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Showing metabocard for Cyclonite (HMDB0253161)

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Record Information
Version5.0
StatusDetected but not Quantified
Creation Date2021-09-11 11:22:39 UTC
Update Date2021-09-26 23:06:12 UTC
HMDB IDHMDB0253161
Secondary Accession NumbersNone
Metabolite Identification
Common NameCyclonite
DescriptionCyclotrimethylenetrinitramine, also known as 1,3,5-trinitrohexahydro-S-triazine or cyclonite, belongs to the class of organic compounds known as 1,3,5-triazinanes. These are triazinanes having three nitrogen ring atoms at the 1-, 3-, and 5- positions. Based on a literature review a significant number of articles have been published on Cyclotrimethylenetrinitramine. This compound has been identified in human blood as reported by (PMID: 31557052 ). Cyclonite is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically Cyclonite 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 HMDB0253161 (Cyclonite)


  Mrv0541 02241204162D          

 15 15  0  0  0  0            999 V2000
    2.1434   -1.2375    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    2.1434   -0.4125    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    2.8579    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    1.2375    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    2.0625    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    0.0000    2.4750    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    1.4289    2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -0.4125    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
   -1.4289    0.0000    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   -0.7145   -1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  2  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
  8  9  1  0  0  0  0
  4  9  1  0  0  0  0
  8 10  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  2  0  0  0  0
  6 13  1  0  0  0  0
 13 14  1  0  0  0  0
 13 15  2  0  0  0  0
M  CHG  6   1  -1   2   1  10   1  11  -1  13   1  14  -1
M  END
Download

3D MOL for HMDB0253161 (Cyclonite)

HMDB0253161
     RDKit          3D
Cyclonite
 21 21  0  0  0  0  0  0  0  0999 V2000
    2.3054   -0.8349    1.9367 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4128   -0.4089    0.7696 N   0  0  0  0  0  4  0  0  0  0  0  0
    3.6831   -0.1327    0.3234 O   0  0  0  0  0  1  0  0  0  0  0  0
    1.3447   -0.2057   -0.0766 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.9344    1.1525   -0.4158 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4718    1.2540   -0.0944 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0092    2.2527    0.7085 N   0  0  0  0  0  4  0  0  0  0  0  0
   -1.3915    3.2998    0.1631 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1422    2.1499    2.0675 O   0  0  0  0  0  1  0  0  0  0  0  0
   -1.3697    0.2598   -0.6395 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8276   -1.0411   -0.2815 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5822   -1.9944    0.3907 N   0  0  0  0  0  4  0  0  0  0  0  0
   -2.4531   -1.6729    1.2163 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3734   -3.3190    0.1492 O   0  0  0  0  0  1  0  0  0  0  0  0
    0.5683   -1.2777   -0.6782 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5474    1.8843    0.1471 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0329    1.2706   -1.5147 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3477    0.4030   -1.7524 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3915    0.3534   -0.2269 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6152   -1.1182   -1.7861 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9156   -2.2744   -0.4061 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  2  0
  7  9  1  0
  6 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  2  0
 12 14  1  0
 11 15  1  0
 15  4  1  0
  5 16  1  0
  5 17  1  0
 10 18  1  0
 10 19  1  0
 15 20  1  0
 15 21  1  0
M  CHG  6   2   1   3  -1   7   1   9  -1  12   1  14  -1
M  END
Download

3D SDF for HMDB0253161 (Cyclonite)


  Mrv0541 02241204162D          

 15 15  0  0  0  0            999 V2000
    2.1434   -1.2375    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    2.1434   -0.4125    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    2.8579    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    1.2375    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    2.0625    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    0.0000    2.4750    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    1.4289    2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -0.4125    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
   -1.4289    0.0000    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   -0.7145   -1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  2  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
  8  9  1  0  0  0  0
  4  9  1  0  0  0  0
  8 10  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  2  0  0  0  0
  6 13  1  0  0  0  0
 13 14  1  0  0  0  0
 13 15  2  0  0  0  0
M  CHG  6   1  -1   2   1  10   1  11  -1  13   1  14  -1
M  END
> <DATABASE_ID>
HMDB0253161

