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Showing NP-Card for Rubber, natural-smoked sheet and latex solids (hevea brasiliensis) (NP0047406)

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Record Information
Version2.0
Created at2022-03-17 20:39:41 UTC
Updated at2022-03-17 20:39:41 UTC
NP-MRD IDNP0047406
Secondary Accession NumbersNone
Natural Product Identification
Common NameRubber, natural-smoked sheet and latex solids (hevea brasiliensis)
DescriptionNot Available
Structure
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MOLSDFPDBSMILESInChI

MOL for NP0047406 (Rubber, natural-smoked sheet and latex solids (hevea brasiliensis))


  Mrv0541 02241221032D          

 15 15  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 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
    0.7145    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.4750    0.0000 O   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
   -0.7145   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    0.0000    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0164    0.7145    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8414   -0.7145    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -1.2375    0.0000 Br  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
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  1  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  4 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 11 13  1  0  0  0  0
 11 14  1  0  0  0  0
  3 15  1  0  0  0  0
M  END
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3D MOL for NP0047406 (Rubber, natural-smoked sheet and latex solids (hevea brasiliensis))

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3D SDF for NP0047406 (Rubber, natural-smoked sheet and latex solids (hevea brasiliensis))

  Mrv0541 02241221032D          

 15 15  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 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
    0.7145    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.4750    0.0000 O   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
   -0.7145   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    0.0000    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0164    0.7145    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8414   -0.7145    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -1.2375    0.0000 Br  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
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  1  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  4 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 11 13  1  0  0  0  0
 11 14  1  0  0  0  0
  3 15  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0047406

> <DATABASE_NAME>
NP-MRD

> <SMILES>
NOCC1=CC(OP(O)(O)=O)=C(Br)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C7H9BrNO5P/c8-6-2-1-5(4-13-9)3-7(6)14-15(10,11)12/h1-3H,4,9H2,(H2,10,11,12)

> <INCHI_KEY>
WXTCJRIXRVJTPP-UHFFFAOYSA-N

> <FORMULA>
C7H9BrNO5P

> <MOLECULAR_WEIGHT>
298.028

> <EXACT_MASS>
296.940171562

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_AVERAGE_POLARIZABILITY>
22.15268190214947

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
{5-[(aminooxy)methyl]-2-bromophenoxy}phosphonic acid

> <ALOGPS_LOGP>
0.84

> <JCHEM_LOGP>
0.02041316476550351

> <ALOGPS_LOGS>
-2.20

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
6.716126030520443

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.7415457403526737

> <JCHEM_PKA_STRONGEST_BASIC>
3.991637371150624

> <JCHEM_POLAR_SURFACE_AREA>
102.01

> <JCHEM_REFRACTIVITY>
57.4202

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.87e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
5-[(aminooxy)methyl]-2-bromophenoxyphosphonic acid

> <JCHEM_VEBER_RULE>
0

$$$$

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3D-SDF for NP0047406 (Rubber, natural-smoked sheet and latex solids (hevea brasiliensis))
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PDB for NP0047406 (Rubber, natural-smoked sheet and latex solids (hevea brasiliensis))
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       2.667   1.540   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       2.667   0.000   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       1.334  -0.770   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       0.000   1.540   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       1.334   2.310   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       1.334   3.850   0.000  0.00  0.00           C+0
HETATM    8  O   UNK     0       0.000   4.620   0.000  0.00  0.00           O+0
HETATM    9  N   UNK     0       0.000   6.160   0.000  0.00  0.00           N+0
HETATM   10  O   UNK     0      -1.334  -0.770   0.000  0.00  0.00           O+0
HETATM   11  P   UNK     0      -2.667   0.000   0.000  0.00  0.00           P+0
HETATM   12  O   UNK     0      -1.897   1.334   0.000  0.00  0.00           O+0
HETATM   13  O   UNK     0      -3.437  -1.334   0.000  0.00  0.00           O+0
HETATM   14  O   UNK     0      -4.001   0.770   0.000  0.00  0.00           O+0
HETATM   15 Br   UNK     0       1.334  -2.310   0.000  0.00  0.00          Br+0
CONECT    1    2    6                                                       
CONECT    2    1    3                                                       
CONECT    3    2    4   15                                                  
CONECT    4    3    5   10                                                  
CONECT    5    4    6                                                       
CONECT    6    5    1    7                                                  
CONECT    7    6    8                                                       
CONECT    8    7    9                                                       
CONECT    9    8                                                            
CONECT   10    4   11                                                       
CONECT   11   10   12   13   14                                             
CONECT   12   11                                                            
CONECT   13   11                                                            
CONECT   14   11                                                            
CONECT   15    3                                                            
MASTER        0    0    0    0    0    0    0    0   15    0   30    0
END

