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Showing NP-Card for Phosphocreatinine (NP0334063)

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Record Information
Version2.0
Created at2024-09-09 21:52:58 UTC
Updated at2024-09-09 21:52:58 UTC
NP-MRD IDNP0334063
Secondary Accession NumbersNone
Natural Product Identification
Common NamePhosphocreatinine
DescriptionPhosphocreatinine is found in milk.
Structure
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MOLSDFPDBSMILESInChI

MOL for NP0334063 (Phosphocreatinine)


  Mrv1652306251823472D          

 12 12  0  0  0  0            999 V2000
    1.4652   -0.8227    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2352    0.6294    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5678    1.1143    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1553   -0.1553    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0997    0.6294    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3297   -0.8227    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.9803   -0.1553    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.5678    1.9393    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3415   -2.3300    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7478   -1.9119    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7596   -1.2408    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0059   -1.5764    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
  3  2  1  0  0  0  0
  5  3  2  0  0  0  0
  5  4  1  0  0  0  0
  6  4  2  0  0  0  0
  7  1  1  0  0  0  0
  7  2  1  0  0  0  0
  7  4  1  0  0  0  0
  8  3  1  0  0  0  0
  6 12  1  4  0  0  0
 12  9  1  0  0  0  0
 12 10  1  0  0  0  0
 12 11  2  0  0  0  0
M  END
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3D MOL for NP0334063 (Phosphocreatinine)

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3D SDF for NP0334063 (Phosphocreatinine)

  Mrv1652306251823472D          

 12 12  0  0  0  0            999 V2000
    1.4652   -0.8227    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2352    0.6294    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5678    1.1143    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1553   -0.1553    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0997    0.6294    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3297   -0.8227    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.9803   -0.1553    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.5678    1.9393    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3415   -2.3300    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7478   -1.9119    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7596   -1.2408    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0059   -1.5764    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
  3  2  1  0  0  0  0
  5  3  2  0  0  0  0
  5  4  1  0  0  0  0
  6  4  2  0  0  0  0
  7  1  1  0  0  0  0
  7  2  1  0  0  0  0
  7  4  1  0  0  0  0
  8  3  1  0  0  0  0
  6 12  1  4  0  0  0
 12  9  1  0  0  0  0
 12 10  1  0  0  0  0
 12 11  2  0  0  0  0
M  END
> <DATABASE_ID>
NP0334063

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CN1CC(O)=NC1=NP(O)(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C4H8N3O4P/c1-7-2-3(8)5-4(7)6-12(9,10)11/h2H2,1H3,(H3,5,6,8,9,10,11)

> <INCHI_KEY>
HIPLEPXPNLWKCQ-UHFFFAOYSA-N

> <FORMULA>
C4H8N3O4P

> <MOLECULAR_WEIGHT>
193.0978

> <EXACT_MASS>
193.025242271

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_ATOM_COUNT>
20

> <JCHEM_AVERAGE_POLARIZABILITY>
15.662670345166166

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
[(4-hydroxy-1-methyl-2,5-dihydro-1H-imidazol-2-ylidene)amino]phosphonic acid

> <ALOGPS_LOGP>
-1.26

> <JCHEM_LOGP>
-2.610366474974908

> <ALOGPS_LOGS>
-1.20

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
3.0561016955122797

> <JCHEM_PKA_STRONGEST_ACIDIC>
-4.310009839471278

> <JCHEM_PKA_STRONGEST_BASIC>
8.321080673116567

> <JCHEM_POLAR_SURFACE_AREA>
105.72

> <JCHEM_REFRACTIVITY>
40.006899999999995

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.23e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
phosphocreatinine

> <JCHEM_VEBER_RULE>
0

$$$$

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3D-SDF for NP0334063 (Phosphocreatinine)
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PDB for NP0334063 (Phosphocreatinine)
HEADER    PROTEIN                                 25-JUN-18   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   25-JUN-18         0                                  
HETATM    1  C   UNK     0       2.735  -1.536   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       2.306   1.175   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       1.060   2.080   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       0.290  -0.290   0.000  0.00  0.00           C+0
HETATM    5  N   UNK     0      -0.186   1.175   0.000  0.00  0.00           N+0
HETATM    6  N   UNK     0      -0.615  -1.536   0.000  0.00  0.00           N+0
HETATM    7  N   UNK     0       1.830  -0.290   0.000  0.00  0.00           N+0
HETATM    8  O   UNK     0       1.060   3.620   0.000  0.00  0.00           O+0
HETATM    9  O   UNK     0       0.637  -4.349   0.000  0.00  0.00           O+0
HETATM   10  O   UNK     0      -1.396  -3.569   0.000  0.00  0.00           O+0
HETATM   11  O   UNK     0       1.418  -2.316   0.000  0.00  0.00           O+0
HETATM   12  P   UNK     0       0.011  -2.943   0.000  0.00  0.00           P+0
CONECT    1    7                                                            
CONECT    2    3    7                                                       
CONECT    3    2    5    8                                                  
CONECT    4    5    6    7                                                  
CONECT    5    3    4                                                       
CONECT    6    4   12                                                       
CONECT    7    1    2    4                                                  
CONECT    8    3                                                            
CONECT    9   12                                                            
CONECT   10   12                                                            
CONECT   11   12                                                            
CONECT   12    6    9   10   11                                             
MASTER        0    0    0    0    0    0    0    0   12    0   24    0
END

