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Showing metabocard for Nitrosoguanidine (HMDB0255661)

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Record Information
Version5.0
StatusDetected but not Quantified
Creation Date2021-09-11 15:28:03 UTC
Update Date2021-09-26 23:10:40 UTC
HMDB IDHMDB0255661
Secondary Accession NumbersNone
Metabolite Identification
Common NameNitrosoguanidine
DescriptionNitrosoguanidine belongs to the class of organic compounds known as nitrosimines. Nitrosimines are compounds containing the nitrosimine functional group, with the general structure O=NN=CR2. Based on a literature review a significant number of articles have been published on Nitrosoguanidine. This compound has been identified in human blood as reported by (PMID: 31557052 ). Nitrosoguanidine is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically Nitrosoguanidine 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 HMDB0255661 (Nitrosoguanidine)


  Mrv1652309112117282D          

  6  5  0  0  0  0            999 V2000
    0.8250    0.0000    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
   -0.4125   -0.7145    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2375   -0.7145    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2375    0.7145    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2375   -0.7145    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  1  5  1  0  0  0  0
  1  6  1  0  0  0  0
M  END
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3D MOL for HMDB0255661 (Nitrosoguanidine)

HMDB0255661
     RDKit          3D
Nitrosoguanidine
 10  9  0  0  0  0  0  0  0  0999 V2000
    1.2626   -0.1014    0.1719 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1220   -0.2490   -0.0396 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7330   -1.5100   -0.0060 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8118    0.8011   -0.2642 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2519    2.0751   -0.3076 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9582    3.0588   -0.0817 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6276   -0.0618    1.1429 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9119   -0.0330   -0.6408 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3145   -1.8540   -0.7959 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6107   -2.1259    0.8211 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  2  4  2  3
  4  5  1  0
  5  6  2  0
  1  7  1  0
  1  8  1  0
  3  9  1  0
  3 10  1  0
M  END
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3D SDF for HMDB0255661 (Nitrosoguanidine)


  Mrv1652309112117282D          

  6  5  0  0  0  0            999 V2000
    0.8250    0.0000    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
   -0.4125   -0.7145    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2375   -0.7145    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2375    0.7145    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2375   -0.7145    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  1  5  1  0  0  0  0
  1  6  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0255661

> <DATABASE_NAME>
hmdb

> <SMILES>
NC(N)=NN=O

> <INCHI_IDENTIFIER>
InChI=1S/CH4N4O/c2-1(3)4-5-6/h(H4,2,3,4,6)

> <INCHI_KEY>
WTLKTXIHIHFSGU-UHFFFAOYSA-N

> <FORMULA>
CH4N4O

> <MOLECULAR_WEIGHT>
88.07

> <EXACT_MASS>
88.038510765

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
10

> <JCHEM_AVERAGE_POLARIZABILITY>
7.083393370737881

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
N''-nitrosoguanidine

> <ALOGPS_LOGP>
-0.56

> <JCHEM_LOGP>
-1.078784013

> <ALOGPS_LOGS>
-1.11

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
2.1670471687131374

> <JCHEM_POLAR_SURFACE_AREA>
93.83

> <JCHEM_REFRACTIVITY>
20.601

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
6.84e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
nitrosoguanidine

> <JCHEM_VEBER_RULE>
0

$$$$
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3D-SDF for HMDB0255661 (Nitrosoguanidine)

HMDB0255661
     RDKit          3D
Nitrosoguanidine
 10  9  0  0  0  0  0  0  0  0999 V2000
    1.2626   -0.1014    0.1719 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1220   -0.2490   -0.0396 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7330   -1.5100   -0.0060 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8118    0.8011   -0.2642 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2519    2.0751   -0.3076 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9582    3.0588   -0.0817 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6276   -0.0618    1.1429 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9119   -0.0330   -0.6408 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3145   -1.8540   -0.7959 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6107   -2.1259    0.8211 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  2  4  2  3
  4  5  1  0
  5  6  2  0
  1  7  1  0
  1  8  1  0
  3  9  1  0
  3 10  1  0
M  END
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PDB for HMDB0255661 (Nitrosoguanidine)

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       1.540   0.000   0.000  0.00  0.00           C+0
HETATM    2  N   UNK     0       0.000   0.000   0.000  0.00  0.00           N+0
HETATM    3  N   UNK     0      -0.770  -1.334   0.000  0.00  0.00           N+0
HETATM    4  O   UNK     0      -2.310  -1.334   0.000  0.00  0.00           O+0
HETATM    5  N   UNK     0       2.310   1.334   0.000  0.00  0.00           N+0
HETATM    6  N   UNK     0       2.310  -1.334   0.000  0.00  0.00           N+0
CONECT    1    2    5    6                                                  
CONECT    2    1    3                                                       
CONECT    3    2    4                                                       
CONECT    4    3                                                            
CONECT    5    1                                                            
CONECT    6    1                                                            
MASTER        0    0    0    0    0    0    0    0    6    0   10    0
END
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3D PDB for HMDB0255661 (Nitrosoguanidine)

