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Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2021-09-11 00:37:01 UTC

Update Date

2021-09-26 22:57:23 UTC

HMDB ID

HMDB0247613

Secondary Accession Numbers

None

Metabolite Identification

Common Name

11-(3-Pentyloxiran-2-yl)undec-9-enoic acid

Description

11-(3-Pentyloxiran-2-yl)undec-9-enoic acid, also known as vernolate, belongs to the class of organic compounds known as long-chain fatty acids. These are fatty acids with an aliphatic tail that contains between 13 and 21 carbon atoms. Based on a literature review very few articles have been published on 11-(3-Pentyloxiran-2-yl)undec-9-enoic acid. This compound has been identified in human blood as reported by (PMID: 31557052 ). 11-(3-pentyloxiran-2-yl)undec-9-enoic acid is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically 11-(3-Pentyloxiran-2-yl)undec-9-enoic acid 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

MOL 3D MOL SDF 3D SDF PDB 3D PDB SMILES InChI

HMDB0247613
     RDKit          3D
11-(3-Pentyloxiran-2-yl)undec-9-enoic acid
 53 53  0  0  0  0  0  0  0  0999 V2000
   -7.9623    1.5060    0.6209 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6763    0.2154    1.3146 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1938   -0.0796    1.4140 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5667   -0.1694    0.0495 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0788   -0.4689    0.2569 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4296   -0.5697   -1.0749 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4416    0.5061   -1.9543 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2290    0.3223   -1.2992 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1095   -0.3951   -2.0386 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7229   -1.5405   -1.1975 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4723   -1.7278   -0.7079 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5937   -0.8017   -0.9430 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0854   -0.2663    0.3833 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2109    0.6980    0.1398 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3414   -0.0112   -0.5514 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4803    0.9851   -0.7794 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9915    1.5429    0.5117 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5363    0.5116    1.4591 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6726   -0.1781    0.8199 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4594   -1.0796   -0.0209 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.9853    0.1553    1.1349 O   0  0  0  0  0  0  0  0  0  0  0  0
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    2.4497   -1.1435    0.9615 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5382    1.1824    1.0861 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8369    1.4773   -0.5896 H   0  0  0  0  0  0  0  0  0  0  0  0
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    5.7662   -0.2306    1.7366 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.6739   -0.4809    1.4931 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  1  0
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  8  9  1  0
  9 10  1  0
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  8  6  1  0
  1 22  1  0
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  3 28  1  0
  4 29  1  0
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 17 50  1  0
 18 51  1  0
 18 52  1  0
 21 53  1  0
M  END


  Mrv1652305221921052D          

 21 21  0  0  0  0            999 V2000
   18.4440    4.3974    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.7296    3.9849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.0151    4.3974    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4743    4.3974    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7599    3.9849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1888    3.9849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0454    4.3974    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9033    4.3974    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3309    3.9849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.3006    3.9849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6177    3.9849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6164    4.3974    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.5862    4.3974    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3322    4.3974    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9020    3.9849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.8717    3.9849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.0467    3.9849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1875    4.3974    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4730    3.9849    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1875    5.2224    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.4592    3.2704    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  3  2  1  0  0  0  0
  5  4  1  0  0  0  0
  6  4  1  0  0  0  0
  7  5  1  0  0  0  0
  8  6  1  0  0  0  0
  9  7  1  0  0  0  0
 10  3  1  0  0  0  0
 11  8  2  0  0  0  0
 12  9  1  0  0  0  0
 13 10  1  0  0  0  0
 11 14  1  4  0  0  0
 15 12  1  0  0  0  0
 16 13  1  0  0  0  0
 17 14  1  0  0  0  0
 17 16  1  0  0  0  0
 18 15  1  0  0  0  0
 19 18  2  0  0  0  0
 20 18  1  0  0  0  0
 21 16  1  0  0  0  0
 21 17  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0247613

> <DATABASE_NAME>
hmdb

> <SMILES>
CCCCCC1OC1CC=CCCCCCCCC(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C18H32O3/c1-2-3-10-13-16-17(21-16)14-11-8-6-4-5-7-9-12-15-18(19)20/h8,11,16-17H,2-7,9-10,12-15H2,1H3,(H,19,20)