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3D PDB for NP0334063 (Phosphocreatinine)
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SMILES for NP0334063 (Phosphocreatinine)
CN1CC(O)=NC1=NP(O)(O)=O
Download
INCHI for NP0334063 (Phosphocreatinine)
InChI=1S/C4H8N3O4P/c1-7-2-3(8)5-4(7)6-12(9,10)11/h2H2,1H3,(H3,5,6,8,9,10,11)
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Synonyms
ValueSource
Phosphocreatinine, disodium saltMeSH
PhosphocreatinineMeSH
Phosphocreatinine, magnesium (1+) saltMeSH
Chemical FormulaC4H8N3O4P
Average Mass193.0978 Da
Monoisotopic Mass193.02524 Da
IUPAC Name[(4-hydroxy-1-methyl-2,5-dihydro-1H-imidazol-2-ylidene)amino]phosphonic acid
Traditional Namephosphocreatinine
CAS Registry NumberNot Available
SMILES
CN1CC(O)=NC1=NP(O)(O)=O
InChI Identifier
InChI=1S/C4H8N3O4P/c1-7-2-3(8)5-4(7)6-12(9,10)11/h2H2,1H3,(H3,5,6,8,9,10,11)
InChI KeyHIPLEPXPNLWKCQ-UHFFFAOYSA-N
Experimental Spectra
Not Available
Predicted Spectra
Not Available
Chemical Shift Submissions
Not Available
Species
Species of OriginNot Available
Chemical Taxonomy
Description Belongs to the class of organic compounds known as alpha amino acids and derivatives. These are amino acids in which the amino group is attached to the carbon atom immediately adjacent to the carboxylate group (alpha carbon), or a derivative thereof.
KingdomOrganic compounds  
Super ClassOrganic acids and derivatives  
ClassCarboxylic acids and derivatives  
Sub ClassAmino acids, peptides, and analogues  
Direct ParentAlpha amino acids and derivatives  
Alternative Parents
Substituents
  • Alpha-amino acid or derivatives
    • 

  • Imidazolinone
    • 

  • Organic phosphoric acid derivative
    • 

  • 2-imidazoline
    • 

  • Guanidine
    • 

  • N-acylimine
    • 

  • Azacycle
    • 

  • Carboximidamide
    • 

  • Propargyl-type 1,3-dipolar organic compound
    • 

  • Organic 1,3-dipolar compound
    • 

  • Organoheterocyclic compound
    • 

  • Organooxygen compound
    • 

  • Organonitrogen compound
    • 

  • Hydrocarbon derivative
    • 

  • Organic oxide
    • 

  • Organic nitrogen compound
    • 

  • Carbonyl group
    • 

  • Organic oxygen compound
    • 

  • Organopnictogen compound
    • 

  • Aliphatic heteromonocyclic compound
Molecular FrameworkAliphatic heteromonocyclic 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-1.3ALOGPS
logP-2.6ChemAxon
logS-1.2ALOGPS
pKa (Strongest Acidic)-4.3ChemAxon
pKa (Strongest Basic)8.32ChemAxon
Physiological Charge-1ChemAxon
Hydrogen Acceptor Count7ChemAxon
Hydrogen Donor Count3ChemAxon
Polar Surface Area105.72 ŲChemAxon
Rotatable Bond Count1ChemAxon
Refractivity40.01 m³·mol⁻¹ChemAxon
Polarizability15.66 ųChemAxon
Number of Rings1ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
HMDB IDHMDB0041624  
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FoodDB IDFDB021786  
KNApSAcK IDNot Available
Chemspider ID64349  
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound71214  
PDB IDNot Available
ChEBI IDNot Available
Good Scents IDNot Available
References
General References
  1. Iyengar MR, Coleman DW, Butler TM: Phosphocreatinine, a high-energy phosphate in muscle, spontaneously forms phosphocreatine and creatinine under physiological conditions. J Biol Chem. 1985 Jun 25;260(12):7562-7. [PubMed:3997888  ]