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Showing metabocard for 4,5-Epoxydec-2(trans)-enal (HMDB0246611)

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Record Information
Version5.0
StatusDetected but not Quantified
Creation Date2021-09-10 23:37:37 UTC
Update Date2021-09-26 22:55:48 UTC
HMDB IDHMDB0246611
Secondary Accession NumbersNone
Metabolite Identification
Common Name4,5-Epoxydec-2(trans)-enal
Description3-(3-pentyloxiran-2-yl)prop-2-enal belongs to the class of organic compounds known as enals. These are an alpha,beta-unsaturated aldehyde of general formula RC=C-CH=O in which the aldehydic C=O function is conjugated to a C=C triple bond at the alpha,beta position. Based on a literature review very few articles have been published on 3-(3-pentyloxiran-2-yl)prop-2-enal. This compound has been identified in human blood as reported by (PMID: 31557052 ). 4,5-epoxydec-2(trans)-enal is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically 4,5-Epoxydec-2(trans)-enal 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 HMDB0246611 (4,5-Epoxydec-2(trans)-enal)


  Mrv1652309112101372D          

 12 12  0  0  0  0            999 V2000
    1.3480    1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0625    0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7770    1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4914    0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2059    1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9204    0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7454    0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3329    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4599    1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1743    0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8888    1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8888    1.9520    0.0000 O   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  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  6  8  1  0  0  0  0
  9  7  1  4  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
M  END
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3D MOL for HMDB0246611 (4,5-Epoxydec-2(trans)-enal)

HMDB0246611
     RDKit          3D
4,5-Epoxydec-2(trans)-enal
 28 28  0  0  0  0  0  0  0  0999 V2000
   -3.3303   -1.4917   -0.3236 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4378   -0.5927   -1.1367 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2371    0.7549   -0.4820 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6126    0.6607    0.8664 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2555    0.0176    0.8621 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7442    0.7486    0.0193 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0674    2.0568    0.2983 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0939    1.0160    0.5770 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2769    1.1515   -0.2999 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0425    0.1108   -0.5002 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7865   -1.1908    0.1037 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5143   -2.1850   -0.0852 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6289   -2.3522   -0.9539 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2793   -0.9797   -0.0314 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7934   -1.8983    0.5611 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4769   -1.1252   -1.2835 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8999   -0.4936   -2.1398 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2551    1.1922   -0.3508 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7034    1.4311   -1.1713 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5095    1.6666    1.2871 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2731    0.0027    1.4932 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2846   -1.0425    0.5457 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1178    0.0310    1.9088 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7277    0.4975   -1.0629 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2695    1.0366    1.6733 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5019    2.0964   -0.7658 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9243    0.1797   -1.1434 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9104   -1.2989    0.7556 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  2  3
 10 11  1  0
 11 12  2  0
  8  6  1  0
  1 13  1  0
  1 14  1  0
  1 15  1  0
  2 16  1  0
  2 17  1  0
  3 18  1  0
  3 19  1  0
  4 20  1  0
  4 21  1  0
  5 22  1  0
  5 23  1  0
  6 24  1  0
  8 25  1  0
  9 26  1  0
 10 27  1  0
 11 28  1  0
M  END
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3D SDF for HMDB0246611 (4,5-Epoxydec-2(trans)-enal)


  Mrv1652309112101372D          

 12 12  0  0  0  0            999 V2000
    1.3480    1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0625    0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7770    1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4914    0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2059    1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9204    0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7454    0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3329    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4599    1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1743    0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8888    1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8888    1.9520    0.0000 O   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  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  6  8  1  0  0  0  0
  9  7  1  4  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0246611

> <DATABASE_NAME>
hmdb

> <SMILES>
CCCCCC1OC1C=CC=O

> <INCHI_IDENTIFIER>
InChI=1S/C10H16O2/c1-2-3-4-6-9-10(12-9)7-5-8-11/h5,7-10H,2-4,6H2,1H3

> <INCHI_KEY>
HIOMEXREAUSUBP-UHFFFAOYSA-N

> <FORMULA>
C10H16O2

> <MOLECULAR_WEIGHT>
168.236

> <EXACT_MASS>
168.115029755

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
28

> <JCHEM_AVERAGE_POLARIZABILITY>
19.79053537459319

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
3-(3-pentyloxiran-2-yl)prop-2-enal

> <ALOGPS_LOGP>
2.75

> <JCHEM_LOGP>
2.2843669233333332

> <ALOGPS_LOGS>
-2.97

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-4.2077236356272145

> <JCHEM_POLAR_SURFACE_AREA>
29.6

> <JCHEM_REFRACTIVITY>
49.01240000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.81e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
3-(3-pentyloxiran-2-yl)prop-2-enal

> <JCHEM_VEBER_RULE>
1

$$$$
Download

3D-SDF for HMDB0246611 (4,5-Epoxydec-2(trans)-enal)