> <DATABASE_NAME>
hmdb

> <SMILES>
[O-][N+](=O)N1CN(CN(C1)[N+]([O-])=O)[N+]([O-])=O

> <INCHI_IDENTIFIER>
InChI=1S/C3H6N6O6/c10-7(11)4-1-5(8(12)13)3-6(2-4)9(14)15/h1-3H2

> <INCHI_KEY>
XTFIVUDBNACUBN-UHFFFAOYSA-N

> <FORMULA>
C3H6N6O6

> <MOLECULAR_WEIGHT>
222.1163

> <EXACT_MASS>
222.034881954

> <JCHEM_ACCEPTOR_COUNT>
9

> <JCHEM_AVERAGE_POLARIZABILITY>
16.07982954203521

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
1,3,5-trinitro-1,3,5-triazinane

> <ALOGPS_LOGP>
1.07

> <JCHEM_LOGP>
-0.4816021589999989

> <ALOGPS_LOGS>
-2.22

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_POLAR_SURFACE_AREA>
147.17999999999998

> <JCHEM_REFRACTIVITY>
43.926899999999996

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.34e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
cyclotrimethylenetrinitramine

> <JCHEM_VEBER_RULE>
0

$$$$
Download

3D-SDF for HMDB0253161 (Cyclonite)

HMDB0253161
     RDKit          3D
Cyclonite
 21 21  0  0  0  0  0  0  0  0999 V2000
    2.3054   -0.8349    1.9367 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4128   -0.4089    0.7696 N   0  0  0  0  0  4  0  0  0  0  0  0
    3.6831   -0.1327    0.3234 O   0  0  0  0  0  1  0  0  0  0  0  0
    1.3447   -0.2057   -0.0766 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.9344    1.1525   -0.4158 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4718    1.2540   -0.0944 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0092    2.2527    0.7085 N   0  0  0  0  0  4  0  0  0  0  0  0
   -1.3915    3.2998    0.1631 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1422    2.1499    2.0675 O   0  0  0  0  0  1  0  0  0  0  0  0
   -1.3697    0.2598   -0.6395 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8276   -1.0411   -0.2815 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5822   -1.9944    0.3907 N   0  0  0  0  0  4  0  0  0  0  0  0
   -2.4531   -1.6729    1.2163 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3734   -3.3190    0.1492 O   0  0  0  0  0  1  0  0  0  0  0  0
    0.5683   -1.2777   -0.6782 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5474    1.8843    0.1471 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0329    1.2706   -1.5147 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3477    0.4030   -1.7524 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3915    0.3534   -0.2269 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6152   -1.1182   -1.7861 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9156   -2.2744   -0.4061 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  2  0
  7  9  1  0
  6 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  2  0
 12 14  1  0
 11 15  1  0
 15  4  1  0
  5 16  1  0
  5 17  1  0
 10 18  1  0
 10 19  1  0
 15 20  1  0
 15 21  1  0
M  CHG  6   2   1   3  -1   7   1   9  -1  12   1  14  -1
M  END
Download

PDB for HMDB0253161 (Cyclonite)

HEADER    PROTEIN                                 24-FEB-12   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   24-FEB-12         0                                  
HETATM    1  O   UNK     0       4.001  -2.310   0.000  0.00  0.00           O-1
HETATM    2  N   UNK     0       4.001  -0.770   0.000  0.00  0.00           N+1
HETATM    3  O   UNK     0       5.335   0.000   0.000  0.00  0.00           O+0
HETATM    4  N   UNK     0       2.667   0.000   0.000  0.00  0.00           N+0
HETATM    5  C   UNK     0       1.334  -0.770   0.000  0.00  0.00           C+0
HETATM    6  N   UNK     0       0.000   0.000   0.000  0.00  0.00           N+0
HETATM    7  C   UNK     0       0.000   1.540   0.000  0.00  0.00           C+0
HETATM    8  N   UNK     0       1.334   2.310   0.000  0.00  0.00           N+0
HETATM    9  C   UNK     0       2.667   1.540   0.000  0.00  0.00           C+0
HETATM   10  N   UNK     0       1.334   3.850   0.000  0.00  0.00           N+1
HETATM   11  O   UNK     0       0.000   4.620   0.000  0.00  0.00           O-1
HETATM   12  O   UNK     0       2.667   4.620   0.000  0.00  0.00           O+0
HETATM   13  N   UNK     0      -1.334  -0.770   0.000  0.00  0.00           N+1
HETATM   14  O   UNK     0      -2.667   0.000   0.000  0.00  0.00           O-1
HETATM   15  O   UNK     0      -1.334  -2.310   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3    4                                                  
CONECT    3    2                                                            
CONECT    4    2    5    9                                                  
CONECT    5    4    6                                                       
CONECT    6    5    7   13                                                  
CONECT    7    6    8                                                       
CONECT    8    7    9   10                                                  
CONECT    9    8    4                                                       
CONECT   10    8   11   12                                                  
CONECT   11   10                                                            
CONECT   12   10                                                            
CONECT   13    6   14   15                                                  
CONECT   14   13                                                            
CONECT   15   13                                                            
MASTER        0    0    0    0    0    0    0    0   15    0   30    0
END
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3D PDB for HMDB0253161 (Cyclonite)

