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Showing metabocard for Sebacil (HMDB0244060)

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Record Information
Version5.0
StatusDetected but not Quantified
Creation Date2021-09-10 21:15:18 UTC
Update Date2021-09-26 22:51:31 UTC
HMDB IDHMDB0244060
Secondary Accession NumbersNone
Metabolite Identification
Common NameSebacil
DescriptionSebacil, also known as baythion or sebacil pour-ON, belongs to the class of organic compounds known as cyclic ketones. These are organic compounds containing a ketone that is conjugated to a cyclic moiety. Based on a literature review very few articles have been published on Sebacil. This compound has been identified in human blood as reported by (PMID: 31557052 ). Sebacil is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically Sebacil 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 HMDB0244060 (Sebacil)


  Mrv1652309102123152D          

 12 12  0  0  0  0            999 V2000
    2.0234   -0.5028    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -1.0748    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6363   -0.8460    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4381   -0.0451    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0326    0.5269    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8345    1.3278    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0418    1.5566    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    1.8998    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2308    2.7006    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2216    1.6710    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4197    0.8701    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8253    0.2981    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  1  0  0  0  0
  6  7  2  0  0  0  0
  6  8  1  0  0  0  0
  8  9  2  0  0  0  0
  8 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
  1 12  1  0  0  0  0
M  END
Download

3D MOL for HMDB0244060 (Sebacil)

HMDB0244060
     RDKit          3D
Sebacil
 28 28  0  0  0  0  0  0  0  0999 V2000
   -1.0101    2.4816    1.6569 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3534    1.9827    0.6924 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0401    1.7915   -0.5909 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8940    0.5611   -0.6377 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5196   -0.4363    0.4490 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0836   -1.7498   -0.0957 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2643   -2.2096    0.2439 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3002   -1.1640    0.5109 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5762   -0.2684   -0.6523 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8533    1.1634   -0.2608 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0568    1.6163    0.8877 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5055    1.7168    2.0608 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7051    2.6764   -0.7821 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2812    1.8221   -1.4047 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6595    0.0459   -1.6153 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9543    0.7980   -0.6633 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4596   -0.5608    1.0664 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7933    0.0067    1.1639 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8237   -2.5483    0.2123 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2161   -1.7029   -1.2175 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6570   -2.8390   -0.6092 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2753   -2.9128    1.1201 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1268   -0.6145    1.4619 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2608   -1.7308    0.7073 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4945   -0.5953   -1.2264 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7515   -0.3569   -1.3927 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7415    1.8059   -1.1329 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9301    1.2209    0.0480 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  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  1  0
 11 12  2  0
 11  2  1  0
  3 13  1  0
  3 14  1  0
  4 15  1  0
  4 16  1  0
  5 17  1  0
  5 18  1  0
  6 19  1  0
  6 20  1  0
  7 21  1  0
  7 22  1  0
  8 23  1  0
  8 24  1  0
  9 25  1  0
  9 26  1  0
 10 27  1  0
 10 28  1  0
M  END
Download

3D SDF for HMDB0244060 (Sebacil)


  Mrv1652309102123152D          

 12 12  0  0  0  0            999 V2000
    2.0234   -0.5028    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -1.0748    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6363   -0.8460    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4381   -0.0451    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0326    0.5269    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8345    1.3278    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0418    1.5566    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    1.8998    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2308    2.7006    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2216    1.6710    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4197    0.8701    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8253    0.2981    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  1  0  0  0  0
  6  7  2  0  0  0  0
  6  8  1  0  0  0  0
  8  9  2  0  0  0  0
  8 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
  1 12  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0244060

> <DATABASE_NAME>
hmdb

> <SMILES>
O=C1CCCCCCCCC1=O

> <INCHI_IDENTIFIER>
InChI=1S/C10H16O2/c11-9-7-5-3-1-2-4-6-8-10(9)12/h1-8H2

> <INCHI_KEY>
HLPUHEJQIIHQDF-UHFFFAOYSA-N

> <FORMULA>
C10H16O2

> <MOLECULAR_WEIGHT>
168.236

> <EXACT_MASS>
168.115029755

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
28

> <JCHEM_AVERAGE_POLARIZABILITY>
18.634611324460018

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
cyclodecane-1,2-dione

> <ALOGPS_LOGP>
2.82

> <JCHEM_LOGP>
3.111119927333333

> <ALOGPS_LOGS>
-2.44

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
17.000197573191755

> <JCHEM_PKA_STRONGEST_BASIC>
-8.483611684692073

> <JCHEM_POLAR_SURFACE_AREA>
34.14

> <JCHEM_REFRACTIVITY>
47.3964

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
6.06e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
sebacil

