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Showing NP-Card for Inositol phosphate (NP0334717)

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Record Information
Version2.0
Created at2024-09-10 19:39:35 UTC
Updated at2024-09-10 19:39:36 UTC
NP-MRD IDNP0334717
Secondary Accession NumbersNone
Natural Product Identification
Common NameInositol phosphate
DescriptionInositol phosphate belongs to the class of organic compounds known as inositol phosphates. Inositol phosphates are compounds containing a phosphate group attached to an inositol (or cyclohexanehexol) moiety. Inositol phosphate was first documented in 2024 (PMID: 39213636). Based on a literature review a small amount of articles have been published on Inositol phosphate (PMID: 39273913) (PMID: 39273702) (PMID: 39255614) (PMID: 39234505).
Structure
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MOLSDFPDBSMILESInChI

MOL for NP0334717 (Inositol phosphate)


  Mrv2104 05252322112D          

 16 16  0  0  0  0            999 V2000
   -1.4283   -1.3863    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4259    0.2617    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4269   -1.3845    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0012   -2.2102    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7156   -0.1491    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.7157   -0.9741    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.0011   -1.3865    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.7132   -0.9741    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.7133   -0.1491    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.0012    0.2635    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.0011    1.0856    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4273    0.2633    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4268    1.0883    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2498    1.0877    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7126    1.5013    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8378    1.8014    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  5  6  1  0  0  0  0
  5 10  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
  6  1  1  6  0  0  0
  7  4  1  1  0  0  0
  8  3  1  6  0  0  0
  9  2  1  6  0  0  0
 10 11  1  6  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 13 15  1  0  0  0  0
 13 16  1  0  0  0  0
  5 12  1  1  0  0  0
M  END
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3D MOL for NP0334717 (Inositol phosphate)

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3D SDF for NP0334717 (Inositol phosphate)

  Mrv2104 05252322112D          

 16 16  0  0  0  0            999 V2000
   -1.4283   -1.3863    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4259    0.2617    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4269   -1.3845    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0012   -2.2102    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7156   -0.1491    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.7157   -0.9741    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.0011   -1.3865    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.7132   -0.9741    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.7133   -0.1491    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.0012    0.2635    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.0011    1.0856    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4273    0.2633    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4268    1.0883    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2498    1.0877    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7126    1.5013    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8378    1.8014    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  5  6  1  0  0  0  0
  5 10  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
  6  1  1  6  0  0  0
  7  4  1  1  0  0  0
  8  3  1  6  0  0  0
  9  2  1  6  0  0  0
 10 11  1  6  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 13 15  1  0  0  0  0
 13 16  1  0  0  0  0
  5 12  1  1  0  0  0
M  END
> <DATABASE_ID>
NP0334717

> <DATABASE_NAME>
NP-MRD

> <SMILES>
O[C@@H]1[C@@H](O)[C@H](O)[C@@H](OP(O)(O)=O)[C@H](O)[C@@H]1O

> <INCHI_IDENTIFIER>
InChI=1/C6H13O9P/c7-1-2(8)4(10)6(5(11)3(1)9)15-16(12,13)14/h1-11H,(H2,12,13,14)/t1-,2-,3-,4+,5-,6-/s2

> <INCHI_KEY>
INAPMGSXUVUWAF-JEJWLACNNA-N

> <FORMULA>
C6H13O9P

> <MOLECULAR_WEIGHT>
260.135

> <EXACT_MASS>
260.029718997

> <JCHEM_ACCEPTOR_COUNT>
8

> <JCHEM_ATOM_COUNT>
29

> <JCHEM_AVERAGE_POLARIZABILITY>
20.53812939717554

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
7

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
{[(1R,2R,3R,4R,5R,6S)-2,3,4,5,6-pentahydroxycyclohexyl]oxy}phosphonic acid

