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Showing NP-Card for phosphinomethylmalate (NP0339936)

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Record Information
Version2.0
Created at2024-09-12 00:19:40 UTC
Updated at2024-09-12 00:19:40 UTC
NP-MRD IDNP0339936
Secondary Accession NumbersNone
Natural Product Identification
Common Namephosphinomethylmalate
Description phosphinomethylmalate was first documented in 2020 (PMID: 32697946). Based on a literature review very few articles have been published on phosphinomethylmalate.
Structure
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MOLSDFPDBSMILESInChI

MOL for NP0339936 (phosphinomethylmalate)


  Mrv2104 05272302512D          

 13 12  0  0  0  0            999 V2000
   -0.4125    2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8250    2.8579    0.0000 O   0  5  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
    0.4125    2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8250    1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1105    1.0164    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5395    1.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2539    1.4289    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    1.5395    2.6664    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 P   0  0  0  0  0  0  0  0  0  0  0  0
    1.2375   -0.7145    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  2  0  0  0  0
  1  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  2  0  0  0  0
  5 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  2  0  0  0  0
M  CHG  3   2  -1   8  -1  12  -1
M  END
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3D MOL for NP0339936 (phosphinomethylmalate)

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3D SDF for NP0339936 (phosphinomethylmalate)

  Mrv2104 05272302512D          

 13 12  0  0  0  0            999 V2000
   -0.4125    2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8250    2.8579    0.0000 O   0  5  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
    0.4125    2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8250    1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1105    1.0164    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5395    1.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2539    1.4289    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    1.5395    2.6664    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 P   0  0  0  0  0  0  0  0  0  0  0  0
    1.2375   -0.7145    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  2  0  0  0  0
  1  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  2  0  0  0  0
  5 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  2  0  0  0  0
M  CHG  3   2  -1   8  -1  12  -1
M  END
> <DATABASE_ID>
NP0339936

> <DATABASE_NAME>
NP-MRD

> <SMILES>
OC(CC([O-])=O)(CP([O-])=O)C([O-])=O

> <INCHI_IDENTIFIER>
InChI=1/C5H9O7P/c6-3(7)1-5(10,4(8)9)2-13(11)12/h10,13H,1-2H2,(H,6,7)(H,8,9)(H,11,12)/p-3

> <INCHI_KEY>
ZKRDXWTUWPUWEG-UHFFFAOYNA-K

> <FORMULA>
C5H6O7P

> <MOLECULAR_WEIGHT>
209.071

> <EXACT_MASS>
208.986760271

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_ATOM_COUNT>
19

> <JCHEM_AVERAGE_POLARIZABILITY>
15.17206723402699

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
-3

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-hydroxy-2-[(oxidophosphonoyl)methyl]butanedioate

> <JCHEM_LOGP>
-2.3554000000000004

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-3

> <JCHEM_PKA>
3.5698327283949465

> <JCHEM_PKA_STRONGEST_ACIDIC>
2.1482253081236466

> <JCHEM_PKA_STRONGEST_BASIC>
-4.150362644476723

> <JCHEM_POLAR_SURFACE_AREA>
140.62

> <JCHEM_REFRACTIVITY>
58.88

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <JCHEM_TRADITIONAL_IUPAC>
2-phosphinomethylmalate(3-)

> <JCHEM_VEBER_RULE>
0

$$$$

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3D-SDF for NP0339936 (phosphinomethylmalate)
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PDB for NP0339936 (phosphinomethylmalate)
HEADER    PROTEIN                                 27-MAY-23   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   27-MAY-23         0                                  
HETATM    1  C   UNK     0      -0.770   4.001   0.000  0.00  0.00           C+0
HETATM    2  O   UNK     0      -1.540   5.335   0.000  0.00  0.00           O-1
HETATM    3  O   UNK     0      -1.540   2.667   0.000  0.00  0.00           O+0
HETATM    4  C   UNK     0       0.770   4.001   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       1.540   2.667   0.000  0.00  0.00           C+0
HETATM    6  O   UNK     0       0.206   1.897   0.000  0.00  0.00           O+0
HETATM    7  C   UNK     0       2.874   3.437   0.000  0.00  0.00           C+0
HETATM    8  O   UNK     0       4.207   2.667   0.000  0.00  0.00           O-1
HETATM    9  O   UNK     0       2.874   4.977   0.000  0.00  0.00           O+0
HETATM   10  C   UNK     0       2.310   1.334   0.000  0.00  0.00           C+0
HETATM   11  P   UNK     0       1.540   0.000   0.000  0.00  0.00           P+0
HETATM   12  O   UNK     0       2.310  -1.334   0.000  0.00  0.00           O-1
HETATM   13  O   UNK     0       0.000   0.000   0.000  0.00  0.00           O+0
CONECT    1    2    3    4                                                  
CONECT    2    1                                                            
CONECT    3    1                                                            
CONECT    4    1    5                                                       
CONECT    5    4    6    7   10                                             
CONECT    6    5                                                            
CONECT    7    5    8    9                                                  
CONECT    8    7                                                            
CONECT    9    7                                                            
CONECT   10    5   11                                                       
CONECT   11   10   12   13                                                  
CONECT   12   11                                                            
CONECT   13   11                                                            
MASTER        0    0    0    0    0    0    0    0   13    0   24    0
END

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3D PDB for NP0339936 (phosphinomethylmalate)
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SMILES for NP0339936 (phosphinomethylmalate)
OC(CC([O-])=O)(CP([O-])=O)C([O-])=O
Download
INCHI for NP0339936 (phosphinomethylmalate)
InChI=1/C5H9O7P/c6-3(7)1-5(10,4(8)9)2-13(11)12/h10,13H,1-2H2,(H,6,7)(H,8,9)(H,11,12)/p-3
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View in JSmol
Synonyms
ValueSource
Phosphinomethylmalic acidGenerator
Chemical FormulaC5H6O7P
Average Mass209.0710 Da
Monoisotopic Mass208.98676 Da
IUPAC Name2-hydroxy-2-[(oxidophosphonoyl)methyl]butanedioate
Traditional Name2-phosphinomethylmalate(3-)
CAS Registry NumberNot Available
SMILES
OC(CC([O-])=O)(CP([O-])=O)C([O-])=O
InChI Identifier
InChI=1/C5H9O7P/c6-3(7)1-5(10,4(8)9)2-13(11)12/h10,13H,1-2H2,(H,6,7)(H,8,9)(H,11,12)/p-3
InChI KeyZKRDXWTUWPUWEG-UHFFFAOYNA-K
Experimental Spectra
Not Available
Predicted Spectra
Not Available
Chemical Shift Submissions
Not Available
Species
Species of OriginNot Available
Chemical Taxonomy
ClassificationNot classified
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-2.4ChemAxon
pKa (Strongest Acidic)2.15ChemAxon
pKa (Strongest Basic)-4.2ChemAxon
Physiological Charge-3ChemAxon
Hydrogen Acceptor Count7ChemAxon
Hydrogen Donor Count1ChemAxon
Polar Surface Area140.62 ŲChemAxon
Rotatable Bond Count5ChemAxon
Refractivity58.88 m³·mol⁻¹ChemAxon
Polarizability15.17 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 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 References
  1. Conte JV, Frantom PA: Biochemical characterization of 2-phosphinomethylmalate synthase from Streptomyces hygroscopicus: A member of the DRE-TIM metallolyase superfamily. Arch Biochem Biophys. 2020 Sep 30;691:108489. doi: 10.1016/j.abb.2020.108489.  Epub 2020 Jul 19. [PubMed:32697946  ]