> <INCHI_KEY>
CCPPLLJZDQAOHD-UHFFFAOYSA-N

> <FORMULA>
C18H32O3

> <MOLECULAR_WEIGHT>
296.4449

> <EXACT_MASS>
296.23514489

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
53

> <JCHEM_AVERAGE_POLARIZABILITY>
37.56516352423982

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
11-(3-pentyloxiran-2-yl)undec-9-enoic acid

> <ALOGPS_LOGP>
6.37

> <JCHEM_LOGP>
5.483879889333333

> <ALOGPS_LOGS>
-5.79

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.9881672841822855

> <JCHEM_PKA_STRONGEST_BASIC>
-4.204825765268619

> <JCHEM_POLAR_SURFACE_AREA>
49.83

> <JCHEM_REFRACTIVITY>
86.92309999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
14

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
4.78e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
11-(3-pentyloxiran-2-yl)undec-9-enoic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0247613
     RDKit          3D
11-(3-Pentyloxiran-2-yl)undec-9-enoic acid
 53 53  0  0  0  0  0  0  0  0999 V2000
   -7.9623    1.5060    0.6209 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6763    0.2154    1.3146 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1938   -0.0796    1.4140 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5667   -0.1694    0.0495 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0788   -0.4689    0.2569 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4296   -0.5697   -1.0749 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4416    0.5061   -1.9543 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2290    0.3223   -1.2992 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1095   -0.3951   -2.0386 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7229   -1.5405   -1.1975 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4723   -1.7278   -0.7079 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5937   -0.8017   -0.9430 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0854   -0.2663    0.3833 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2109    0.6980    0.1398 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3414   -0.0112   -0.5514 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4803    0.9851   -0.7794 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9915    1.5429    0.5117 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5363    0.5116    1.4591 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6726   -0.1781    0.8199 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4594   -1.0796   -0.0209 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.9853    0.1553    1.1349 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8750    1.9803    1.0836 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2688    1.3111   -0.4393 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -5.9587   -1.0131   -0.5458 H   0  0  0  0  0  0  0  0  0  0  0  0
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    2.3932   -1.4067   -1.4516 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2121    0.2125    0.8721 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4497   -1.1435    0.9615 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5382    1.1824    1.0861 H   0  0  0  0  0  0  0  0  0  0  0  0
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    4.0478   -0.3975   -1.5528 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0275    1.7955   -1.3866 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3047    0.4753   -1.3241 H   0  0  0  0  0  0  0  0  0  0  0  0
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    5.7662   -0.2306    1.7366 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.6739   -0.4809    1.4931 H   0  0  0  0  0  0  0  0  0  0  0  0
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  2  3  1  0
  3  4  1  0
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  9 10  1  0
 10 11  2  3
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 14 15  1  0
 15 16  1  0
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 17 18  1  0
 18 19  1  0
 19 20  2  0
 19 21  1  0
  8  6  1  0
  1 22  1  0
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  4 30  1  0
  5 31  1  0
  5 32  1  0
  6 33  1  0
  8 34  1  0
  9 35  1  0
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 10 37  1  0
 11 38  1  0
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 13 41  1  0
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 15 45  1  0
 15 46  1  0
 16 47  1  0
 16 48  1  0
 17 49  1  0
 17 50  1  0
 18 51  1  0
 18 52  1  0
 21 53  1  0
M  END