> <JCHEM_LOGP>
-3.9055756833333333

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
6.194111788919007

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.1625722061585555

> <JCHEM_PKA_STRONGEST_BASIC>
-3.6458130196938074

> <JCHEM_POLAR_SURFACE_AREA>
167.91

> <JCHEM_REFRACTIVITY>
46.6479

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
1D-myo-inositol 6-phosphate

> <JCHEM_VEBER_RULE>
0

$$$$

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3D-SDF for NP0334717 (Inositol phosphate)
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PDB for NP0334717 (Inositol phosphate)
HEADER    PROTEIN                                 25-MAY-23   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   25-MAY-23         0                                  
HETATM    1  O   UNK     0      -2.666  -2.588   0.000  0.00  0.00           O+0
HETATM    2  O   UNK     0       2.662   0.489   0.000  0.00  0.00           O+0
HETATM    3  O   UNK     0       2.664  -2.584   0.000  0.00  0.00           O+0
HETATM    4  O   UNK     0      -0.002  -4.126   0.000  0.00  0.00           O+0
HETATM    5  C   UNK     0      -1.336  -0.278   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -1.336  -1.818   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -0.002  -2.588   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       1.331  -1.818   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       1.331  -0.278   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      -0.002   0.492   0.000  0.00  0.00           C+0
HETATM   11  O   UNK     0      -0.002   2.026   0.000  0.00  0.00           O+0
HETATM   12  O   UNK     0      -2.664   0.491   0.000  0.00  0.00           O+0
HETATM   13  P   UNK     0      -2.663   2.031   0.000  0.00  0.00           P+0
HETATM   14  O   UNK     0      -4.200   2.030   0.000  0.00  0.00           O+0
HETATM   15  O   UNK     0      -1.330   2.802   0.000  0.00  0.00           O+0
HETATM   16  O   UNK     0      -3.431   3.363   0.000  0.00  0.00           O+0
CONECT    1    6                                                            
CONECT    2    9                                                            
CONECT    3    8                                                            
CONECT    4    7                                                            
CONECT    5    6   10   12                                                  
CONECT    6    5    7    1                                                  
CONECT    7    6    8    4                                                  
CONECT    8    7    9    3                                                  
CONECT    9    8   10    2                                                  
CONECT   10    5    9   11                                                  
CONECT   11   10                                                            
CONECT   12   13    5                                                       
CONECT   13   12   14   15   16                                             
CONECT   14   13                                                            
CONECT   15   13                                                            
CONECT   16   13                                                            
MASTER        0    0    0    0    0    0    0    0   16    0   32    0
END

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3D PDB for NP0334717 (Inositol phosphate)
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SMILES for NP0334717 (Inositol phosphate)
O[C@@H]1[C@@H](O)[C@H](O)[C@@H](OP(O)(O)=O)[C@H](O)[C@@H]1O
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INCHI for NP0334717 (Inositol phosphate)
InChI=1/C6H13O9P/c7-1-2(8)4(10)6(5(11)3(1)9)15-16(12,13)14/h1-11H,(H2,12,13,14)/t1-,2-,3-,4+,5-,6-/s2
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View in JSmol
Synonyms
ValueSource
Inositol phosphoric acidGenerator
Chemical FormulaC6H13O9P
Average Mass260.1350 Da
Monoisotopic Mass260.02972 Da
IUPAC Name{[(1R,2R,3R,4R,5R,6S)-2,3,4,5,6-pentahydroxycyclohexyl]oxy}phosphonic acid
Traditional Name1D-myo-inositol 6-phosphate
CAS Registry NumberNot Available
SMILES
O[C@@H]1[C@@H](O)[C@H](O)[C@@H](OP(O)(O)=O)[C@H](O)[C@@H]1O
InChI Identifier
InChI=1/C6H13O9P/c7-1-2(8)4(10)6(5(11)3(1)9)15-16(12,13)14/h1-11H,(H2,12,13,14)/t1-,2-,3-,4+,5-,6-/s2
InChI KeyINAPMGSXUVUWAF-JEJWLACNNA-N
Experimental Spectra
Not Available
Predicted Spectra
Not Available
Chemical Shift Submissions
Not Available
Species
Species of OriginNot Available
Chemical Taxonomy
DescriptionThis compound belongs to the class of organic compounds known as inositol phosphates. These are compounds containing a phosphate group attached to an inositol (or cyclohexanehexol) moiety.
KingdomOrganic compounds  
Super ClassOrganic oxygen compounds  
ClassOrganooxygen compounds  
Sub ClassAlcohols and polyols  
Direct ParentInositol phosphates  
Alternative Parents
Substituents
  • Inositol phosphate
    • 