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3D PDB for NP0047406 (Rubber, natural-smoked sheet and latex solids (hevea brasiliensis))
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SMILES for NP0047406 (Rubber, natural-smoked sheet and latex solids (hevea brasiliensis))
NOCC1=CC(OP(O)(O)=O)=C(Br)C=C1
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INCHI for NP0047406 (Rubber, natural-smoked sheet and latex solids (hevea brasiliensis))
InChI=1S/C7H9BrNO5P/c8-6-2-1-5(4-13-9)3-7(6)14-15(10,11)12/h1-3H,4,9H2,(H2,10,11,12)
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SynonymsNot Available
Chemical FormulaC7H9BrNO5P
Average Mass298.0280 Da
Monoisotopic Mass296.94017 Da
IUPAC Name{5-[(aminooxy)methyl]-2-bromophenoxy}phosphonic acid
Traditional Name5-[(aminooxy)methyl]-2-bromophenoxyphosphonic acid
CAS Registry Number9006-04-6
SMILES
NOCC1=CC(OP(O)(O)=O)=C(Br)C=C1
InChI Identifier
InChI=1S/C7H9BrNO5P/c8-6-2-1-5(4-13-9)3-7(6)14-15(10,11)12/h1-3H,4,9H2,(H2,10,11,12)
InChI KeyWXTCJRIXRVJTPP-UHFFFAOYSA-N
Experimental Spectra
Not Available
Predicted Spectra
Not Available
Chemical Shift Submissions
Not Available
Species
Species of Origin
Species NameSourceReference
Artocarpus heterophyllusFooDB
Carica papaya L.FooDB
Cichorium endiviaFooDB
Cichorium intybusFooDB
Ficus caricaFooDB
Helianthus annuus L.FooDB
Lactuca sativaFooDB
Manilkara zapotaFooDB
Sambucus nigraFooDB
Taraxacum officinaleFooDB
Tragopogon porrifoliusFooDB
Chemical Taxonomy
Description Belongs to the class of organic compounds known as phenyl phosphates. These are aromatic organooxygen compounds containing a phosphate group, which is O-esterified with a phenyl group.
KingdomOrganic compounds  
Super ClassOrganic acids and derivatives  
ClassOrganic phosphoric acids and derivatives  
Sub ClassPhosphate esters  
Direct ParentPhenyl phosphates  
Alternative Parents
Substituents
  • Phenyl phosphate
    • 

  • Phenoxy compound
    • 

  • Bromobenzene
    • 

  • Halobenzene
    • 

  • Aryl bromide
    • 

  • Aryl halide
    • 

  • Monocyclic benzene moiety
    • 

  • Benzenoid
    • 

  • Organic nitrogen compound
    • 

  • Organobromide
    • 

  • Organohalogen compound
    • 

  • Organooxygen compound
    • 

  • Hydrocarbon derivative
    • 

  • Organic oxide
    • 

  • Organic oxygen compound
    • 

  • 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
logP0.84ALOGPS
logP0.02ChemAxon
logS-2.2ALOGPS
pKa (Strongest Acidic)1.74ChemAxon
pKa (Strongest Basic)3.99ChemAxon
Physiological Charge-2ChemAxon
Hydrogen Acceptor Count5ChemAxon
Hydrogen Donor Count3ChemAxon
Polar Surface Area102.01 ŲChemAxon
Rotatable Bond Count4ChemAxon
Refractivity57.42 m³·mol⁻¹ChemAxon
Polarizability22.15 ųChemAxon
Number of Rings1ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
HMDB IDNot Available
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FoodDB IDFDB010210  
KNApSAcK IDNot Available
Chemspider IDNot Available
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem CompoundNot Available
PDB IDNot Available
ChEBI IDNot Available
Good Scents IDNot Available
References
General ReferencesNot Available