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Showing metabocard for Trinitrosotrimethylenetriamine (HMDB0259249)

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Record Information
Version5.0
StatusDetected but not Quantified
Creation Date2021-09-11 21:45:05 UTC
Update Date2021-09-26 23:16:40 UTC
HMDB IDHMDB0259249
Secondary Accession NumbersNone
Metabolite Identification
Common NameTrinitrosotrimethylenetriamine
DescriptionTrinitrosotrimethylenetriamine, also known as TNX CPD, 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 very few articles have been published on Trinitrosotrimethylenetriamine. This compound has been identified in human blood as reported by (PMID: 31557052 ). Trinitrosotrimethylenetriamine is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically Trinitrosotrimethylenetriamine 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 HMDB0259249 (Trinitrosotrimethylenetriamine)

  Mrv1652309112123452D          

 12 12  0  0  0  0            999 V2000
    1.4289    0.8250    0.0000 C   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
    0.7145    2.0625    0.0000 N   0  0  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  0  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
    2.1434   -0.4125    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -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  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
  1  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  4  9  1  0  0  0  0
  9 10  2  0  0  0  0
  2 11  1  0  0  0  0
 11 12  2  0  0  0  0
M  END
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3D MOL for HMDB0259249 (Trinitrosotrimethylenetriamine)

HMDB0259249
     RDKit          3D
Trinitrosotrimethylenetriamine
 18 18  0  0  0  0  0  0  0  0999 V2000
   -1.6380    2.9825   -0.8069 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4866    2.6269   -0.4873 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2080    1.3231   -0.0637 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2850    0.4036    0.0860 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8817   -0.9631    0.2077 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9008   -1.9403    0.1978 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0757   -1.6424    0.5580 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4887   -1.4137    0.3395 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3445   -0.4071   -0.2633 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.2902   -0.7298   -1.2407 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.4567   -0.9774   -0.8200 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1619    0.9542    0.2072 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9218    0.6595    0.9732 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9981    0.4648   -0.7867 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7828   -1.5606    1.3984 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6403   -2.3658   -0.2321 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8808    1.6214   -0.3110 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3497    0.9643    1.2915 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  2  0
  5  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  2  0
  9 12  1  0
 12  3  1  0
  4 13  1  0
  4 14  1  0
  8 15  1  0
  8 16  1  0
 12 17  1  0
 12 18  1  0
M  END
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3D SDF for HMDB0259249 (Trinitrosotrimethylenetriamine)

  Mrv1652309112123452D          

 12 12  0  0  0  0            999 V2000
    1.4289    0.8250    0.0000 C   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
    0.7145    2.0625    0.0000 N   0  0  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  0  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
    2.1434   -0.4125    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -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  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
  1  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  4  9  1  0  0  0  0
  9 10  2  0  0  0  0
  2 11  1  0  0  0  0
 11 12  2  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0259249

> <DATABASE_NAME>
hmdb

> <SMILES>
O=NN1CN(CN(C1)N=O)N=O

> <INCHI_IDENTIFIER>
InChI=1S/C3H6N6O3/c10-4-7-1-8(5-11)3-9(2-7)6-12/h1-3H2

> <INCHI_KEY>
HFWOSHMLDRSIDN-UHFFFAOYSA-N

> <FORMULA>
C3H6N6O3

> <MOLECULAR_WEIGHT>
174.12

> <EXACT_MASS>
174.050138077

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
18

> <JCHEM_AVERAGE_POLARIZABILITY>
13.899939244372549

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

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

> <ALOGPS_LOGP>
-0.64

> <JCHEM_LOGP>
-0.06843053599999971

> <ALOGPS_LOGS>
-1.59

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
2.6316013360094717

> <JCHEM_POLAR_SURFACE_AREA>
98.00999999999999

> <JCHEM_REFRACTIVITY>
38.673

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.50e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
hexahydro-1,3,5-s-triazine

> <JCHEM_VEBER_RULE>
0

$$$$
Download

3D-SDF for HMDB0259249 (Trinitrosotrimethylenetriamine)

HMDB0259249
     RDKit          3D
Trinitrosotrimethylenetriamine
 18 18  0  0  0  0  0  0  0  0999 V2000
   -1.6380    2.9825   -0.8069 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4866    2.6269   -0.4873 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2080    1.3231   -0.0637 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2850    0.4036    0.0860 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8817   -0.9631    0.2077 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9008   -1.9403    0.1978 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0757   -1.6424    0.5580 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4887   -1.4137    0.3395 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3445   -0.4071   -0.2633 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.2902   -0.7298   -1.2407 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.4567   -0.9774   -0.8200 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1619    0.9542    0.2072 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9218    0.6595    0.9732 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9981    0.4648   -0.7867 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7828   -1.5606    1.3984 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6403   -2.3658   -0.2321 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8808    1.6214   -0.3110 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3497    0.9643    1.2915 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  2  0
  5  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  2  0
  9 12  1  0
 12  3  1  0
  4 13  1  0
  4 14  1  0
  8 15  1  0
  8 16  1  0
 12 17  1  0
 12 18  1  0
M  END
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PDB for HMDB0259249 (Trinitrosotrimethylenetriamine)