> <JCHEM_VEBER_RULE>
1

$$$$
Download

3D-SDF for HMDB0244060 (Sebacil)

HMDB0244060
     RDKit          3D
Sebacil
 28 28  0  0  0  0  0  0  0  0999 V2000
   -1.0101    2.4816    1.6569 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3534    1.9827    0.6924 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0401    1.7915   -0.5909 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8940    0.5611   -0.6377 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5196   -0.4363    0.4490 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0836   -1.7498   -0.0957 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2643   -2.2096    0.2439 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3002   -1.1640    0.5109 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5762   -0.2684   -0.6523 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8533    1.1634   -0.2608 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0568    1.6163    0.8877 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5055    1.7168    2.0608 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7051    2.6764   -0.7821 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2812    1.8221   -1.4047 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6595    0.0459   -1.6153 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9543    0.7980   -0.6633 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4596   -0.5608    1.0664 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7933    0.0067    1.1639 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8237   -2.5483    0.2123 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2161   -1.7029   -1.2175 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6570   -2.8390   -0.6092 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2753   -2.9128    1.1201 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1268   -0.6145    1.4619 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2608   -1.7308    0.7073 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4945   -0.5953   -1.2264 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7515   -0.3569   -1.3927 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7415    1.8059   -1.1329 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9301    1.2209    0.0480 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  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  1  0
 11 12  2  0
 11  2  1  0
  3 13  1  0
  3 14  1  0
  4 15  1  0
  4 16  1  0
  5 17  1  0
  5 18  1  0
  6 19  1  0
  6 20  1  0
  7 21  1  0
  7 22  1  0
  8 23  1  0
  8 24  1  0
  9 25  1  0
  9 26  1  0
 10 27  1  0
 10 28  1  0
M  END
Download

PDB for HMDB0244060 (Sebacil)

HEADER    PROTEIN                                 10-SEP-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   10-SEP-21         0                                  
HETATM    1  C   UNK     0       3.777  -0.938   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       2.667  -2.006   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       1.188  -1.579   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       0.818  -0.084   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       1.928   0.984   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       1.558   2.478   0.000  0.00  0.00           C+0
HETATM    7  O   UNK     0       0.078   2.906   0.000  0.00  0.00           O+0
HETATM    8  C   UNK     0       2.667   3.546   0.000  0.00  0.00           C+0
HETATM    9  O   UNK     0       2.297   5.041   0.000  0.00  0.00           O+0
HETATM   10  C   UNK     0       4.147   3.119   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       4.517   1.624   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       3.407   0.556   0.000  0.00  0.00           C+0
CONECT    1    2   12                                                       
CONECT    2    1    3                                                       
CONECT    3    2    4                                                       
CONECT    4    3    5                                                       
CONECT    5    4    6                                                       
CONECT    6    5    7    8                                                  
CONECT    7    6                                                            
CONECT    8    6    9   10                                                  
CONECT    9    8                                                            
CONECT   10    8   11                                                       
CONECT   11   10   12                                                       
CONECT   12   11    1                                                       
MASTER        0    0    0    0    0    0    0    0   12    0   24    0
END
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3D PDB for HMDB0244060 (Sebacil)

