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Showing metabocard for trans-Nicotine-1'-oxide (HMDB0341404)

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Record Information
Version5.0
StatusDetected but not Quantified
Creation Date2022-09-09 20:58:07 UTC
Update Date2022-09-22 18:34:54 UTC
HMDB IDHMDB0341404
Secondary Accession NumbersNone
Metabolite Identification
Common Nametrans-Nicotine-1'-oxide
Descriptiontrans-Nicotine-1'-oxide, also known as trans-nox, belongs to the class of organic compounds known as pyrrolidinylpyridines. Pyrrolidinylpyridines are compounds containing a pyrrolidinylpyridine ring system, which consists of a pyrrolidine ring linked to a pyridine ring. Based on a literature review a small amount of articles have been published on trans-Nicotine-1'-oxide.
Structure
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MOLSDFPDBSMILESInChI

MOL for HMDB0341404 (trans-Nicotine-1'-oxide)


  Mrv1652309092223362D          

 14 15  0  0  1  0            999 V2000
   -0.6078    4.3527    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6078    3.5277    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3222    3.1152    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3222    2.2902    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.6548    1.8053    0.0000 N   0  3  2  0  0  0  0  0  0  0  0  0
   -0.9097    1.0206    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7347    1.0206    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9897    1.8053    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0964    2.4125    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    0.1539    1.6422    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0573    2.6647    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0367    3.5277    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0367    4.3527    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3222    4.7652    0.0000 C   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
  4  3  1  1  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
  4  8  1  0  0  0  0
  5  9  1  1  0  0  0
  5 10  1  6  0  0  0
  4 11  1  6  0  0  0
  3 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
  1 14  1  0  0  0  0
M  CHG  2   5   1   9  -1
M  END
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3D MOL for HMDB0341404 (trans-Nicotine-1'-oxide)

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3D SDF for HMDB0341404 (trans-Nicotine-1'-oxide)

  Mrv1652309092223362D          

 14 15  0  0  1  0            999 V2000
   -0.6078    4.3527    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6078    3.5277    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3222    3.1152    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3222    2.2902    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.6548    1.8053    0.0000 N   0  3  2  0  0  0  0  0  0  0  0  0
   -0.9097    1.0206    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7347    1.0206    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9897    1.8053    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0964    2.4125    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    0.1539    1.6422    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0573    2.6647    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0367    3.5277    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0367    4.3527    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3222    4.7652    0.0000 C   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
  4  3  1  1  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
  4  8  1  0  0  0  0
  5  9  1  1  0  0  0
  5 10  1  6  0  0  0
  4 11  1  6  0  0  0
  3 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
  1 14  1  0  0  0  0
M  CHG  2   5   1   9  -1
M  END
> <DATABASE_ID>
HMDB0341404

> <DATABASE_NAME>
hmdb

> <SMILES>
[H][C@]1(CCC[N@+]1(C)[O-])C1=CN=CC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C10H14N2O/c1-12(13)7-3-5-10(12)9-4-2-6-11-8-9/h2,4,6,8,10H,3,5,7H2,1H3/t10-,12-/m0/s1

> <INCHI_KEY>
RWFBQHICRCUQJJ-JQWIXIFHSA-N

> <FORMULA>
C10H14N2O

> <MOLECULAR_WEIGHT>
178.235

> <EXACT_MASS>
178.110613079

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
27

> <JCHEM_AVERAGE_POLARIZABILITY>
19.207632453881747

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(1S,2S)-1-methyl-2-(pyridin-3-yl)pyrrolidin-1-ium-1-olate

> <JCHEM_LOGP>
0.038159509333333175

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
4.5068280116564425

> <JCHEM_POLAR_SURFACE_AREA>
35.95

> <JCHEM_REFRACTIVITY>
51.69990000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <JCHEM_TRADITIONAL_IUPAC>
(1S,2S)-1-methyl-2-(pyridin-3-yl)pyrrolidin-1-ium-1-olate

> <JCHEM_VEBER_RULE>
1

$$$$

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3D-SDF for HMDB0341404 (trans-Nicotine-1'-oxide)
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PDB for HMDB0341404 (trans-Nicotine-1'-oxide)
HEADER    PROTEIN                                 09-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   09-SEP-22         0                                  
HETATM    1  C   UNK     0      -1.134   8.125   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -1.134   6.585   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -2.468   5.815   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -2.468   4.275   0.000  0.00  0.00           C+0
HETATM    5  N   UNK     0      -1.222   3.370   0.000  0.00  0.00           N+1
HETATM    6  C   UNK     0      -1.698   1.905   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -3.238   1.905   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -3.714   3.370   0.000  0.00  0.00           C+0
HETATM    9  O   UNK     0      -0.180   4.503   0.000  0.00  0.00           O-1
HETATM   10  C   UNK     0       0.287   3.065   0.000  0.00  0.00           C+0
HETATM   11  H   UNK     0      -3.840   4.974   0.000  0.00  0.00           H+0
HETATM   12  C   UNK     0      -3.802   6.585   0.000  0.00  0.00           C+0
HETATM   13  N   UNK     0      -3.802   8.125   0.000  0.00  0.00           N+0
HETATM   14  C   UNK     0      -2.468   8.895   0.000  0.00  0.00           C+0
CONECT    1    2   14                                                       
CONECT    2    1    3                                                       
CONECT    3    2    4   12                                                  
CONECT    4    3    5    8   11                                             
CONECT    5    4    6    9   10                                             
CONECT    6    5    7                                                       
CONECT    7    6    8                                                       
CONECT    8    7    4                                                       
CONECT    9    5                                                            
CONECT   10    5                                                            
CONECT   11    4                                                            
CONECT   12    3   13                                                       
CONECT   13   12   14                                                       
CONECT   14   13    1                                                       
MASTER        0    0    0    0    0    0    0    0   14    0   30    0
END

