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Showing NP-Card for chondroitin sulfate E (GalNAc4,6diS-GlcA), precursor 5a (NP0092610)

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Record Information
Version2.0
Created at2022-05-11 19:11:03 UTC
Updated at2022-05-11 19:11:03 UTC
NP-MRD IDNP0092610
Secondary Accession NumbersNone
Natural Product Identification
Common Namechondroitin sulfate E (GalNAc4,6diS-GlcA), precursor 5a
DescriptionChondroitin sulfate E (GalNAc4,6diS-GlcA), precursor 5a belongs to the class of organic compounds known as n-phenylureas. N-phenylureas are compounds containing a N-phenylurea moiety, which is structurally characterized by a phenyl group linked to one nitrogen atom of a urea group. Chondroitin sulfate E (GalNAc4,6diS-GlcA), precursor 5a is an extremely strong basic compound (based on its pKa).
Structure
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MOL3D MOLSDFPDBSMILESInChI

MOL for NP0092610 (chondroitin sulfate E (GalNAc4,6diS-GlcA), precursor 5a)


  Mrv1652303102017002D          

 11 11  0  0  0  0            999 V2000
   -0.7145    3.7125    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.3000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    2.0625    0.0000 O   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
    0.7145    1.2375    0.0000 C   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
    1.4289    0.0000    0.0000 C   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 C   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
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  3  5  2  0  0  0  0
  5  6  1  4  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
  6 11  1  0  0  0  0
M  END
Download

3D MOL for NP0092610 (chondroitin sulfate E (GalNAc4,6diS-GlcA), precursor 5a)

     RDKit          3D

 20 20  0  0  0  0  0  0  0  0999 V2000
    3.6601    1.3033    0.6420 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.0445    0.0637    0.7255 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.7748   -0.1471    0.1591 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6370   -0.6583   -1.1200 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7412    0.1335    0.8257 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5972   -0.0238    0.3904 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5853   -0.5438    1.1888 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8729   -0.6793    0.7260 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2206   -0.2996   -0.5534 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2137    0.2215   -1.3427 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9197    0.3631   -0.8924 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0190    2.0829    0.9707 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8921    1.5276   -0.3689 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5284   -0.7066    1.2091 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0257   -1.5896   -1.2725 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3628   -0.8598    2.2100 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6782   -1.0938    1.3511 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2483   -0.4055   -0.9289 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4742    0.5278   -2.3617 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1498    0.7838   -1.5578 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  3  5  2  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
 11  6  1  0
  1 12  1  0
  1 13  1  0
  2 14  1  0
  4 15  1  0
  7 16  1  0
  8 17  1  0
  9 18  1  0
 10 19  1  0
 11 20  1  0
M  END
Download

3D SDF for NP0092610 (chondroitin sulfate E (GalNAc4,6diS-GlcA), precursor 5a)


  Mrv1652303102017002D          

 11 11  0  0  0  0            999 V2000
   -0.7145    3.7125    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.3000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    2.0625    0.0000 O   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
    0.7145    1.2375    0.0000 C   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
    1.4289    0.0000    0.0000 C   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 C   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
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  3  5  2  0  0  0  0
  5  6  1  4  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
  6 11  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0092610

> <DATABASE_NAME>
NP-MRD

> <SMILES>
NNC(O)=NC1=CC=CC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C7H9N3O/c8-10-7(11)9-6-4-2-1-3-5-6/h1-5H,8H2,(H2,9,10,11)

> <INCHI_KEY>
MOCKWYUCPREFCZ-UHFFFAOYSA-N

> <FORMULA>
C7H9N3O

> <MOLECULAR_WEIGHT>
151.169

> <EXACT_MASS>
151.074561922

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
20

> <JCHEM_AVERAGE_POLARIZABILITY>
15.374428419671709

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
N-amino-N'-phenylcarbamimidic acid

> <ALOGPS_LOGP>
0.40

> <JCHEM_LOGP>
0.3179550197452269

> <ALOGPS_LOGS>
-1.85

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
-5.005809198291684

> <JCHEM_PKA_STRONGEST_BASIC>
15.000000000539854

> <JCHEM_POLAR_SURFACE_AREA>
70.64

> <JCHEM_REFRACTIVITY>
55.45180000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.15e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
N-amino-N'-phenylcarbamimidic acid

> <JCHEM_VEBER_RULE>
0

$$$$
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3D-SDF for NP0092610 (chondroitin sulfate E (GalNAc4,6diS-GlcA), precursor 5a)

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PDB for NP0092610 (chondroitin sulfate E (GalNAc4,6diS-GlcA), precursor 5a)
HEADER    PROTEIN                                 10-MAR-20   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   10-MAR-20         0                                  
HETATM    1  N   UNK     0      -1.334   6.930   0.000  0.00  0.00           N+0
HETATM    2  N   UNK     0       0.000   6.160   0.000  0.00  0.00           N+0
HETATM    3  C   UNK     0       0.000   4.620   0.000  0.00  0.00           C+0
HETATM    4  O   UNK     0      -1.334   3.850   0.000  0.00  0.00           O+0
HETATM    5  N   UNK     0       1.334   3.850   0.000  0.00  0.00           N+0
HETATM    6  C   UNK     0       1.334   2.310   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       2.667   1.540   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       2.667   0.000   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       1.334  -0.770   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       0.000   1.540   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4    5                                                  
CONECT    4    3                                                            
CONECT    5    3    6                                                       
CONECT    6    5    7   11                                                  
CONECT    7    6    8                                                       
CONECT    8    7    9                                                       
CONECT    9    8   10                                                       
CONECT   10    9   11                                                       
CONECT   11   10    6                                                       
MASTER        0    0    0    0    0    0    0    0   11    0   22    0
END