COMPND    HMDB0244060
HETATM    1  O1  UNL     1      -1.010   2.482   1.657  1.00  0.00           O  
HETATM    2  C1  UNL     1      -0.353   1.983   0.692  1.00  0.00           C  
HETATM    3  C2  UNL     1      -1.040   1.792  -0.591  1.00  0.00           C  
HETATM    4  C3  UNL     1      -1.894   0.561  -0.638  1.00  0.00           C  
HETATM    5  C4  UNL     1      -1.520  -0.436   0.449  1.00  0.00           C  
HETATM    6  C5  UNL     1      -1.084  -1.750  -0.096  1.00  0.00           C  
HETATM    7  C6  UNL     1       0.264  -2.210   0.244  1.00  0.00           C  
HETATM    8  C7  UNL     1       1.300  -1.164   0.511  1.00  0.00           C  
HETATM    9  C8  UNL     1       1.576  -0.268  -0.652  1.00  0.00           C  
HETATM   10  C9  UNL     1       1.853   1.163  -0.261  1.00  0.00           C  
HETATM   11  C10 UNL     1       1.057   1.616   0.888  1.00  0.00           C  
HETATM   12  O2  UNL     1       1.505   1.717   2.061  1.00  0.00           O  
HETATM   13  H1  UNL     1      -1.705   2.676  -0.782  1.00  0.00           H  
HETATM   14  H2  UNL     1      -0.281   1.822  -1.405  1.00  0.00           H  
HETATM   15  H3  UNL     1      -1.659   0.046  -1.615  1.00  0.00           H  
HETATM   16  H4  UNL     1      -2.954   0.798  -0.663  1.00  0.00           H  
HETATM   17  H5  UNL     1      -2.460  -0.561   1.066  1.00  0.00           H  
HETATM   18  H6  UNL     1      -0.793   0.007   1.164  1.00  0.00           H  
HETATM   19  H7  UNL     1      -1.824  -2.548   0.212  1.00  0.00           H  
HETATM   20  H8  UNL     1      -1.216  -1.703  -1.218  1.00  0.00           H  
HETATM   21  H9  UNL     1       0.657  -2.839  -0.609  1.00  0.00           H  
HETATM   22  H10 UNL     1       0.275  -2.913   1.120  1.00  0.00           H  
HETATM   23  H11 UNL     1       1.127  -0.615   1.462  1.00  0.00           H  
HETATM   24  H12 UNL     1       2.261  -1.731   0.707  1.00  0.00           H  
HETATM   25  H13 UNL     1       2.494  -0.595  -1.226  1.00  0.00           H  
HETATM   26  H14 UNL     1       0.751  -0.357  -1.393  1.00  0.00           H  
HETATM   27  H15 UNL     1       1.741   1.806  -1.133  1.00  0.00           H  
HETATM   28  H16 UNL     1       2.930   1.221   0.048  1.00  0.00           H  
CONECT    1    2    2
CONECT    2    3   11
CONECT    3    4   13   14
CONECT    4    5   15   16
CONECT    5    6   17   18
CONECT    6    7   19   20
CONECT    7    8   21   22
CONECT    8    9   23   24
CONECT    9   10   25   26
CONECT   10   11   27   28
CONECT   11   12   12
END
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SMILES for HMDB0244060 (Sebacil)

O=C1CCCCCCCCC1=O
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INCHI for HMDB0244060 (Sebacil)

InChI=1S/C10H16O2/c11-9-7-5-3-1-2-4-6-8-10(9)12/h1-8H2
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View in JSmolView Stereo Labels
Synonyms
ValueSource
BaythionHMDB
Sebacil pour-ONHMDB
ValeksonHMDB
ValexonHMDB
Phenylglyoxylonitrile oxime O,O-diethylphosphorothioateHMDB
PhoximHMDB
Chemical FormulaC10H16O2
Average Molecular Weight168.236
Monoisotopic Molecular Weight168.115029755
IUPAC Namecyclodecane-1,2-dione
Traditional Namesebacil
CAS Registry NumberNot Available
SMILES
O=C1CCCCCCCCC1=O
InChI Identifier
InChI=1S/C10H16O2/c11-9-7-5-3-1-2-4-6-8-10(9)12/h1-8H2
InChI KeyHLPUHEJQIIHQDF-UHFFFAOYSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as cyclic ketones. These are organic compounds containing a ketone that is conjugated to a cyclic moiety.
KingdomOrganic compounds
Super ClassOrganic oxygen compounds
ClassOrganooxygen compounds
Sub ClassCarbonyl compounds
Direct ParentCyclic ketones
Alternative Parents
Substituents
  • Cyclic ketone
  • Organic oxide
  • Hydrocarbon derivative
  • Aliphatic homomonocyclic compound
Molecular FrameworkAliphatic homomonocyclic 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
logP2.82ALOGPS
logP3.11ChemAxon
logS-2.4ALOGPS
pKa (Strongest Acidic)17ChemAxon
pKa (Strongest Basic)-8.5ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count2ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area34.14 ŲChemAxon
Rotatable Bond Count0ChemAxon
Refractivity47.4 m³·mol⁻¹ChemAxon
Polarizability18.63 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]+143.02430932474
DeepCCS[M-H]-139.70430932474
DeepCCS[M-2H]-176.57530932474
DeepCCS[M+Na]+151.99630932474
AllCCS[M+H]+137.732859911
AllCCS[M+H-H2O]+133.332859911
AllCCS[M+NH4]+141.732859911
AllCCS[M+Na]+142.932859911
AllCCS[M-H]-138.732859911
AllCCS[M+Na-2H]-139.832859911
AllCCS[M+HCOO]-141.132859911

