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Showing NP-Card for Phosphinoalanine (NP0050525)

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Record Information
Version2.0
Created at2022-04-27 21:47:17 UTC
Updated at2022-04-27 21:47:17 UTC
NP-MRD IDNP0050525
Secondary Accession NumbersNone
Natural Product Identification
Common NamePhosphinoalanine
Description Phosphinoalanine is found in Streptomyces hygroscopicus.
Structure
Thumb
MOLSDFPDBSMILESInChI

MOL for NP0050525 (Phosphinoalanine)

 
  Mrv1533006041517192D          
 
 11 10  0  0  1  0            999 V2000
   11.3923   -9.6096    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.1068   -9.1972    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8213   -9.6096    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   13.5358   -9.1972    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2503   -9.6096    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.0754   -9.6096    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   15.0754   -8.7846    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.9004   -9.6096    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.1068   -8.5783    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.8213  -10.4346    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   15.0754  -10.4117    0.0000 H   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
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  6  8  1  0  0  0  0
  3  4  1  0  0  0  0
  2  9  2  0  0  0  0
  3 10  1  6  0  0  0
  6 11  1  0  0  0  0
M  END
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3D MOL for NP0050525 (Phosphinoalanine)

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3D SDF for NP0050525 (Phosphinoalanine)
 
  Mrv1533006041517192D          
 
 11 10  0  0  1  0            999 V2000
   11.3923   -9.6096    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.1068   -9.1972    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8213   -9.6096    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   13.5358   -9.1972    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2503   -9.6096    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.0754   -9.6096    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   15.0754   -8.7846    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.9004   -9.6096    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.1068   -8.5783    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.8213  -10.4346    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   15.0754  -10.4117    0.0000 H   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
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  6  8  1  0  0  0  0
  3  4  1  0  0  0  0
  2  9  2  0  0  0  0
  3 10  1  6  0  0  0
  6 11  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0050525

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]P(O)(=O)CC[C@H](N)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C4H10NO4P/c5-3(4(6)7)1-2-10(8)9/h3,10H,1-2,5H2,(H,6,7)(H,8,9)/t3-/m0/s1

> <INCHI_KEY>
IDBRULKICVRMNG-VKHMYHEASA-N

> <FORMULA>
C4H10NO4P

> <MOLECULAR_WEIGHT>
167.101

> <EXACT_MASS>
167.034744804

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
20

> <JCHEM_AVERAGE_POLARIZABILITY>
14.145359748706273

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2S)-2-amino-4-(hydroxyphosphonoyl)butanoic acid

> <ALOGPS_LOGP>
-2.78

> <JCHEM_LOGP>
-3.984256619269414

> <ALOGPS_LOGS>
-0.67

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
2.7681951598113135

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.982600481695048

> <JCHEM_PKA_STRONGEST_BASIC>
9.529386890120753

> <JCHEM_POLAR_SURFACE_AREA>
100.61999999999999

> <JCHEM_REFRACTIVITY>
34.5153

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.58e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2S)-2-amino-4-(hydroxyphosphonoyl)butanoic acid

> <JCHEM_VEBER_RULE>
0

$$$$

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3D-SDF for NP0050525 (Phosphinoalanine)
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PDB for NP0050525 (Phosphinoalanine)
HEADER    PROTEIN                                 04-JUN-15   NONE
TITLE     NULL                                                        
COMPND    MOLECULE:                                                   
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   04-JUN-15         0                                  
HETATM    1  O   UNK     0      21.266 -17.938   0.000  0.00  0.00           O+0
HETATM    2  C   UNK     0      22.599 -17.168   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      23.933 -17.938   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      25.267 -17.168   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      26.601 -17.938   0.000  0.00  0.00           C+0
HETATM    6  P   UNK     0      28.141 -17.938   0.000  0.00  0.00           P+0
HETATM    7  O   UNK     0      28.141 -16.398   0.000  0.00  0.00           O+0
HETATM    8  O   UNK     0      29.681 -17.938   0.000  0.00  0.00           O+0
HETATM    9  O   UNK     0      22.599 -16.013   0.000  0.00  0.00           O+0
HETATM   10  N   UNK     0      23.933 -19.478   0.000  0.00  0.00           N+0
HETATM   11  H   UNK     0      28.141 -19.435   0.000  0.00  0.00           H+0
CONECT    1    2                                                            
CONECT    2    1    3    9                                                  
CONECT    3    2    4   10                                                  
CONECT    4    5    3                                                       
CONECT    5    4    6                                                       
CONECT    6    5    7    8   11                                             
CONECT    7    6                                                            
CONECT    8    6                                                            
CONECT    9    2                                                            
CONECT   10    3                                                            
CONECT   11    6                                                            
MASTER        0    0    0    0    0    0    0    0   11    0   20    0
END