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       2.667   1.540   0.000  0.00  0.00           C+0
HETATM    2  N   UNK     0       2.667  -0.000   0.000  0.00  0.00           N+0
HETATM    3  C   UNK     0       1.334  -0.770   0.000  0.00  0.00           C+0
HETATM    4  N   UNK     0       0.000  -0.000   0.000  0.00  0.00           N+0
HETATM    5  C   UNK     0       0.000   1.540   0.000  0.00  0.00           C+0
HETATM    6  N   UNK     0       1.334   2.310   0.000  0.00  0.00           N+0
HETATM    7  N   UNK     0       1.334   3.850   0.000  0.00  0.00           N+0
HETATM    8  O   UNK     0       2.667   4.620   0.000  0.00  0.00           O+0
HETATM    9  N   UNK     0      -1.334  -0.770   0.000  0.00  0.00           N+0
HETATM   10  O   UNK     0      -1.334  -2.310   0.000  0.00  0.00           O+0
HETATM   11  N   UNK     0       4.001  -0.770   0.000  0.00  0.00           N+0
HETATM   12  O   UNK     0       4.001  -2.310   0.000  0.00  0.00           O+0
CONECT    1    2    6                                                       
CONECT    2    1    3   11                                                  
CONECT    3    2    4                                                       
CONECT    4    3    5    9                                                  
CONECT    5    4    6                                                       
CONECT    6    5    1    7                                                  
CONECT    7    6    8                                                       
CONECT    8    7                                                            
CONECT    9    4   10                                                       
CONECT   10    9                                                            
CONECT   11    2   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 HMDB0259249 (Trinitrosotrimethylenetriamine)

COMPND    HMDB0259249
HETATM    1  O1  UNL     1      -1.638   2.983  -0.807  1.00  0.00           O  
HETATM    2  N1  UNL     1      -0.487   2.627  -0.487  1.00  0.00           N  
HETATM    3  N2  UNL     1      -0.208   1.323  -0.064  1.00  0.00           N  
HETATM    4  C1  UNL     1      -1.285   0.404   0.086  1.00  0.00           C  
HETATM    5  N3  UNL     1      -0.882  -0.963   0.208  1.00  0.00           N  
HETATM    6  N4  UNL     1      -1.901  -1.940   0.198  1.00  0.00           N  
HETATM    7  O2  UNL     1      -3.076  -1.642   0.558  1.00  0.00           O  
HETATM    8  C2  UNL     1       0.489  -1.414   0.339  1.00  0.00           C  
HETATM    9  N5  UNL     1       1.344  -0.407  -0.263  1.00  0.00           N  
HETATM   10  N6  UNL     1       2.290  -0.730  -1.241  1.00  0.00           N  
HETATM   11  O3  UNL     1       3.457  -0.977  -0.820  1.00  0.00           O  
HETATM   12  C3  UNL     1       1.162   0.954   0.207  1.00  0.00           C  
HETATM   13  H1  UNL     1      -1.922   0.659   0.973  1.00  0.00           H  
HETATM   14  H2  UNL     1      -1.998   0.465  -0.787  1.00  0.00           H  
HETATM   15  H3  UNL     1       0.783  -1.561   1.398  1.00  0.00           H  
HETATM   16  H4  UNL     1       0.640  -2.366  -0.232  1.00  0.00           H  
HETATM   17  H5  UNL     1       1.881   1.621  -0.311  1.00  0.00           H  
HETATM   18  H6  UNL     1       1.350   0.964   1.292  1.00  0.00           H  
CONECT    1    2    2
CONECT    2    3
CONECT    3    4   12
CONECT    4    5   13   14
CONECT    5    6    8
CONECT    6    7    7
CONECT    8    9   15   16
CONECT    9   10   12
CONECT   10   11   11
CONECT   12   17   18
END
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SMILES for HMDB0259249 (Trinitrosotrimethylenetriamine)

O=NN1CN(CN(C1)N=O)N=O
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INCHI for HMDB0259249 (Trinitrosotrimethylenetriamine)

InChI=1S/C3H6N6O3/c10-4-7-1-8(5-11)3-9(2-7)6-12/h1-3H2
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View in JSmolView NMR AssignmentsView Stereo Labels
Synonyms
ValueSource
Hexahydro-1,3,5-trinitroso-1,3,5-triazineChEBI
TNX CPDHMDB
TrinitrosotrimethylenetriamineChEBI
Chemical FormulaC3H6N6O3
Average Molecular Weight174.12
Monoisotopic Molecular Weight174.050138077
IUPAC Name1,3,5-trinitroso-1,3,5-triazinane
Traditional Namehexahydro-1,3,5-s-triazine
CAS Registry NumberNot Available
SMILES
O=NN1CN(CN(C1)N=O)N=O
InChI Identifier
InChI=1S/C3H6N6O3/c10-4-7-1-8(5-11)3-9(2-7)6-12/h1-3H2
InChI KeyHFWOSHMLDRSIDN-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 n-nitroso compound
  • Organic nitroso compound
  • Azacycle
  • 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 locationSource
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
Predicted Chromatographic Properties
Spectra
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 ID24566
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound26368
PDB IDNot Available
ChEBI ID24557
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 ]