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3D PDB for NP0092610 (chondroitin sulfate E (GalNAc4,6diS-GlcA), precursor 5a)
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SMILES for NP0092610 (chondroitin sulfate E (GalNAc4,6diS-GlcA), precursor 5a)
NNC(O)=NC1=CC=CC=C1
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INCHI for NP0092610 (chondroitin sulfate E (GalNAc4,6diS-GlcA), precursor 5a)
InChI=1S/C7H9N3O/c8-10-7(11)9-6-4-2-1-3-5-6/h1-5H,8H2,(H2,9,10,11)
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Synonyms
ValueSource
Chondroitin sulfuric acid e (galnac4,6Dis-glca), precursor 5aGenerator
Chondroitin sulphate e (galnac4,6Dis-glca), precursor 5aGenerator
Chondroitin sulphuric acid e (galnac4,6Dis-glca), precursor 5aGenerator
Chemical FormulaC7H9N3O
Average Mass151.1690 Da
Monoisotopic Mass151.07456 Da
IUPAC NameN-amino-N'-phenylcarbamimidic acid
Traditional NameN-amino-N'-phenylcarbamimidic acid
CAS Registry NumberNot Available
SMILES
NNC(O)=NC1=CC=CC=C1
InChI Identifier
InChI=1S/C7H9N3O/c8-10-7(11)9-6-4-2-1-3-5-6/h1-5H,8H2,(H2,9,10,11)
InChI KeyMOCKWYUCPREFCZ-UHFFFAOYSA-N
Experimental Spectra
Not Available
Predicted Spectra
Spectrum TypeDescriptionDepositor IDDepositor OrganizationDepositorDeposition DateView
1D NMR13C NMR Spectrum (1D, 25 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 100 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 252 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 1000 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 50 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 200 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 75 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 300 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 101 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 400 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 126 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 500 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 151 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 600 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 176 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 700 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 201 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 800 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 226 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 900 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
Chemical Shift Submissions
Not Available
Species
Species of Origin
Species NameSourceReference
Anas platyrhynchosFooDB
AnatidaeFooDB
Anser anserFooDB
Bison bisonFooDB
Bos taurusFooDB
Bos taurus X Bison bisonFooDB
Bubalus bubalisFooDB
Capra aegagrus hircusFooDB
CervidaeFooDB
Cervus canadensisFooDB
ColumbaFooDB
ColumbidaeFooDB
Dromaius novaehollandiaeFooDB
Equus caballusFooDB
Gallus gallusFooDB
Lagopus mutaFooDB
LeporidaeFooDB
Lepus timidusFooDB
Melanitta fuscaFooDB
Meleagris gallopavoFooDB
Numida meleagrisFooDB
OdocoileusFooDB
OryctolagusFooDB
Ovis ariesFooDB
PhasianidaeFooDB
Phasianus colchicusFooDB
Struthio camelusFooDB
Sus scrofaFooDB
Sus scrofa domesticaFooDB
Chemical Taxonomy
Description Belongs to the class of organic compounds known as n-phenylureas. N-phenylureas are compounds containing a N-phenylurea moiety, which is structurally characterized by a phenyl group linked to one nitrogen atom of a urea group.
KingdomOrganic compounds  
Super ClassBenzenoids  
ClassBenzene and substituted derivatives  
Sub ClassN-phenylureas  
Direct ParentN-phenylureas  
Alternative Parents
Substituents
  • N-phenylurea
    • 

  • Semicarbazide
    • 

  • Carbonic acid derivative
    • 

  • Organic nitrogen compound
    • 

  • Organic oxygen compound
    • 

  • Organopnictogen compound
    • 

  • Organic oxide
    • 

  • Hydrocarbon derivative
    • 

  • Organooxygen compound
    • 

  • Organonitrogen compound
    • 

  • Carbonyl group
    • 

  • Aromatic homomonocyclic compound
Molecular FrameworkAromatic homomonocyclic compounds
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
logP0.4ALOGPS
logP0.32ChemAxon
logS-1.8ALOGPS
pKa (Strongest Acidic)-5ChemAxon
pKa (Strongest Basic)15ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count4ChemAxon
Hydrogen Donor Count3ChemAxon
Polar Surface Area70.64 ŲChemAxon
Rotatable Bond Count1ChemAxon
Refractivity55.45 m³·mol⁻¹ChemAxon
Polarizability15.37 ųChemAxon
Number of Rings1ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
HMDB IDHMDB0062464  
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FoodDB IDFDB034839  
KNApSAcK IDNot Available
Chemspider IDNot Available
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound10837  
PDB IDNot Available
ChEBI IDNot Available
Good Scents IDNot Available
References
General ReferencesNot Available