COMPND    HMDB0255661
HETATM    1  N1  UNL     1       1.263  -0.101   0.172  1.00  0.00           N  
HETATM    2  C1  UNL     1      -0.122  -0.249  -0.040  1.00  0.00           C  
HETATM    3  N2  UNL     1      -0.733  -1.510  -0.006  1.00  0.00           N  
HETATM    4  N3  UNL     1      -0.812   0.801  -0.264  1.00  0.00           N  
HETATM    5  N4  UNL     1      -0.252   2.075  -0.308  1.00  0.00           N  
HETATM    6  O1  UNL     1      -0.958   3.059  -0.082  1.00  0.00           O  
HETATM    7  H1  UNL     1       1.628  -0.062   1.143  1.00  0.00           H  
HETATM    8  H2  UNL     1       1.912  -0.033  -0.641  1.00  0.00           H  
HETATM    9  H3  UNL     1      -1.314  -1.854  -0.796  1.00  0.00           H  
HETATM   10  H4  UNL     1      -0.611  -2.126   0.821  1.00  0.00           H  
CONECT    1    2    7    8
CONECT    2    3    4    4
CONECT    3    9   10
CONECT    4    5
CONECT    5    6    6
END
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SMILES for HMDB0255661 (Nitrosoguanidine)

NC(N)=NN=O
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INCHI for HMDB0255661 (Nitrosoguanidine)

InChI=1S/CH4N4O/c2-1(3)4-5-6/h(H4,2,3,4,6)
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View in JSmolView Stereo Labels
Synonyms
ValueSource
NitrosoguanidinesHMDB
Chemical FormulaCH4N4O
Average Molecular Weight88.07
Monoisotopic Molecular Weight88.038510765
IUPAC NameN''-nitrosoguanidine
Traditional Namenitrosoguanidine
CAS Registry NumberNot Available
SMILES
NC(N)=NN=O
InChI Identifier
InChI=1S/CH4N4O/c2-1(3)4-5-6/h(H4,2,3,4,6)
InChI KeyWTLKTXIHIHFSGU-UHFFFAOYSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as nitrosimines. Nitrosimines are compounds containing the nitrosimine functional group, with the general structure O=NN=CR2.
KingdomOrganic compounds
Super ClassOrganic nitrogen compounds
ClassOrganonitrogen compounds
Sub ClassOrganic nitroso compounds
Direct ParentNitrosimines
Alternative Parents
Substituents
  • Nitrosimine
  • Guanidine
  • Organic oxygen compound
  • Organopnictogen compound
  • Organic oxide
  • Hydrocarbon derivative
  • Aliphatic acyclic compound
Molecular FrameworkAliphatic acyclic compounds
External DescriptorsNot Available
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
PropertyValueSource
logP-0.56ALOGPS
logP-1.1ChemAxon
logS-1.1ALOGPS
pKa (Strongest Basic)2.17ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count4ChemAxon
Hydrogen Donor Count2ChemAxon
Polar Surface Area93.83 ŲChemAxon
Rotatable Bond Count1ChemAxon
Refractivity20.6 m³·mol⁻¹ChemAxon
Polarizability7.08 ųChemAxon
Number of Rings0ChemAxon
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]+117.68230932474
DeepCCS[M-H]-115.78730932474
DeepCCS[M-2H]-150.95830932474
DeepCCS[M+Na]+125.3830932474
AllCCS[M+H]+126.432859911
AllCCS[M+H-H2O]+122.132859911
AllCCS[M+NH4]+130.432859911
AllCCS[M+Na]+131.532859911
AllCCS[M-H]-123.032859911
AllCCS[M+Na-2H]-127.732859911
AllCCS[M+HCOO]-133.032859911

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
NitrosoguanidineNC(N)=NN=O2126.7Standard polar33892256
NitrosoguanidineNC(N)=NN=O978.0Standard non polar33892256
NitrosoguanidineNC(N)=NN=O1587.2Semi standard non polar33892256