COMPND    HMDB0253161
HETATM    1  O1  UNL     1       2.305  -0.835   1.937  1.00  0.00           O  
HETATM    2  N1  UNL     1       2.413  -0.409   0.770  1.00  0.00           N1+
HETATM    3  O2  UNL     1       3.683  -0.133   0.323  1.00  0.00           O1-
HETATM    4  N2  UNL     1       1.345  -0.206  -0.077  1.00  0.00           N  
HETATM    5  C1  UNL     1       0.934   1.152  -0.416  1.00  0.00           C  
HETATM    6  N3  UNL     1      -0.472   1.254  -0.094  1.00  0.00           N  
HETATM    7  N4  UNL     1      -1.009   2.253   0.709  1.00  0.00           N1+
HETATM    8  O3  UNL     1      -1.391   3.300   0.163  1.00  0.00           O  
HETATM    9  O4  UNL     1      -1.142   2.150   2.068  1.00  0.00           O1-
HETATM   10  C2  UNL     1      -1.370   0.260  -0.639  1.00  0.00           C  
HETATM   11  N5  UNL     1      -0.828  -1.041  -0.282  1.00  0.00           N  
HETATM   12  N6  UNL     1      -1.582  -1.994   0.391  1.00  0.00           N1+
HETATM   13  O5  UNL     1      -2.453  -1.673   1.216  1.00  0.00           O  
HETATM   14  O6  UNL     1      -1.373  -3.319   0.149  1.00  0.00           O1-
HETATM   15  C3  UNL     1       0.568  -1.278  -0.678  1.00  0.00           C  
HETATM   16  H1  UNL     1       1.547   1.884   0.147  1.00  0.00           H  
HETATM   17  H2  UNL     1       1.033   1.271  -1.515  1.00  0.00           H  
HETATM   18  H3  UNL     1      -1.348   0.403  -1.752  1.00  0.00           H  
HETATM   19  H4  UNL     1      -2.391   0.353  -0.227  1.00  0.00           H  
HETATM   20  H5  UNL     1       0.615  -1.118  -1.786  1.00  0.00           H  
HETATM   21  H6  UNL     1       0.916  -2.274  -0.406  1.00  0.00           H  
CONECT    1    2    2
CONECT    2    3    4
CONECT    4    5   15
CONECT    5    6   16   17
CONECT    6    7   10
CONECT    7    8    8    9
CONECT   10   11   18   19
CONECT   11   12   15
CONECT   12   13   13   14
CONECT   15   20   21
END
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SMILES for HMDB0253161 (Cyclonite)

[O-][N+](=O)N1CN(CN(C1)[N+]([O-])=O)[N+]([O-])=O
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INCHI for HMDB0253161 (Cyclonite)