HMDB0246611
     RDKit          3D
4,5-Epoxydec-2(trans)-enal
 28 28  0  0  0  0  0  0  0  0999 V2000
   -3.3303   -1.4917   -0.3236 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4378   -0.5927   -1.1367 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2371    0.7549   -0.4820 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6126    0.6607    0.8664 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2555    0.0176    0.8621 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7442    0.7486    0.0193 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0674    2.0568    0.2983 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0939    1.0160    0.5770 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2769    1.1515   -0.2999 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0425    0.1108   -0.5002 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7865   -1.1908    0.1037 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5143   -2.1850   -0.0852 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6289   -2.3522   -0.9539 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2793   -0.9797   -0.0314 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7934   -1.8983    0.5611 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4769   -1.1252   -1.2835 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8999   -0.4936   -2.1398 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2551    1.1922   -0.3508 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7034    1.4311   -1.1713 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5095    1.6666    1.2871 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2731    0.0027    1.4932 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2846   -1.0425    0.5457 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1178    0.0310    1.9088 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7277    0.4975   -1.0629 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2695    1.0366    1.6733 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5019    2.0964   -0.7658 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9243    0.1797   -1.1434 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9104   -1.2989    0.7556 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  2  3
 10 11  1  0
 11 12  2  0
  8  6  1  0
  1 13  1  0
  1 14  1  0
  1 15  1  0
  2 16  1  0
  2 17  1  0
  3 18  1  0
  3 19  1  0
  4 20  1  0
  4 21  1  0
  5 22  1  0
  5 23  1  0
  6 24  1  0
  8 25  1  0
  9 26  1  0
 10 27  1  0
 11 28  1  0
M  END
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PDB for HMDB0246611 (4,5-Epoxydec-2(trans)-enal)

HEADER    PROTEIN                                 11-SEP-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   11-SEP-21         0                                  
HETATM    1  C   UNK     0       2.516   2.104   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       3.850   1.334   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       5.184   2.104   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       6.517   1.334   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       7.851   2.104   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       9.185   1.334   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      10.725   1.334   0.000  0.00  0.00           C+0
HETATM    8  O   UNK     0       9.955   0.000   0.000  0.00  0.00           O+0
HETATM    9  C   UNK     0      12.058   2.104   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      13.392   1.334   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      14.726   2.104   0.000  0.00  0.00           C+0
HETATM   12  O   UNK     0      14.726   3.644   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4                                                       
CONECT    4    3    5                                                       
CONECT    5    4    6                                                       
CONECT    6    5    7    8                                                  
CONECT    7    6    8    9                                                  
CONECT    8    7    6                                                       
CONECT    9    7   10                                                       
CONECT   10    9   11                                                       
CONECT   11   10   12                                                       
CONECT   12   11                                                            
MASTER        0    0    0    0    0    0    0    0   12    0   24    0
END
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3D PDB for HMDB0246611 (4,5-Epoxydec-2(trans)-enal)

COMPND    HMDB0246611
HETATM    1  C1  UNL     1      -3.330  -1.492  -0.324  1.00  0.00           C  
HETATM    2  C2  UNL     1      -2.438  -0.593  -1.137  1.00  0.00           C  
HETATM    3  C3  UNL     1      -2.237   0.755  -0.482  1.00  0.00           C  
HETATM    4  C4  UNL     1      -1.613   0.661   0.866  1.00  0.00           C  
HETATM    5  C5  UNL     1      -0.255   0.018   0.862  1.00  0.00           C  
HETATM    6  C6  UNL     1       0.744   0.749   0.019  1.00  0.00           C  
HETATM    7  O1  UNL     1       1.067   2.057   0.298  1.00  0.00           O  
HETATM    8  C7  UNL     1       2.094   1.016   0.577  1.00  0.00           C  
HETATM    9  C8  UNL     1       3.277   1.151  -0.300  1.00  0.00           C  
HETATM   10  C9  UNL     1       4.043   0.111  -0.500  1.00  0.00           C  
HETATM   11  C10 UNL     1       3.786  -1.191   0.104  1.00  0.00           C  
HETATM   12  O2  UNL     1       4.514  -2.185  -0.085  1.00  0.00           O  
HETATM   13  H1  UNL     1      -3.629  -2.352  -0.954  1.00  0.00           H  
HETATM   14  H2  UNL     1      -4.279  -0.980  -0.031  1.00  0.00           H  
HETATM   15  H3  UNL     1      -2.793  -1.898   0.561  1.00  0.00           H  
HETATM   16  H4  UNL     1      -1.477  -1.125  -1.283  1.00  0.00           H  
HETATM   17  H5  UNL     1      -2.900  -0.494  -2.140  1.00  0.00           H  
HETATM   18  H6  UNL     1      -3.255   1.192  -0.351  1.00  0.00           H  
HETATM   19  H7  UNL     1      -1.703   1.431  -1.171  1.00  0.00           H  
HETATM   20  H8  UNL     1      -1.509   1.667   1.287  1.00  0.00           H  
HETATM   21  H9  UNL     1      -2.273   0.003   1.493  1.00  0.00           H  
HETATM   22  H10 UNL     1      -0.285  -1.043   0.546  1.00  0.00           H  
HETATM   23  H11 UNL     1       0.118   0.031   1.909  1.00  0.00           H  
HETATM   24  H12 UNL     1       0.728   0.497  -1.063  1.00  0.00           H  
HETATM   25  H13 UNL     1       2.270   1.037   1.673  1.00  0.00           H  
HETATM   26  H14 UNL     1       3.502   2.096  -0.766  1.00  0.00           H  
HETATM   27  H15 UNL     1       4.924   0.180  -1.143  1.00  0.00           H  
HETATM   28  H16 UNL     1       2.910  -1.299   0.756  1.00  0.00           H  
CONECT    1    2   13   14   15
CONECT    2    3   16   17
CONECT    3    4   18   19
CONECT    4    5   20   21
CONECT    5    6   22   23
CONECT    6    7    8   24
CONECT    7    8
CONECT    8    9   25
CONECT    9   10   10   26
CONECT   10   11   27
CONECT   11   12   12   28
END
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SMILES for HMDB0246611 (4,5-Epoxydec-2(trans)-enal)