HEADER    PROTEIN                                 22-MAY-19   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   22-MAY-19         0                                  
HETATM    1  C   UNK     0      34.429   8.208   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      33.095   7.438   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      31.762   8.208   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      19.552   8.208   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      18.218   7.438   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      20.886   7.438   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      16.885   8.208   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      22.219   8.208   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      15.551   7.438   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      30.428   7.438   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      23.553   7.438   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      14.217   8.208   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      29.094   8.208   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      24.887   8.208   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      12.884   7.438   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      27.760   7.438   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      26.220   7.438   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      11.550   8.208   0.000  0.00  0.00           C+0
HETATM   19  O   UNK     0      10.216   7.438   0.000  0.00  0.00           O+0
HETATM   20  O   UNK     0      11.550   9.748   0.000  0.00  0.00           O+0
HETATM   21  O   UNK     0      26.990   6.105   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2   10                                                       
CONECT    4    5    6                                                       
CONECT    5    4    7                                                       
CONECT    6    4    8                                                       
CONECT    7    5    9                                                       
CONECT    8    6   11                                                       
CONECT    9    7   12                                                       
CONECT   10    3   13                                                       
CONECT   11    8   14                                                       
CONECT   12    9   15                                                       
CONECT   13   10   16                                                       
CONECT   14   11   17                                                       
CONECT   15   12   18                                                       
CONECT   16   13   17   21                                                  
CONECT   17   14   16   21                                                  
CONECT   18   15   19   20                                                  
CONECT   19   18                                                            
CONECT   20   18                                                            
CONECT   21   16   17                                                       
MASTER        0    0    0    0    0    0    0    0   21    0   42    0
END