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3D PDB for HMDB0341404 (trans-Nicotine-1'-oxide)
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SMILES for HMDB0341404 (trans-Nicotine-1'-oxide)
[H][C@]1(CCC[N@+]1(C)[O-])C1=CN=CC=C1
Download
INCHI for HMDB0341404 (trans-Nicotine-1'-oxide)
InChI=1S/C10H14N2O/c1-12(13)7-3-5-10(12)9-4-2-6-11-8-9/h2,4,6,8,10H,3,5,7H2,1H3/t10-,12-/m0/s1
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View in JSmolView Stereo Labels
Synonyms
ValueSource
trans-(S)-(-)-Nicotine N(1')-oxideChEBI
trans-NOXChEBI
Chemical FormulaC10H14N2O
Average Molecular Weight178.235
Monoisotopic Molecular Weight178.110613079
IUPAC Name(1S,2S)-1-methyl-2-(pyridin-3-yl)pyrrolidin-1-ium-1-olate
Traditional Name(1S,2S)-1-methyl-2-(pyridin-3-yl)pyrrolidin-1-ium-1-olate
CAS Registry NumberNot Available
SMILES
[H][C@]1(CCC[N@+]1(C)[O-])C1=CN=CC=C1
InChI Identifier
InChI=1S/C10H14N2O/c1-12(13)7-3-5-10(12)9-4-2-6-11-8-9/h2,4,6,8,10H,3,5,7H2,1H3/t10-,12-/m0/s1
InChI KeyRWFBQHICRCUQJJ-JQWIXIFHSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as pyrrolidinylpyridines. Pyrrolidinylpyridines are compounds containing a pyrrolidinylpyridine ring system, which consists of a pyrrolidine ring linked to a pyridine ring.
KingdomOrganic compounds  
Super ClassOrganoheterocyclic compounds  
ClassPyridines and derivatives  
Sub ClassPyrrolidinylpyridines  
Direct ParentPyrrolidinylpyridines  
Alternative Parents
Substituents
  • Pyrrolidinylpyridine
    • 

  • Alkaloid or derivatives
    • 

  • N-alkylpyrrolidine
    • 

  • Pyrrolidine
    • 

  • Trialkyl amine oxide
    • 

  • Heteroaromatic compound
    • 

  • N-oxide
    • 

  • Trisubstituted n-oxide
    • 

  • Azacycle
    • 

  • Organic nitrogen compound
    • 

  • Organonitrogen compound
    • 

  • Organic salt
    • 

  • Hydrocarbon derivative
    • 

  • Organic oxide
    • 

  • Organic oxygen compound
    • 

  • Organic cation
    • 

  • Aromatic heteromonocyclic compound
Molecular FrameworkAromatic heteromonocyclic compounds
External DescriptorsNot Available
Ontology
Not AvailableNot 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
logP0.038ChemAxon
pKa (Strongest Basic)4.51ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count2ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area35.95 ŲChemAxon
Rotatable Bond Count1ChemAxon
Refractivity51.7 m³·mol⁻¹ChemAxon
Polarizability19.21 ųChemAxon
Number of Rings2ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleNoChemAxon
Predicted Chromatographic Properties
Predicted Kovats Retention Indices
Not Available
Spectra
Biological Properties
Cellular LocationsNot Available
Biospecimen Locations
  • Blood
    • 

  • Urine
Tissue LocationsNot Available
Pathways
Normal Concentrations
Not Available
Abnormal Concentrations
BiospecimenStatusValueAgeSexConditionReferenceDetails
BloodExpected but not QuantifiedNot QuantifiedNot SpecifiedNot SpecifiedCancer patients undergoing total body irradiation  details
UrineDetected but not QuantifiedNot QuantifiedNot SpecifiedNot SpecifiedCancer patients undergoing total body irradiation  details
Associated Disorders and Diseases
Disease ReferencesNone
Associated OMIM IDsNone
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FooDB IDNot Available
KNApSAcK IDNot Available
Chemspider ID32698131  
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound12313859  
PDB IDNot Available
ChEBI ID142660  
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. Simon-Manso Y, Marupaka R, Yan X, Liang Y, Telu KH, Mirokhin Y, Stein SE: Mass Spectrometry Fingerprints of Small-Molecule Metabolites in Biofluids: Building a Spectral Library of Recurrent Spectra for Urine Analysis. Anal Chem. 2019 Sep 17;91(18):12021-12029. doi: 10.1021/acs.analchem.9b02977. Epub 2019 Aug 30. [PubMed:31424920  ]