Np mrd loader

Showing NP-Card for Triphosphate(5-) (NP0334101)

Jump To Section:
IdentificationSpectraBioTaxonomyChemoTaxonomyPhysical propertiesLinksReferencesXML
Record Information
Version2.0
Created at2024-09-09 22:11:15 UTC
Updated at2024-09-09 22:11:16 UTC
NP-MRD IDNP0334101
Secondary Accession NumbersNone
Natural Product Identification
Common NameTriphosphate(5-)
DescriptionA human metabolite taken as a putative food compound of mammalian origin [HMDB]
Structure
Thumb
MOLSDFPDBSMILESInChI

MOL for NP0334101 (Triphosphate(5-))


  Mrv1652305221921012D          

 13 12  0  0  0  0            999 V2000
   -1.6500   -1.4289    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   -0.5230   -1.1270    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   -1.9520   -0.3020    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500    1.4289    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    1.9520    0.3020    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    0.5230    1.1270    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -0.8250    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   -0.0000    0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8250   -0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8250    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2375   -0.7145    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    1.2375    0.7145    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
 11  1  1  0  0  0  0
 11  2  1  0  0  0  0
 11  3  2  0  0  0  0
 11  9  1  0  0  0  0
 12  4  1  0  0  0  0
 12  5  1  0  0  0  0
 12  6  2  0  0  0  0
 12 10  1  0  0  0  0
 13  7  1  0  0  0  0
 13  8  2  0  0  0  0
 13  9  1  0  0  0  0
 13 10  1  0  0  0  0
M  CHG  5   1  -1   2  -1   4  -1   5  -1   7  -1
M  END
Download

3D MOL for NP0334101 (Triphosphate(5-))

Download
3D SDF for NP0334101 (Triphosphate(5-))

  Mrv1652305221921012D          

 13 12  0  0  0  0            999 V2000
   -1.6500   -1.4289    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   -0.5230   -1.1270    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   -1.9520   -0.3020    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500    1.4289    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    1.9520    0.3020    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    0.5230    1.1270    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -0.8250    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   -0.0000    0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8250   -0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8250    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2375   -0.7145    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    1.2375    0.7145    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
 11  1  1  0  0  0  0
 11  2  1  0  0  0  0
 11  3  2  0  0  0  0
 11  9  1  0  0  0  0
 12  4  1  0  0  0  0
 12  5  1  0  0  0  0
 12  6  2  0  0  0  0
 12 10  1  0  0  0  0
 13  7  1  0  0  0  0
 13  8  2  0  0  0  0
 13  9  1  0  0  0  0
 13 10  1  0  0  0  0
M  CHG  5   1  -1   2  -1   4  -1   5  -1   7  -1
M  END
> <DATABASE_ID>
NP0334101

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[O-]P([O-])(=O)OP([O-])(=O)OP([O-])([O-])=O