COMPND    HMDB0247613
HETATM    1  C1  UNL     1      -7.962   1.506   0.621  1.00  0.00           C  
HETATM    2  C2  UNL     1      -7.676   0.215   1.315  1.00  0.00           C  
HETATM    3  C3  UNL     1      -6.194  -0.080   1.414  1.00  0.00           C  
HETATM    4  C4  UNL     1      -5.567  -0.169   0.050  1.00  0.00           C  
HETATM    5  C5  UNL     1      -4.079  -0.469   0.257  1.00  0.00           C  
HETATM    6  C6  UNL     1      -3.430  -0.570  -1.075  1.00  0.00           C  
HETATM    7  O1  UNL     1      -3.442   0.506  -1.954  1.00  0.00           O  
HETATM    8  C7  UNL     1      -2.229   0.322  -1.299  1.00  0.00           C  
HETATM    9  C8  UNL     1      -1.109  -0.395  -2.039  1.00  0.00           C  
HETATM   10  C9  UNL     1      -0.723  -1.540  -1.198  1.00  0.00           C  
HETATM   11  C10 UNL     1       0.472  -1.728  -0.708  1.00  0.00           C  
HETATM   12  C11 UNL     1       1.594  -0.802  -0.943  1.00  0.00           C  
HETATM   13  C12 UNL     1       2.085  -0.266   0.383  1.00  0.00           C  
HETATM   14  C13 UNL     1       3.211   0.698   0.140  1.00  0.00           C  
HETATM   15  C14 UNL     1       4.341  -0.011  -0.551  1.00  0.00           C  
HETATM   16  C15 UNL     1       5.480   0.985  -0.779  1.00  0.00           C  
HETATM   17  C16 UNL     1       5.992   1.543   0.512  1.00  0.00           C  
HETATM   18  C17 UNL     1       6.536   0.512   1.459  1.00  0.00           C  
HETATM   19  C18 UNL     1       7.673  -0.178   0.820  1.00  0.00           C  
HETATM   20  O2  UNL     1       7.459  -1.080  -0.021  1.00  0.00           O  
HETATM   21  O3  UNL     1       8.985   0.155   1.135  1.00  0.00           O  
HETATM   22  H1  UNL     1      -8.875   1.980   1.084  1.00  0.00           H  
HETATM   23  H2  UNL     1      -8.269   1.311  -0.439  1.00  0.00           H  
HETATM   24  H3  UNL     1      -7.167   2.253   0.714  1.00  0.00           H  
HETATM   25  H4  UNL     1      -8.118   0.248   2.323  1.00  0.00           H  
HETATM   26  H5  UNL     1      -8.151  -0.618   0.735  1.00  0.00           H  
HETATM   27  H6  UNL     1      -5.713   0.744   1.980  1.00  0.00           H  
HETATM   28  H7  UNL     1      -6.043  -1.000   2.014  1.00  0.00           H  
HETATM   29  H8  UNL     1      -5.959  -1.013  -0.546  1.00  0.00           H  
HETATM   30  H9  UNL     1      -5.703   0.776  -0.482  1.00  0.00           H  
HETATM   31  H10 UNL     1      -3.966  -1.426   0.784  1.00  0.00           H  
HETATM   32  H11 UNL     1      -3.608   0.335   0.842  1.00  0.00           H  
HETATM   33  H12 UNL     1      -3.479  -1.558  -1.563  1.00  0.00           H  
HETATM   34  H13 UNL     1      -1.966   1.069  -0.557  1.00  0.00           H  
HETATM   35  H14 UNL     1      -1.542  -0.833  -2.981  1.00  0.00           H  
HETATM   36  H15 UNL     1      -0.349   0.315  -2.310  1.00  0.00           H  
HETATM   37  H16 UNL     1      -1.535  -2.281  -0.984  1.00  0.00           H  
HETATM   38  H17 UNL     1       0.716  -2.601  -0.082  1.00  0.00           H  
HETATM   39  H18 UNL     1       1.367   0.070  -1.561  1.00  0.00           H  
HETATM   40  H19 UNL     1       2.393  -1.407  -1.452  1.00  0.00           H  
HETATM   41  H20 UNL     1       1.212   0.213   0.872  1.00  0.00           H  
HETATM   42  H21 UNL     1       2.450  -1.143   0.961  1.00  0.00           H  
HETATM   43  H22 UNL     1       3.538   1.182   1.086  1.00  0.00           H  
HETATM   44  H23 UNL     1       2.837   1.477  -0.590  1.00  0.00           H  
HETATM   45  H24 UNL     1       4.747  -0.842   0.024  1.00  0.00           H  
HETATM   46  H25 UNL     1       4.048  -0.398  -1.553  1.00  0.00           H  
HETATM   47  H26 UNL     1       5.028   1.795  -1.387  1.00  0.00           H  
HETATM   48  H27 UNL     1       6.305   0.475  -1.324  1.00  0.00           H  
HETATM   49  H28 UNL     1       6.840   2.242   0.239  1.00  0.00           H  
HETATM   50  H29 UNL     1       5.252   2.188   1.004  1.00  0.00           H  
HETATM   51  H30 UNL     1       6.851   1.064   2.380  1.00  0.00           H  
HETATM   52  H31 UNL     1       5.766  -0.231   1.737  1.00  0.00           H  
HETATM   53  H32 UNL     1       9.674  -0.481   1.493  1.00  0.00           H  
CONECT    1    2   22   23   24
CONECT    2    3   25   26
CONECT    3    4   27   28
CONECT    4    5   29   30
CONECT    5    6   31   32
CONECT    6    7    8   33
CONECT    7    8
CONECT    8    9   34
CONECT    9   10   35   36
CONECT   10   11   11   37
CONECT   11   12   38
CONECT   12   13   39   40
CONECT   13   14   41   42
CONECT   14   15   43   44
CONECT   15   16   45   46
CONECT   16   17   47   48
CONECT   17   18   49   50
CONECT   18   19   51   52
CONECT   19   20   20   21
CONECT   21   53
END

