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Showing NP-Card for Antibiotic FR 32863 (NP0062083)

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Record Information
Version2.0
Created at2022-04-28 06:45:26 UTC
Updated at2022-04-28 06:45:26 UTC
NP-MRD IDNP0062083
Secondary Accession NumbersNone
Natural Product Identification
Common NameAntibiotic FR 32863
Description(E)-(3-(Formylhydroxyamino)-1-propenyl)phosphonic acid belongs to the class of organic compounds known as organic phosphonic acids. These are organic compounds containing phosphonic acid. Antibiotic FR 32863 is found in Streptomyces lavendulae. Based on a literature review very few articles have been published on (E)-(3-(Formylhydroxyamino)-1-propenyl)phosphonic acid.
Structure
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MOL3D MOLSDFPDBSMILESInChI

MOL for NP0062083 (Antibiotic FR 32863)


  Mrv1652304282208452D          

 11 10  0  0  0  0            999 V2000
    2.4750    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0625    0.7145    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4750    1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3000    1.4289    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2375    0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    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 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4125   -0.7145    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8250   -1.4289    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1270   -0.3020    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3020   -1.1270    0.0000 O   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  2  0  0  0  0
  2  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  8 10  1  0  0  0  0
  8 11  1  0  0  0  0
M  END
Download

3D MOL for NP0062083 (Antibiotic FR 32863)

     RDKit          3D

 19 18  0  0  0  0  0  0  0  0999 V2000
   -2.9472   -1.2002    1.0752 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0771   -0.1359    0.4436 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1836    0.1746   -0.5990 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3367    1.3532   -1.2899 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1152   -0.7445   -0.9347 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1166   -0.4474   -0.1543 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2500   -0.1315   -0.7592 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7038    0.2175    0.2127 P   0  0  0  0  0  5  0  0  0  0  0  0
    3.9508    0.2368   -0.6161 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8698   -1.0683    1.3255 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5573    1.6803    1.0378 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8669    0.5391    0.6948 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7173    2.0490   -0.6731 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8601   -0.7438   -2.0055 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4446   -1.7696   -0.6089 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0947   -0.4884    0.9418 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2707   -0.0916   -1.8305 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2419   -1.8278    0.7725 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4931    2.3987    0.3776 H   0  0  0  0  0  0  0  0  0  0  0  0
  4  3  1  0
  3  5  1  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8 10  1  0
  8 11  1  0
  8  9  2  0
  3  2  1  0
  2  1  2  0
  4 13  1  0
  5 14  1  0
  5 15  1  0
  6 16  1  0
  7 17  1  0
 10 18  1  0
 11 19  1  0
  2 12  1  0
M  END
Download

3D SDF for NP0062083 (Antibiotic FR 32863)


  Mrv1652304282208452D          

 11 10  0  0  0  0            999 V2000
    2.4750    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0625    0.7145    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4750    1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3000    1.4289    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2375    0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    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 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4125   -0.7145    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8250   -1.4289    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1270   -0.3020    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3020   -1.1270    0.0000 O   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  2  0  0  0  0
  2  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  8 10  1  0  0  0  0
  8 11  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0062083

> <DATABASE_NAME>
NP-MRD

> <SMILES>
ON(C\C=C\P(O)(O)=O)C=O

> <INCHI_IDENTIFIER>
InChI=1S/C4H8NO5P/c6-4-5(7)2-1-3-11(8,9)10/h1,3-4,7H,2H2,(H2,8,9,10)/b3-1+

> <INCHI_KEY>
YTTBDWKRMPYBDN-HNQUOIGGSA-N

> <FORMULA>
C4H8NO5P

> <MOLECULAR_WEIGHT>
181.084

> <EXACT_MASS>
181.01400936

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
19

> <JCHEM_AVERAGE_POLARIZABILITY>
14.097514029615745

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
[(1E)-3-(N-hydroxyformamido)prop-1-en-1-yl]phosphonic acid

> <ALOGPS_LOGP>
-0.73

> <JCHEM_LOGP>
-1.9500680136666664

> <ALOGPS_LOGS>
-1.21

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
8.130310622910454

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.577695839881762

> <JCHEM_PKA_STRONGEST_BASIC>
-5.7287693183624215

> <JCHEM_POLAR_SURFACE_AREA>
98.07000000000001

> <JCHEM_REFRACTIVITY>
37.1586

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.11e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(1E)-3-(N-hydroxyformamido)prop-1-en-1-ylphosphonic acid

> <JCHEM_VEBER_RULE>
0

$$$$
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3D-SDF for NP0062083 (Antibiotic FR 32863)