Download
3D PDB for NP0050525 (Phosphinoalanine)
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SMILES for NP0050525 (Phosphinoalanine)
[H]P(O)(=O)CC[C@H](N)C(O)=O
Download
INCHI for NP0050525 (Phosphinoalanine)
InChI=1S/C4H10NO4P/c5-3(4(6)7)1-2-10(8)9/h3,10H,1-2,5H2,(H,6,7)(H,8,9)/t3-/m0/s1
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View in JSmol
Synonyms
ValueSource
(2S)-2-Amino-4-(hydroxyphosphinyl)butanoic acidKegg
(2S)-2-Amino-4-(hydroxyphosphinyl)butanoateGenerator
Glufosinic acidGenerator
Chemical FormulaC4H10NO4P
Average Mass167.1010 Da
Monoisotopic Mass167.03474 Da
IUPAC Name(2S)-2-amino-4-(hydroxyphosphonoyl)butanoic acid
Traditional Name(2S)-2-amino-4-(hydroxyphosphonoyl)butanoic acid
CAS Registry NumberNot Available
SMILES
[H]P(O)(=O)CC[C@H](N)C(O)=O
InChI Identifier
InChI=1S/C4H10NO4P/c5-3(4(6)7)1-2-10(8)9/h3,10H,1-2,5H2,(H,6,7)(H,8,9)/t3-/m0/s1
InChI KeyIDBRULKICVRMNG-VKHMYHEASA-N
Experimental Spectra
Not Available
Predicted Spectra
Not Available
Chemical Shift Submissions
Not Available
Species
Species of Origin
Species NameSourceReference
Streptomyces hygroscopicusBacteria
Chemical Taxonomy
Description Belongs to the class of organic compounds known as l-alpha-amino acids. These are alpha amino acids which have the L-configuration of the alpha-carbon atom.
KingdomOrganic compounds  
Super ClassOrganic acids and derivatives  
ClassCarboxylic acids and derivatives  
Sub ClassAmino acids, peptides, and analogues  
Direct ParentL-alpha-amino acids  
Alternative Parents
Substituents
  • L-alpha-amino acid
    • 

  • Fatty acid
    • 

  • Amino acid
    • 

  • Carboxylic acid
    • 

  • Monocarboxylic acid or derivatives
    • 

  • Amine
    • 

  • Hydrocarbon derivative
    • 

  • Organic oxide
    • 

  • Organopnictogen compound
    • 

  • Primary amine
    • 

  • Organophosphorus compound
    • 

  • Organooxygen compound
    • 

  • Organonitrogen compound
    • 

  • Organic oxygen compound
    • 

  • Primary aliphatic amine
    • 

  • Organic nitrogen compound
    • 

  • Carbonyl group
    • 

  • Aliphatic acyclic compound
Molecular FrameworkAliphatic acyclic compounds
External Descriptors
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-2.8ALOGPS
logP-4ChemAxon
logS-0.67ALOGPS
pKa (Strongest Acidic)1.98ChemAxon
pKa (Strongest Basic)9.53ChemAxon
Physiological Charge-1ChemAxon
Hydrogen Acceptor Count5ChemAxon
Hydrogen Donor Count3ChemAxon
Polar Surface Area100.62 ŲChemAxon
Rotatable Bond Count4ChemAxon
Refractivity34.52 m³·mol⁻¹ChemAxon
Polarizability14.15 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 IDNot Available
Chemspider IDNot Available
KEGG Compound IDC17962  
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkGlufosinate  
METLIN IDNot Available
PubChem Compound158745  
PDB IDNot Available
ChEBI IDNot Available
Good Scents IDNot Available
References
General ReferencesNot Available