892256
VERNOLATECCCSC(=O)N(CCC)CCC1451.6Semi standard non polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted GC-MSPredicted GC-MS Spectrum - Vernolate GC-MS (Non-derivatized) - 70eV, Positivesplash10-00bc-7900000000-119f245c1b448175c8a62021-09-23Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Vernolate GC-MS (Non-derivatized) - 70eV, PositiveNot Available2021-10-12Wishart LabView Spectrum
MSMass Spectrum (Electron Ionization)splash10-0006-9200000000-7ab620bcac48f63491bd2014-09-20Not AvailableView Spectrum

MS/MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Vernolate 10V, Positive-QTOFsplash10-0udi-6590000000-4abe6f48b2b66ee86fc12016-06-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Vernolate 20V, Positive-QTOFsplash10-0fbc-8910000000-fc786e57604378b168fa2016-06-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Vernolate 40V, Positive-QTOFsplash10-0006-9000000000-9c6b56ff71a6a3cea7882016-06-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Vernolate 10V, Negative-QTOFsplash10-0udi-1960000000-f3e3d998f45beeec4e5f2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Vernolate 20V, Negative-QTOFsplash10-0fb9-5910000000-25f442605781f04b66f62016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Vernolate 40V, Negative-QTOFsplash10-001i-9500000000-0160c96e56d33df70ea52016-08-03Wishart LabView Spectrum
Biological Properties
Cellular LocationsNot Available
Biospecimen Locations
  • Blood
Tissue LocationsNot Available
Pathways
Normal Concentrations
BiospecimenStatusValueAgeSexConditionReferenceDetails
BloodDetected but not QuantifiedNot QuantifiedNot SpecifiedNot SpecifiedNormal details
Abnormal Concentrations
Not Available
Associated Disorders and Diseases
Disease ReferencesNone
Associated OMIM IDsNone
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FooDB IDNot Available
KNApSAcK IDNot Available
Chemspider ID15204
KEGG Compound IDC19097
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkVernolic acid
METLIN IDNot Available
PubChem CompoundNot Available
PDB IDNot Available
ChEBI IDNot Available
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB IDNot Available
Good Scents IDNot Available
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Not Available
General References
  1. Barupal DK, Fiehn O: Generating the Blood Exposome Database Using a Comprehensive Text Mining and Database Fusion Approach. Environ Health Perspect. 2019 Sep;127(9):97008. doi: 10.1289/EHP4713. Epub 2019 Sep 26. [PubMed:31557052 ]