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PDB for NP0062083 (Antibiotic FR 32863)
HEADER    PROTEIN                                 28-APR-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   28-APR-22         0                                  
HETATM    1  O   UNK     0       4.620   0.000   0.000  0.00  0.00           O+0
HETATM    2  N   UNK     0       3.850   1.334   0.000  0.00  0.00           N+0
HETATM    3  C   UNK     0       4.620   2.667   0.000  0.00  0.00           C+0
HETATM    4  O   UNK     0       6.160   2.667   0.000  0.00  0.00           O+0
HETATM    5  C   UNK     0       2.310   1.334   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       1.540   0.000   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM    8  P   UNK     0      -0.770  -1.334   0.000  0.00  0.00           P+0
HETATM    9  O   UNK     0      -1.540  -2.667   0.000  0.00  0.00           O+0
HETATM   10  O   UNK     0      -2.104  -0.564   0.000  0.00  0.00           O+0
HETATM   11  O   UNK     0       0.564  -2.104   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3    5                                                  
CONECT    3    2    4                                                       
CONECT    4    3                                                            
CONECT    5    2    6                                                       
CONECT    6    5    7                                                       
CONECT    7    6    8                                                       
CONECT    8    7    9   10   11                                             
CONECT    9    8                                                            
CONECT   10    8                                                            
CONECT   11    8                                                            
MASTER        0    0    0    0    0    0    0    0   11    0   20    0
END

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3D PDB for NP0062083 (Antibiotic FR 32863)
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SMILES for NP0062083 (Antibiotic FR 32863)
ON(C\C=C\P(O)(O)=O)C=O
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INCHI for NP0062083 (Antibiotic FR 32863)
InChI=1S/C4H8NO5P/c6-4-5(7)2-1-3-11(8,9)10/h1,3-4,7H,2H2,(H2,8,9,10)/b3-1+
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View in JSmol
Synonyms
ValueSource
(e)-(3-(Formylhydroxyamino)-1-propenyl)phosphonateGenerator
3-(N-Formyl-N-hydroxy)amino-1-trans-propenylphosphonic acidMeSH
Chemical FormulaC4H8NO5P
Average Mass181.0840 Da
Monoisotopic Mass181.01401 Da
IUPAC Name[(1E)-3-(N-hydroxyformamido)prop-1-en-1-yl]phosphonic acid
Traditional Name(1E)-3-(N-hydroxyformamido)prop-1-en-1-ylphosphonic acid
CAS Registry NumberNot Available
SMILES
ON(C\C=C\P(O)(O)=O)C=O
InChI Identifier
InChI=1S/C4H8NO5P/c6-4-5(7)2-1-3-11(8,9)10/h1,3-4,7H,2H2,(H2,8,9,10)/b3-1+
InChI KeyYTTBDWKRMPYBDN-HNQUOIGGSA-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
Streptomyces lavendulaeBacteria
Chemical Taxonomy
Description Belongs to the class of organic compounds known as organic phosphonic acids. These are organic compounds containing phosphonic acid.
KingdomOrganic compounds  
Super ClassOrganic acids and derivatives  
ClassOrganic phosphonic acids and derivatives  
Sub ClassOrganic phosphonic acids  
Direct ParentOrganic phosphonic acids  
Alternative Parents
Substituents
  • Organophosphonic acid
    • 

  • Hydroxamic acid
    • 

  • Carboxylic acid derivative
    • 

  • Organic nitrogen compound
    • 

  • Organic oxygen compound
    • 

  • Organopnictogen compound
    • 

  • Organic oxide
    • 

  • Hydrocarbon derivative
    • 

  • Organophosphorus compound
    • 

  • Organooxygen compound
    • 

  • Organonitrogen compound
    • 

  • Carbonyl group
    • 

  • Aliphatic acyclic compound
Molecular FrameworkAliphatic acyclic 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
logP-0.73ALOGPS
logP-2ChemAxon
logS-1.2ALOGPS
pKa (Strongest Acidic)3.58ChemAxon
pKa (Strongest Basic)-5.7ChemAxon
Physiological Charge-1ChemAxon
Hydrogen Acceptor Count5ChemAxon
Hydrogen Donor Count3ChemAxon
Polar Surface Area98.07 ŲChemAxon
Rotatable Bond Count3ChemAxon
Refractivity37.16 m³·mol⁻¹ChemAxon
Polarizability14.1 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 IDNot Available
KNApSAcK IDC00018264  
Chemspider ID150180  
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound171794  
PDB IDNot Available
ChEBI IDNot Available
Good Scents IDNot Available
References
General ReferencesNot Available