InChI=1S/C3H6N6O6/c10-7(11)4-1-5(8(12)13)3-6(2-4)9(14)15/h1-3H2
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View in JSmolView Stereo Labels
Synonyms
ValueSource
1,3,5-Trinitro-1,3,5-triazacyclohexaneChEBI
1,3,5-Trinitrohexahydro-1,3,5-triazineChEBI
1,3,5-Trinitrohexahydro-S-triazineChEBI
CycloniteChEBI
Hexahydro-1,3,5-trinitro-1,3,5-triazineChEBI
HexogenChEBI
RDXChEBI
Sym-trimethylene trinitramineChEBI
TrimethyleentrinitramineChEBI
TrinitrotrimethylenetriamineChEBI
Cyclotrimethylene trinitramineMeSH
hexahydro-1,3,5-trinitro-S-TriazineMeSH
1,3,5-trinitro-1,3,5-TriazineMeSH
Chemical FormulaC3H6N6O6
Average Molecular Weight222.1163
Monoisotopic Molecular Weight222.034881954
IUPAC Name1,3,5-trinitro-1,3,5-triazinane
Traditional Namecyclotrimethylenetrinitramine
CAS Registry NumberNot Available
SMILES
[O-][N+](=O)N1CN(CN(C1)[N+]([O-])=O)[N+]([O-])=O
InChI Identifier
InChI=1S/C3H6N6O6/c10-7(11)4-1-5(8(12)13)3-6(2-4)9(14)15/h1-3H2
InChI KeyXTFIVUDBNACUBN-UHFFFAOYSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as 1,3,5-triazinanes. These are triazinanes having three nitrogen ring atoms at the 1-, 3-, and 5- positions.
KingdomOrganic compounds
Super ClassOrganoheterocyclic compounds
ClassTriazinanes
Sub Class1,3,5-triazinanes
Direct Parent1,3,5-triazinanes
Alternative Parents
Substituents
  • 1,3,5-triazinane
  • Organic nitro compound
  • Azacycle
  • Organic 1,3-dipolar compound
  • Allyl-type 1,3-dipolar organic compound
  • Organic nitrogen compound
  • Organic oxygen compound
  • Organopnictogen compound
  • Organic oxide
  • Hydrocarbon derivative
  • Organonitrogen compound
  • Aliphatic heteromonocyclic compound
Molecular FrameworkAliphatic heteromonocyclic 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
logP1.07ALOGPS
logP-0.48ChemAxon
logS-2.2ALOGPS
Physiological Charge0ChemAxon
Hydrogen Acceptor Count9ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area147.18 ŲChemAxon
Rotatable Bond Count3ChemAxon
Refractivity43.93 m³·mol⁻¹ChemAxon
Polarizability16.08 ųChemAxon
Number of Rings1ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Predicted Chromatographic Properties

Predicted Collision Cross Sections

PredictorAdduct TypeCCS Value (Å2)Reference
DeepCCS[M+H]+132.75230932474
DeepCCS[M-H]-130.35730932474
DeepCCS[M-2H]-165.01230932474
DeepCCS[M+Na]+140.30230932474
AllCCS[M+H]+145.432859911
AllCCS[M+H-H2O]+141.732859911
AllCCS[M+NH4]+148.932859911
AllCCS[M+Na]+149.932859911
AllCCS[M-H]-137.332859911
AllCCS[M+Na-2H]-137.732859911
AllCCS[M+HCOO]-138.332859911

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
Cyclonite[O-][N+](=O)N1CN(CN(C1)[N+]([O-])=O)[N+]([O-])=O3079.4Standard polar33892256
Cyclonite[O-][N+](=O)N1CN(CN(C1)[N+]([O-])=O)[N+]([O-])=O1916.4Standard non polar33892256
Cyclonite[O-][N+](=O)N1CN(CN(C1)[N+]([O-])=O)[N+]([O-])=O1766.4Semi standard non polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted GC-MSPredicted GC-MS Spectrum - Cyclonite GC-MS (Non-derivatized) - 70eV, Positivesplash10-00di-0090000000-3bfc43492d47aef742b12021-09-24Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Cyclonite GC-MS (Non-derivatized) - 70eV, PositiveNot Available2021-10-12Wishart LabView Spectrum
MSMass Spectrum (Electron Ionization)splash10-000w-9100000000-9703866ef7f20ad53fe82014-09-20Not AvailableView Spectrum

MS/MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Cyclonite 10V, Positive-QTOFsplash10-00di-0090000000-16bf5c8406814589961e2016-06-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Cyclonite 20V, Positive-QTOFsplash10-00di-0290000000-528c091277c138ba31b52016-06-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Cyclonite 40V, Positive-QTOFsplash10-06wc-9310000000-ade9f5f10d78c1e4713f2016-06-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Cyclonite 10V, Negative-QTOFsplash10-00di-2090000000-49d83bfe928d03d90e572016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Cyclonite 20V, Negative-QTOFsplash10-05di-9440000000-0c5e5b1c7f10344e7e2d2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Cyclonite 40V, Negative-QTOFsplash10-000i-3910000000-98930ca4c173df4a75cf2016-08-03Wishart 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 ID8177
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkRDX
METLIN IDNot Available
PubChem CompoundNot Available
PDB IDNot Available
ChEBI ID24556
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 ]