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Showing NP-Card for Resin (NP0046420)

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Record Information
Version2.0
Created at2022-03-17 20:00:46 UTC
Updated at2022-03-17 20:00:46 UTC
NP-MRD IDNP0046420
Secondary Accession NumbersNone
Natural Product Identification
Common NameResin
DescriptionNot Available
Structure
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MOLSDFPDBSMILESInChI

MOL for NP0046420 (Resin)


  Mrv0541 02241221252D          

  6  4  0  0  0  0            999 V2000
    0.4125    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4125    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4768    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8893    0.7145    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8893   -0.7145    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.6518    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  3  4  2  0  0  0  0
  3  5  1  0  0  0  0
  3  6  1  0  0  0  0
M  END
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3D MOL for NP0046420 (Resin)

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3D SDF for NP0046420 (Resin)

  Mrv0541 02241221252D          

  6  4  0  0  0  0            999 V2000
    0.4125    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4125    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4768    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8893    0.7145    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8893   -0.7145    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.6518    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  3  4  2  0  0  0  0
  3  5  1  0  0  0  0
  3  6  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0046420

> <DATABASE_NAME>
NP-MRD

> <SMILES>
C=O.NC(N)=O

> <INCHI_IDENTIFIER>
InChI=1S/CH4N2O.CH2O/c2-1(3)4;1-2/h(H4,2,3,4);1H2

> <INCHI_KEY>
ODGAOXROABLFNM-UHFFFAOYSA-N

> <FORMULA>
C2H6N2O2

> <MOLECULAR_WEIGHT>
90.0812

> <EXACT_MASS>
90.042927446

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_AVERAGE_POLARIZABILITY>
5.103029304550036

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
formaldehyde; urea

> <JCHEM_LOGP>
-1.3638338616666665

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
15.731965106806726

> <JCHEM_PKA_STRONGEST_BASIC>
-2.3686972237578967

> <JCHEM_POLAR_SURFACE_AREA>
69.11

> <JCHEM_REFRACTIVITY>
13.1426

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <JCHEM_TRADITIONAL_IUPAC>
formaldehyde; urea

> <JCHEM_VEBER_RULE>
0

$$$$

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3D-SDF for NP0046420 (Resin)
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PDB for NP0046420 (Resin)
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  C   UNK     0       0.770   0.000   0.000  0.00  0.00           C+0
HETATM    2  O   UNK     0      -0.770   0.000   0.000  0.00  0.00           O+0
HETATM    3  C   UNK     0       6.490   0.000   0.000  0.00  0.00           C+0
HETATM    4  O   UNK     0       7.260   1.334   0.000  0.00  0.00           O+0
HETATM    5  N   UNK     0       7.260  -1.334   0.000  0.00  0.00           N+0
HETATM    6  N   UNK     0       4.950   0.000   0.000  0.00  0.00           N+0
CONECT    1    2                                                            
CONECT    2    1                                                            
CONECT    3    4    5    6                                                  
CONECT    4    3                                                            
CONECT    5    3                                                            
CONECT    6    3                                                            
MASTER        0    0    0    0    0    0    0    0    6    0    8    0
END

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3D PDB for NP0046420 (Resin)
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SMILES for NP0046420 (Resin)
C=O.NC(N)=O
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INCHI for NP0046420 (Resin)
InChI=1S/CH4N2O.CH2O/c2-1(3)4;1-2/h(H4,2,3,4);1H2
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View in JSmol
SynonymsNot Available
Chemical FormulaC2H6N2O2
Average Mass90.0812 Da
Monoisotopic Mass90.04293 Da
IUPAC Nameformaldehyde; urea
Traditional Nameformaldehyde; urea
CAS Registry Number7440-48-4
SMILES
C=O.NC(N)=O
InChI Identifier
InChI=1S/CH4N2O.CH2O/c2-1(3)4;1-2/h(H4,2,3,4);1H2
InChI KeyODGAOXROABLFNM-UHFFFAOYSA-N
Experimental Spectra
Not Available
Predicted Spectra
Not Available
Chemical Shift Submissions
Not Available
Species
Species of Origin
Species NameSourceReference
Annona muricataFooDB
Annona squamosaFooDB
Borago officinalisFooDB
Carica papaya L.FooDB
Cuminum cyminumFooDB
Curcuma longaFooDB
Ficus caricaFooDB
Hibiscus sabbariffaFooDB
Hyssopus officinalis L.FooDB
Levisticum officinaleFooDB
Manilkara zapotaFooDB
Mentha arvensisFooDB
Oenothera biennisFooDB
Phytolacca americanaFooDB
Piper nigrum L.FooDB
Pistacia veraFooDB
Portulaca oleraceaFooDB
Salvia officinalisFooDB
Sambucus nigraFooDB
Satureja hortensis L.FooDB
Syzygium aromaticumFooDB
Taraxacum officinaleFooDB
Thymus vulgarisFooDB
Zea mays L.FooDB
Chemical Taxonomy
Description Belongs to the class of organic compounds known as ureas. Ureas are compounds containing two amine groups joined by a carbonyl (C=O) functional group.
KingdomOrganic compounds  
Super ClassOrganic acids and derivatives  
ClassOrganic carbonic acids and derivatives  
Sub ClassUreas  
Direct ParentUreas  
Alternative Parents
Substituents
  • Urea
    • 

  • Organic nitrogen compound
    • 

  • Organic oxygen compound
    • 

  • Organopnictogen compound
    • 

  • Organic oxide
    • 

  • Hydrocarbon derivative
    • 

  • Organooxygen compound
    • 

  • Organonitrogen compound
    • 

  • Carbonyl group
    • 

  • Aliphatic acyclic compound
Molecular FrameworkNot Available
External DescriptorsNot Available
Physical Properties
StateNot Available
Experimental Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogPNot AvailableNot Available
Predicted Properties
PropertyValueSource
logP-1.4ChemAxon
pKa (Strongest Acidic)15.73ChemAxon
pKa (Strongest Basic)-2.4ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count1ChemAxon
Hydrogen Donor Count2ChemAxon
Polar Surface Area69.11 ŲChemAxon
Rotatable Bond Count0ChemAxon
Refractivity13.14 m³·mol⁻¹ChemAxon
Polarizability5.1 ųChemAxon
Number of Rings0ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
HMDB IDNot Available
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FoodDB IDFDB004292  
KNApSAcK IDNot Available
Chemspider IDNot Available
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkResin  
METLIN IDNot Available
PubChem Compound62705  
PDB IDNot Available
ChEBI IDNot Available
Good Scents IDNot Available
References
General ReferencesNot Available