HMDB0247613
     RDKit          3D
11-(3-Pentyloxiran-2-yl)undec-9-enoic acid
 53 53  0  0  0  0  0  0  0  0999 V2000
   -7.9623    1.5060    0.6209 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6763    0.2154    1.3146 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1938   -0.0796    1.4140 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5667   -0.1694    0.0495 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0788   -0.4689    0.2569 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4296   -0.5697   -1.0749 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4416    0.5061   -1.9543 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2290    0.3223   -1.2992 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1095   -0.3951   -2.0386 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7229   -1.5405   -1.1975 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4723   -1.7278   -0.7079 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5937   -0.8017   -0.9430 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0854   -0.2663    0.3833 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2109    0.6980    0.1398 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3414   -0.0112   -0.5514 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4803    0.9851   -0.7794 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9915    1.5429    0.5117 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5363    0.5116    1.4591 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6726   -0.1781    0.8199 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4594   -1.0796   -0.0209 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.9853    0.1553    1.1349 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8750    1.9803    1.0836 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2688    1.3111   -0.4393 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1672    2.2529    0.7144 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1176    0.2484    2.3231 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1509   -0.6182    0.7347 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7135    0.7443    1.9800 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0435   -0.9998    2.0143 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9587   -1.0131   -0.5458 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7034    0.7761   -0.4820 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9655   -1.4256    0.7837 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6077    0.3347    0.8423 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4790   -1.5582   -1.5631 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9659    1.0685   -0.5565 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5418   -0.8327   -2.9807 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3492    0.3147   -2.3101 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5346   -2.2814   -0.9838 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7155   -2.6008   -0.0817 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3674    0.0696   -1.5607 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3932   -1.4067   -1.4516 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2121    0.2125    0.8721 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4497   -1.1435    0.9615 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5382    1.1824    1.0861 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8369    1.4773   -0.5896 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7473   -0.8419    0.0236 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0478   -0.3975   -1.5528 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0275    1.7955   -1.3866 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3047    0.4753   -1.3241 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8399    2.2423    0.2391 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2521    2.1883    1.0035 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8509    1.0637    2.3795 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7662   -0.2306    1.7366 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.6739   -0.4809    1.4931 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  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  2  3
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  2  0
 19 21  1  0
  8  6  1  0
  1 22  1  0
  1 23  1  0
  1 24  1  0
  2 25  1  0
  2 26  1  0
  3 27  1  0
  3 28  1  0
  4 29  1  0
  4 30  1  0
  5 31  1  0
  5 32  1  0
  6 33  1  0
  8 34  1  0
  9 35  1  0
  9 36  1  0
 10 37  1  0
 11 38  1  0
 12 39  1  0
 12 40  1  0
 13 41  1  0
 13 42  1  0
 14 43  1  0
 14 44  1  0
 15 45  1  0
 15 46  1  0
 16 47  1  0
 16 48  1  0
 17 49  1  0
 17 50  1  0
 18 51  1  0
 18 52  1  0
 21 53  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
11-(3-Pentyloxiran-2-yl)undec-9-enoate	Generator
Vernolate	HMDB

Chemical Formula

C₁₈H₃₂O₃

Average Molecular Weight

296.4449

Monoisotopic Molecular Weight

296.23514489

IUPAC Name

11-(3-pentyloxiran-2-yl)undec-9-enoic acid

Traditional Name

11-(3-pentyloxiran-2-yl)undec-9-enoic acid

CAS Registry Number

Not Available

SMILES

CCCCCC1OC1CC=CCCCCCCCC(O)=O

InChI Identifier

InChI=1S/C18H32O3/c1-2-3-10-13-16-17(21-16)14-11-8-6-4-5-7-9-12-15-18(19)20/h8,11,16-17H,2-7,9-10,12-15H2,1H3,(H,19,20)

InChI Key

CCPPLLJZDQAOHD-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as long-chain fatty acids. These are fatty acids with an aliphatic tail that contains between 13 and 21 carbon atoms.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Fatty Acyls

Sub Class

Fatty acids and conjugates

Direct Parent

Long-chain fatty acids

Alternative Parents

Substituents

Long-chain fatty acid
Epoxy fatty acid
Heterocyclic fatty acid
Unsaturated fatty acid
Carboxylic acid derivative
Carboxylic acid
Dialkyl ether
Oxirane
Ether
Monocarboxylic acid or derivatives
Organoheterocyclic compound
Oxacycle
Organic oxide
Hydrocarbon derivative
Carbonyl group
Organooxygen compound
Organic oxygen compound
Aliphatic heteromonocyclic compound

Molecular Framework

Aliphatic heteromonocyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Non-excretory biofluid

Biofluid or Excreta

Blood (PMID: 31557052)

Source

Exogenous

Exogenous (PMID: 31557052)

Process

Not Available

Role

Not Available

Physical Properties

State

Not Available

Experimental Molecular Properties

Property	Value	Reference
Melting Point	Not Available	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	Not Available	Not Available
LogP	Not Available	Not Available