> <INCHI_IDENTIFIER>
InChI=1S/H5O10P3/c1-11(2,3)9-13(7,8)10-12(4,5)6/h(H,7,8)(H2,1,2,3)(H2,4,5,6)/p-5

> <INCHI_KEY>
UNXRWKVEANCORM-UHFFFAOYSA-I

> <FORMULA>
O10P3

> <MOLECULAR_WEIGHT>
252.9153

> <EXACT_MASS>
252.870430756

> <JCHEM_ACCEPTOR_COUNT>
8

> <JCHEM_ATOM_COUNT>
13

> <JCHEM_AVERAGE_POLARIZABILITY>
13.05129383947348

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
-5

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_LOGP>
-1.8637007806666663

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-4

> <JCHEM_PKA>
2.4501601277213587

> <JCHEM_PKA_STRONGEST_ACIDIC>
0.8897367049259062

> <JCHEM_POLAR_SURFACE_AREA>
184.96999999999997

> <JCHEM_REFRACTIVITY>
30.789200000000015

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <JCHEM_VEBER_RULE>
0

$$$$

Download
3D-SDF for NP0334101 (Triphosphate(5-))
Download
PDB for NP0334101 (Triphosphate(5-))
HEADER    PROTEIN                                 22-MAY-19   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   22-MAY-19         0                                  
HETATM    1  O   UNK     0      -3.080  -2.667   0.000  0.00  0.00           O-1
HETATM    2  O   UNK     0      -0.976  -2.104   0.000  0.00  0.00           O-1
HETATM    3  O   UNK     0      -3.644  -0.564   0.000  0.00  0.00           O+0
HETATM    4  O   UNK     0       3.080   2.667   0.000  0.00  0.00           O-1
HETATM    5  O   UNK     0       3.644   0.564   0.000  0.00  0.00           O-1
HETATM    6  O   UNK     0       0.976   2.104   0.000  0.00  0.00           O+0
HETATM    7  O   UNK     0       0.000  -1.540   0.000  0.00  0.00           O-1
HETATM    8  O   UNK     0      -0.000   1.540   0.000  0.00  0.00           O+0
HETATM    9  O   UNK     0      -1.540  -0.000   0.000  0.00  0.00           O+0
HETATM   10  O   UNK     0       1.540   0.000   0.000  0.00  0.00           O+0
HETATM   11  P   UNK     0      -2.310  -1.334   0.000  0.00  0.00           P+0
HETATM   12  P   UNK     0       2.310   1.334   0.000  0.00  0.00           P+0
HETATM   13  P   UNK     0       0.000   0.000   0.000  0.00  0.00           P+0
CONECT    1   11                                                            
CONECT    2   11                                                            
CONECT    3   11                                                            
CONECT    4   12                                                            
CONECT    5   12                                                            
CONECT    6   12                                                            
CONECT    7   13                                                            
CONECT    8   13                                                            
CONECT    9   11   13                                                       
CONECT   10   12   13                                                       
CONECT   11    1    2    3    9                                             
CONECT   12    4    5    6   10                                             
CONECT   13    7    8    9   10                                             
MASTER        0    0    0    0    0    0    0    0   13    0   24    0
END

Download
3D PDB for NP0334101 (Triphosphate(5-))
Download
SMILES for NP0334101 (Triphosphate(5-))
[O-]P([O-])(=O)OP([O-])(=O)OP([O-])([O-])=O
Download
INCHI for NP0334101 (Triphosphate(5-))
InChI=1S/H5O10P3/c1-11(2,3)9-13(7,8)10-12(4,5)6/h(H,7,8)(H2,1,2,3)(H2,4,5,6)/p-5
Download
View in JSmol
Synonyms
ValueSource
Catena-triphosphateChEBI
Inorganic triphosphateChEBI
P3O10(5-)ChEBI
TriphosphateChEBI
TripolyphosphateChEBI
Catena-triphosphoric acidGenerator
Inorganic triphosphoric acidGenerator
Triphosphoric acidGenerator
Tripolyphosphoric acidGenerator
Triphosphoric acid(5-)Generator
Bis(tetraoxidophosphato)dioxidophosphate(5-)HMDB
Triphoshoric acidHMDB
Triphosphate(5-)HMDB
Chemical FormulaO10P3
Average Mass252.9153 Da
Monoisotopic Mass252.87043 Da
IUPAC NameNot Available
Traditional NameNot Available
CAS Registry NumberNot Available
SMILES
[O-]P([O-])(=O)OP([O-])(=O)OP([O-])([O-])=O
InChI Identifier
InChI=1S/H5O10P3/c1-11(2,3)9-13(7,8)10-12(4,5)6/h(H,7,8)(H2,1,2,3)(H2,4,5,6)/p-5
InChI KeyUNXRWKVEANCORM-UHFFFAOYSA-I
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 inorganic compounds known as non-metal phosphates. These are inorganic non-metallic compounds containing a phosphate as its largest oxoanion.
KingdomInorganic compounds  
Super ClassHomogeneous non-metal compounds  
ClassNon-metal oxoanionic compounds  
Sub ClassNon-metal phosphates  
Direct ParentNon-metal phosphates  
Alternative Parents
Substituents
  • Non-metal phosphate
    • 

  • Inorganic oxide
Molecular FrameworkNot Available
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-1.9ChemAxon
pKa (Strongest Acidic)0.89ChemAxon
Physiological Charge-4ChemAxon
Hydrogen Acceptor Count8ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area184.97 ŲChemAxon
Rotatable Bond Count4ChemAxon
Refractivity30.79 m³·mol⁻¹ChemAxon
Polarizability13.05 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 IDFDB023159  
KNApSAcK IDNot Available
Chemspider IDNot Available
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound3440921  
PDB IDNot Available
ChEBI ID18036  
Good Scents IDNot Available
References
General ReferencesNot Available