Derivatized

Derivative Name / StructureSMILESKovats RI ValueColumn TypeReference
Nitrosoguanidine,1TMS,isomer #1C[Si](C)(C)NC(N)=NN=O1520.2Semi standard non polar33892256
Nitrosoguanidine,1TMS,isomer #1C[Si](C)(C)NC(N)=NN=O1301.3Standard non polar33892256
Nitrosoguanidine,1TMS,isomer #1C[Si](C)(C)NC(N)=NN=O2636.6Standard polar33892256
Nitrosoguanidine,2TMS,isomer #1C[Si](C)(C)NC(=NN=O)N[Si](C)(C)C1550.9Semi standard non polar33892256
Nitrosoguanidine,2TMS,isomer #1C[Si](C)(C)NC(=NN=O)N[Si](C)(C)C1323.8Standard non polar33892256
Nitrosoguanidine,2TMS,isomer #1C[Si](C)(C)NC(=NN=O)N[Si](C)(C)C2907.2Standard polar33892256
Nitrosoguanidine,2TMS,isomer #2C[Si](C)(C)N(C(N)=NN=O)[Si](C)(C)C1500.0Semi standard non polar33892256
Nitrosoguanidine,2TMS,isomer #2C[Si](C)(C)N(C(N)=NN=O)[Si](C)(C)C1403.1Standard non polar33892256
Nitrosoguanidine,2TMS,isomer #2C[Si](C)(C)N(C(N)=NN=O)[Si](C)(C)C2781.2Standard polar33892256
Nitrosoguanidine,3TMS,isomer #1C[Si](C)(C)NC(=NN=O)N([Si](C)(C)C)[Si](C)(C)C1498.8Semi standard non polar33892256
Nitrosoguanidine,3TMS,isomer #1C[Si](C)(C)NC(=NN=O)N([Si](C)(C)C)[Si](C)(C)C1385.0Standard non polar33892256
Nitrosoguanidine,3TMS,isomer #1C[Si](C)(C)NC(=NN=O)N([Si](C)(C)C)[Si](C)(C)C2704.8Standard polar33892256
Nitrosoguanidine,4TMS,isomer #1C[Si](C)(C)N(C(=NN=O)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C1563.6Semi standard non polar33892256
Nitrosoguanidine,4TMS,isomer #1C[Si](C)(C)N(C(=NN=O)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C1570.8Standard non polar33892256
Nitrosoguanidine,4TMS,isomer #1C[Si](C)(C)N(C(=NN=O)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C2091.6Standard polar33892256
Nitrosoguanidine,1TBDMS,isomer #1CC(C)(C)[Si](C)(C)NC(N)=NN=O1709.4Semi standard non polar33892256
Nitrosoguanidine,1TBDMS,isomer #1CC(C)(C)[Si](C)(C)NC(N)=NN=O1501.0Standard non polar33892256
Nitrosoguanidine,1TBDMS,isomer #1CC(C)(C)[Si](C)(C)NC(N)=NN=O2904.1Standard polar33892256
Nitrosoguanidine,2TBDMS,isomer #1CC(C)(C)[Si](C)(C)NC(=NN=O)N[Si](C)(C)C(C)(C)C1982.7Semi standard non polar33892256
Nitrosoguanidine,2TBDMS,isomer #1CC(C)(C)[Si](C)(C)NC(=NN=O)N[Si](C)(C)C(C)(C)C1604.6Standard non polar33892256
Nitrosoguanidine,2TBDMS,isomer #1CC(C)(C)[Si](C)(C)NC(=NN=O)N[Si](C)(C)C(C)(C)C2963.3Standard polar33892256
Nitrosoguanidine,2TBDMS,isomer #2CC(C)(C)[Si](C)(C)N(C(N)=NN=O)[Si](C)(C)C(C)(C)C1869.6Semi standard non polar33892256
Nitrosoguanidine,2TBDMS,isomer #2CC(C)(C)[Si](C)(C)N(C(N)=NN=O)[Si](C)(C)C(C)(C)C1752.1Standard non polar33892256
Nitrosoguanidine,2TBDMS,isomer #2CC(C)(C)[Si](C)(C)N(C(N)=NN=O)[Si](C)(C)C(C)(C)C2959.8Standard polar33892256
Nitrosoguanidine,3TBDMS,isomer #1CC(C)(C)[Si](C)(C)NC(=NN=O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C2043.5Semi standard non polar33892256
Nitrosoguanidine,3TBDMS,isomer #1CC(C)(C)[Si](C)(C)NC(=NN=O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C1933.3Standard non polar33892256
Nitrosoguanidine,3TBDMS,isomer #1CC(C)(C)[Si](C)(C)NC(=NN=O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C2891.6Standard polar33892256
Nitrosoguanidine,4TBDMS,isomer #1CC(C)(C)[Si](C)(C)N(C(=NN=O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C2303.9Semi standard non polar33892256
Nitrosoguanidine,4TBDMS,isomer #1CC(C)(C)[Si](C)(C)N(C(=NN=O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C2286.0Standard non polar33892256
Nitrosoguanidine,4TBDMS,isomer #1CC(C)(C)[Si](C)(C)N(C(=NN=O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C2312.4Standard polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted GC-MSPredicted GC-MS Spectrum - Nitrosoguanidine GC-MS (Non-derivatized) - 70eV, Positivesplash10-000f-9000000000-6cb4d982eb35171326802021-09-23Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Nitrosoguanidine GC-MS (Non-derivatized) - 70eV, PositiveNot Available2021-10-12Wishart 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 ID12139
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound12660
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 ]