  • Monoalkyl phosphate
    • 

  • Cyclohexanol
    • 

  • Alkyl phosphate
    • 

  • Phosphoric acid ester
    • 

  • Organic phosphoric acid derivative
    • 

  • Secondary alcohol
    • 

  • Polyol
    • 

  • Organic oxide
    • 

  • Hydrocarbon derivative
    • 

  • Aliphatic homomonocyclic compound
Molecular FrameworkAliphatic homomonocyclic 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-3.9ChemAxon
pKa (Strongest Acidic)1.16ChemAxon
pKa (Strongest Basic)-3.6ChemAxon
Physiological Charge-2ChemAxon
Hydrogen Acceptor Count8ChemAxon
Hydrogen Donor Count7ChemAxon
Polar Surface Area167.91 ŲChemAxon
Rotatable Bond Count2ChemAxon
Refractivity46.65 m³·mol⁻¹ChemAxon
Polarizability20.54 ųChemAxon
Number of Rings1ChemAxon
BioavailabilityYesChemAxon
Rule of FiveNoChemAxon
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 LinkInositol phosphate  
METLIN IDNot Available
PubChem CompoundNot Available
PDB IDNot Available
ChEBI IDNot Available
Good Scents IDNot Available
References
General References
  1. Sun J, Chang J, Guo Z, Sun H, Xu J, Liu X, Sun W: Proteomics Analysis of Renal Cell Line Caki-2 with AFMID Overexpression and Potential Biomarker Discovery in Urine. J Proteome Res. 2024 Aug 30. doi: 10.1021/acs.jproteome.4c00431. [PubMed:39213636  ] 
  2. Zhang H, Hui G, Gao G, Ali I, Tang M, Chen L, Zhong X, Jiang L, Liang T, Zhang X: Physiological and Proteomic Analysis of Various Priming on Rice Seed under Chilling Stress. Plants (Basel). 2024 Aug 30;13(17):2430. doi: 10.3390/plants13172430. [PubMed:39273913  ] 
  3. Leno-Duran E, Arrabal L, Roldan S, Medina I, Alcantara-Dominguez C, Garcia-Cabrera V, Saiz J, Barbas C, Sanchez MJ, Entrala-Bernal C, Fernandez-Rosado F, Lorente JA, Gutierrez-Rios P, Martinez-Gonzalez LJ: Identification of SYNJ1 in a Complex Case of Juvenile Parkinsonism Using a Multiomics Approach. Int J Mol Sci. 2024 Sep 9;25(17):9754. doi: 10.3390/ijms25179754. [PubMed:39273702  ] 
  4. Shao D, Abubakar AS, Chen J, Zhao H, Chen P, Chen K, Wang X, Shawai RS, Chen Y, Zhu A, Gao G: Physiological, molecular, and morphological adjustment to waterlogging stress in ramie and selection of waterlogging-tolerant varieties. Plant Physiol Biochem. 2024 Sep 6;216:109101. doi: 10.1016/j.plaphy.2024.109101. [PubMed:39255614  ] 
  5. Zhao X, Nie J, Zhou W, Zeng X, Sun X: The metabolomics changes in epididymal lumen fluid of CABS1 deficient male mice potentially contribute to sperm deformity. Front Endocrinol (Lausanne). 2024 Aug 21;15:1432612. doi:  10.3389/fendo.2024.1432612. eCollection 2024. [PubMed:39234505  ]