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
logP	6.37	ALOGPS
logP	5.48	ChemAxon
logS	-5.8	ALOGPS
pKa (Strongest Acidic)	4.99	ChemAxon
pKa (Strongest Basic)	-4.2	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	3	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	49.83 Å²	ChemAxon
Rotatable Bond Count	14	ChemAxon
Refractivity	86.92 m³·mol⁻¹	ChemAxon
Polarizability	37.57 Å³	ChemAxon
Number of Rings	1	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DeepCCS	[M+H]+	179.414	30932474
DeepCCS	[M-H]-	175.394	30932474
DeepCCS	[M-2H]-	212.202	30932474
DeepCCS	[M+Na]+	188.241	30932474
AllCCS	[M+H]+	182.4	32859911
AllCCS	[M+H-H2O]+	179.4	32859911
AllCCS	[M+NH4]+	185.1	32859911
AllCCS	[M+Na]+	185.9	32859911
AllCCS	[M-H]-	182.3	32859911
AllCCS	[M+Na-2H]-	183.6	32859911
AllCCS	[M+HCOO]-	185.2	32859911

Predicted Retention Times

Underivatized

Chromatographic Method	Retention Time	Reference
Predicted by Siyang on May 30, 2022	21.8435 minutes	33406817
Predicted by Siyang using ReTip algorithm on June 8, 2022	1.06 minutes	32390414
Fem_Long = Waters ACQUITY UPLC HSS T3 C18 with Water:MeOH and 0.1% Formic Acid	3001.6 seconds	40023050
Fem_Lipids = Ascentis Express C18 with (60:40 water:ACN):(90:10 IPA:ACN) and 10mM NH4COOH + 0.1% Formic Acid	576.2 seconds	40023050
Life_Old = Waters ACQUITY UPLC BEH C18 with Water:(20:80 acetone:ACN) and 0.1% Formic Acid	236.2 seconds	40023050
Life_New = RP Waters ACQUITY UPLC HSS T3 C18 with Water:(30:70 MeOH:ACN) and 0.1% Formic Acid	310.8 seconds	40023050
RIKEN = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	588.1 seconds	40023050
Eawag_XBridgeC18 = XBridge C18 3.5u 2.1x50 mm with Water:MeOH and 0.1% Formic Acid	1018.9 seconds	40023050
BfG_NTS_RP1 =Agilent Zorbax Eclipse Plus C18 (2.1 mm x 150 mm, 3.5 um) with Water:ACN and 0.1% Formic Acid	707.6 seconds	40023050
HILIC_BDD_2 = Merck SeQuant ZIC-HILIC with ACN(0.1% formic acid):water(16 mM ammonium formate)	105.4 seconds	40023050
UniToyama_Atlantis = RP Waters Atlantis T3 (2.1 x 150 mm, 5 um) with ACN:Water and 0.1% Formic Acid	2036.0 seconds	40023050
BDD_C18 = Hypersil Gold 1.9µm C18 with Water:ACN and 0.1% Formic Acid	600.5 seconds	40023050
UFZ_Phenomenex = Kinetex Core-Shell C18 2.6 um, 3.0 x 100 mm, Phenomenex with Water:MeOH and 0.1% Formic Acid	1862.8 seconds	40023050
SNU_RIKEN_POS = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	754.2 seconds	40023050
RPMMFDA = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	483.7 seconds	40023050
MTBLS87 = Merck SeQuant ZIC-pHILIC column with ACN:Water and :ammonium carbonate	587.0 seconds	40023050
KI_GIAR_zic_HILIC_pH2_7 = Merck SeQuant ZIC-HILIC with ACN:Water and 0.1% FA	576.2 seconds	40023050
Meister zic-pHILIC pH9.3 = Merck SeQuant ZIC-pHILIC column with ACN:Water 5mM NH4Ac pH9.3 and 5mM ammonium acetate in water	8.1 seconds	40023050