CCCCCC1OC1C=CC=O
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INCHI for HMDB0246611 (4,5-Epoxydec-2(trans)-enal)

InChI=1S/C10H16O2/c1-2-3-4-6-9-10(12-9)7-5-8-11/h5,7-10H,2-4,6H2,1H3
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View in JSmolView Stereo Labels
SynonymsNot Available
Chemical FormulaC10H16O2
Average Molecular Weight168.236
Monoisotopic Molecular Weight168.115029755
IUPAC Name3-(3-pentyloxiran-2-yl)prop-2-enal
Traditional Name3-(3-pentyloxiran-2-yl)prop-2-enal
CAS Registry NumberNot Available
SMILES
CCCCCC1OC1C=CC=O
InChI Identifier
InChI=1S/C10H16O2/c1-2-3-4-6-9-10(12-9)7-5-8-11/h5,7-10H,2-4,6H2,1H3
InChI KeyHIOMEXREAUSUBP-UHFFFAOYSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as enals. These are an alpha,beta-unsaturated aldehyde of general formula RC=C-CH=O in which the aldehydic C=O function is conjugated to a C=C triple bond at the alpha,beta position.
KingdomOrganic compounds
Super ClassOrganic oxygen compounds
ClassOrganooxygen compounds
Sub ClassCarbonyl compounds
Direct ParentEnals
Alternative Parents
Substituents
  • Enal
  • Oxacycle
  • Organoheterocyclic compound
  • Ether
  • Oxirane
  • Dialkyl ether
  • Organic oxide
  • Hydrocarbon derivative
  • Aldehyde
  • Aliphatic heteromonocyclic compound
Molecular FrameworkAliphatic heteromonocyclic compounds
External DescriptorsNot Available
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
logP2.75ALOGPS
logP2.28ChemAxon
logS-3ALOGPS
pKa (Strongest Basic)-4.2ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count2ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area29.6 ŲChemAxon
Rotatable Bond Count6ChemAxon
Refractivity49.01 m³·mol⁻¹ChemAxon
Polarizability19.79 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
DeepCCS[M+H]+138.78230932474
DeepCCS[M-H]-135.40530932474
DeepCCS[M-2H]-172.76530932474
DeepCCS[M+Na]+147.95930932474
AllCCS[M+H]+141.332859911
AllCCS[M+H-H2O]+137.232859911
AllCCS[M+NH4]+145.132859911
AllCCS[M+Na]+146.232859911
AllCCS[M-H]-143.432859911
AllCCS[M+Na-2H]-144.632859911
AllCCS[M+HCOO]-146.032859911

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
4,5-Epoxydec-2(trans)-enalCCCCCC1OC1C=CC=O2004.0Standard polar33892256
4,5-Epoxydec-2(trans)-enalCCCCCC1OC1C=CC=O1290.3Standard non polar33892256
4,5-Epoxydec-2(trans)-enalCCCCCC1OC1C=CC=O1403.7Semi standard non polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted GC-MSPredicted GC-MS Spectrum - 4,5-Epoxydec-2(trans)-enal GC-MS (Non-derivatized) - 70eV, Positivesplash10-066r-9100000000-edfc10da5e5b4c3e41ef2021-09-23Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 4,5-Epoxydec-2(trans)-enal 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 - 4,5-Epoxydec-2(trans)-enal 10V, Positive-QTOFsplash10-0avl-9200000000-88b28388f33e703d52d72021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 4,5-Epoxydec-2(trans)-enal 20V, Positive-QTOFsplash10-053f-9000000000-05feffc6b5294b36be522021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 4,5-Epoxydec-2(trans)-enal 40V, Positive-QTOFsplash10-052o-9000000000-ccb1dfd717c58b7912f62021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 4,5-Epoxydec-2(trans)-enal 10V, Negative-QTOFsplash10-016r-0900000000-c1ca78adff348fdd9eb12021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 4,5-Epoxydec-2(trans)-enal 20V, Negative-QTOFsplash10-066r-8900000000-75f0f1ef34881748471a2021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 4,5-Epoxydec-2(trans)-enal 40V, Negative-QTOFsplash10-05mo-9000000000-3a283988ba5d7940ccb02021-10-12Wishart 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 ID20482281
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound526708
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 ]