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
SebacilO=C1CCCCCCCCC1=O2123.3Standard polar33892256
SebacilO=C1CCCCCCCCC1=O1416.5Standard non polar33892256
SebacilO=C1CCCCCCCCC1=O1502.9Semi standard non polar33892256

Derivatized

Derivative Name / StructureSMILESKovats RI ValueColumn TypeReference
Sebacil,1TMS,isomer #1C[Si](C)(C)OC1=CCCCCCCCC1=O1673.5Semi standard non polar33892256
Sebacil,1TMS,isomer #1C[Si](C)(C)OC1=CCCCCCCCC1=O1546.6Standard non polar33892256
Sebacil,1TMS,isomer #1C[Si](C)(C)OC1=CCCCCCCCC1=O2102.6Standard polar33892256
Sebacil,2TMS,isomer #1C[Si](C)(C)OC1=CCCCCCCC=C1O[Si](C)(C)C1757.8Semi standard non polar33892256
Sebacil,2TMS,isomer #1C[Si](C)(C)OC1=CCCCCCCC=C1O[Si](C)(C)C1722.6Standard non polar33892256
Sebacil,2TMS,isomer #1C[Si](C)(C)OC1=CCCCCCCC=C1O[Si](C)(C)C2311.0Standard polar33892256
Sebacil,1TBDMS,isomer #1CC(C)(C)[Si](C)(C)OC1=CCCCCCCCC1=O1882.2Semi standard non polar33892256
Sebacil,1TBDMS,isomer #1CC(C)(C)[Si](C)(C)OC1=CCCCCCCCC1=O1702.4Standard non polar33892256
Sebacil,1TBDMS,isomer #1CC(C)(C)[Si](C)(C)OC1=CCCCCCCCC1=O2319.3Standard polar33892256
Sebacil,2TBDMS,isomer #1CC(C)(C)[Si](C)(C)OC1=CCCCCCCC=C1O[Si](C)(C)C(C)(C)C2218.1Semi standard non polar33892256
Sebacil,2TBDMS,isomer #1CC(C)(C)[Si](C)(C)OC1=CCCCCCCC=C1O[Si](C)(C)C(C)(C)C1974.5Standard non polar33892256
Sebacil,2TBDMS,isomer #1CC(C)(C)[Si](C)(C)OC1=CCCCCCCC=C1O[Si](C)(C)C(C)(C)C2580.3Standard polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted GC-MSPredicted GC-MS Spectrum - Sebacil GC-MS (Non-derivatized) - 70eV, Positivesplash10-014i-0900000000-a4b2e609ffe422fd41682021-09-23Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Sebacil 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 - Sebacil 10V, Positive-QTOFsplash10-014i-0900000000-f9b2951dd69b378c60312021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Sebacil 20V, Positive-QTOFsplash10-014i-0900000000-bccaa6b294a0a1cca7c72021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Sebacil 40V, Positive-QTOFsplash10-001i-0900000000-931cad0ad7cbfb8f99162021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Sebacil 10V, Negative-QTOFsplash10-014i-0900000000-cb7592114e600c180aec2021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Sebacil 20V, Negative-QTOFsplash10-014i-0900000000-cb7592114e600c180aec2021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Sebacil 40V, Negative-QTOFsplash10-014i-0900000000-a3f3b8148b09fe443e622021-10-12Wishart 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 ID87436
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkPhoxim
METLIN IDNot Available
PubChem Compound96839
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 ]