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
11-(3-Pentyloxiran-2-yl)undec-9-enoic acid	CCCCCC1OC1CC=CCCCCCCCC(O)=O	3392.6	Standard polar	33892256
11-(3-Pentyloxiran-2-yl)undec-9-enoic acid	CCCCCC1OC1CC=CCCCCCCCC(O)=O	2127.0	Standard non polar	33892256
11-(3-Pentyloxiran-2-yl)undec-9-enoic acid	CCCCCC1OC1CC=CCCCCCCCC(O)=O	2298.4	Semi standard non polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - 11-(3-Pentyloxiran-2-yl)undec-9-enoic acid GC-MS (Non-derivatized) - 70eV, Positive	splash10-05ng-8950000000-c5cd8bcc7660edd193bd	2021-09-24	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 11-(3-Pentyloxiran-2-yl)undec-9-enoic acid GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 11-(3-Pentyloxiran-2-yl)undec-9-enoic acid GC-MS (TMS_1_1) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 11-(3-Pentyloxiran-2-yl)undec-9-enoic acid GC-MS (TBDMS_1_1) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum

MS/MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 11-(3-Pentyloxiran-2-yl)undec-9-enoic acid 10V, Positive-QTOF	splash10-01ta-1290000000-631162c6f408d7a2d2af	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 11-(3-Pentyloxiran-2-yl)undec-9-enoic acid 20V, Positive-QTOF	splash10-01u3-9560000000-6f948e2593086b41b4a4	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 11-(3-Pentyloxiran-2-yl)undec-9-enoic acid 40V, Positive-QTOF	splash10-0a4l-9200000000-dcc600f15abbc5433cf6	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 11-(3-Pentyloxiran-2-yl)undec-9-enoic acid 10V, Negative-QTOF	splash10-0002-0090000000-26dfdcdc9f7c4b699219	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 11-(3-Pentyloxiran-2-yl)undec-9-enoic acid 20V, Negative-QTOF	splash10-002b-0190000000-1c9cb366e25dc7cd47bd	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 11-(3-Pentyloxiran-2-yl)undec-9-enoic acid 40V, Negative-QTOF	splash10-0006-9230000000-cc51121509a80b1828bc	2021-10-12	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Not Available

Biospecimen Locations

Blood

Tissue Locations

Not Available

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

Biospecimen	Status	Value	Age	Sex	Condition	Reference	Details
Blood	Detected but not Quantified	Not Quantified	Not Specified	Not Specified	Normal	31557052	details

Abnormal Concentrations

Not Available

Associated Disorders and Diseases

Disease References

None

Associated OMIM IDs

None

External Links

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

FDB023414

KNApSAcK ID

Not Available

Chemspider ID

1373

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Vernolic acid

METLIN ID

Not Available

PubChem Compound

1416

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

Not Available

References

Synthesis Reference

Not Available

Material Safety Data Sheet (MSDS)

Not Available

General References

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 ]

Showing metabocard for 11-(3-Pentyloxiran-2-yl)undec-9-enoic acid (HMDB0247613)

MOL for HMDB0247613 (11-(3-Pentyloxiran-2-yl)undec-9-enoic acid)

3D MOL for HMDB0247613 (11-(3-Pentyloxiran-2-yl)undec-9-enoic acid)

3D SDF for HMDB0247613 (11-(3-Pentyloxiran-2-yl)undec-9-enoic acid)

3D-SDF for HMDB0247613 (11-(3-Pentyloxiran-2-yl)undec-9-enoic acid)

PDB for HMDB0247613 (11-(3-Pentyloxiran-2-yl)undec-9-enoic acid)

3D PDB for HMDB0247613 (11-(3-Pentyloxiran-2-yl)undec-9-enoic acid)

SMILES for HMDB0247613 (11-(3-Pentyloxiran-2-yl)undec-9-enoic acid)

INCHI for HMDB0247613 (11-(3-Pentyloxiran-2-yl)undec-9-enoic acid)

Structure for HMDB0247613 (11-(3-Pentyloxiran-2-yl)undec-9-enoic acid)

3D Structure for HMDB0247613 (11-(3-Pentyloxiran-2-yl)undec-9-enoic acid)

Predicted Collision Cross Sections

Predicted Retention Times

Underivatized

Predicted Kovats Retention Indices

Underivatized

GC-MS Spectra

MS/MS Spectra