NP-MRD: Showing NP-Card for Bisdiphosphoinositol tetrakisphosphate (NP0087464)

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Record Information

Version

2.0

Created at

2022-05-11 16:50:23 UTC

Updated at

2022-05-11 16:50:23 UTC

NP-MRD ID

NP0087464

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Bisdiphosphoinositol tetrakisphosphate

Description

Bisdiphosphoinositol tetrakisphosphate 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. Bisdiphosphoinositol tetrakisphosphate is an extremely strong acidic compound (based on its pKa). Within humans, bisdiphosphoinositol tetrakisphosphate participates in a number of enzymatic reactions. In particular, bisdiphosphoinositol tetrakisphosphate can be converted into 5-diphosphoinositol pentakisphosphate through the action of the enzyme diphosphoinositol polyphosphate phosphohydrolase 1. In addition, bisdiphosphoinositol tetrakisphosphate can be biosynthesized from 5-diphosphoinositol pentakisphosphate; which is mediated by the enzyme inositol hexakisphosphate and diphosphoinositol-pentakisphosphate kinase 1. In humans, bisdiphosphoinositol tetrakisphosphate is involved in inositol phosphate metabolism. Bisdiphosphoinositol tetrakisphosphate was first documented in 1998 (PMID: 9822604). A 1D-myo-inositol bis(diphosphate) tetrakisphosphate having the two diphospho groups located at positions 5 and 6 (PMID: 15316027).

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652306131918102D          

 44 44  0  0  0  0            999 V2000
10000.0062 9999.1648    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
10000.7210 9998.7525    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
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10001.4368 9999.1669    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
10001.1321 9998.0391    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
10001.4348 9999.9875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
10002.142610000.4143    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
10001.729410001.1256    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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10001.426710001.6490    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  1  0  0  0  0
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 12 40  1  0  0  0  0
M  END

     RDKit          3D

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M  END


  Mrv1652306131918102D          

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  7  8  2  0  0  0  0
  7  9  1  0  0  0  0
  7 10  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 12 14  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 16 18  1  0  0  0  0
 16 19  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 21 23  1  0  0  0  0
 21 24  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  2  0  0  0  0
 26 28  1  0  0  0  0
 29 30  1  0  0  0  0
 29 34  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
 33 34  1  0  0  0  0
 34 15  1  6  0  0  0
 30  6  1  6  0  0  0
 31 11  1  1  0  0  0
 32 25  1  6  0  0  0
 33 20  1  1  0  0  0
 29  1  1  6  0  0  0
 35 36  1  0  0  0  0
 36 37  2  0  0  0  0
 36 38  1  0  0  0  0
 36 39  1  0  0  0  0
 26 35  1  0  0  0  0
 40 41  1  0  0  0  0
 41 42  2  0  0  0  0
 41 43  1  0  0  0  0
 41 44  1  0  0  0  0
 12 40  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0087464

> <DATABASE_NAME>
NP-MRD

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

> <INCHI_IDENTIFIER>
InChI=1S/C6H20O30P8/c7-37(8,9)29-1-2(30-38(10,11)12)4(32-40(16,17)18)6(34-44(27,28)36-42(22,23)24)5(3(1)31-39(13,14)15)33-43(25,26)35-41(19,20)21/h1-6H,(H,25,26)(H,27,28)(H2,7,8,9)(H2,10,11,12)(H2,13,14,15)(H2,16,17,18)(H2,19,20,21)(H2,22,23,24)/t1-,2+,3-,4-,5+,6+/m1/s1

> <INCHI_KEY>
GXPFHIDIIMSLOF-YORTWTKJSA-N

> <FORMULA>
C6H20O30P8

> <MOLECULAR_WEIGHT>
819.9951

> <EXACT_MASS>
819.794031396

> <JCHEM_ACCEPTOR_COUNT>
22

> <JCHEM_ATOM_COUNT>
64

> <JCHEM_AVERAGE_POLARIZABILITY>
52.01316399613127

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
14

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
{[hydroxy({[(1S,2S,3R,4S,5R,6R)-2-{[hydroxy(phosphonooxy)phosphoryl]oxy}-3,4,5,6-tetrakis(phosphonooxy)cyclohexyl]oxy})phosphoryl]oxy}phosphonic acid

> <ALOGPS_LOGP>
0.55

> <JCHEM_LOGP>
-5.367002798

> <ALOGPS_LOGS>
-1.80

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-13

> <JCHEM_PKA>
0.5855570764413427

> <JCHEM_PKA_STRONGEST_ACIDIC>
0.14320305709445602

> <JCHEM_POLAR_SURFACE_AREA>
493.62000000000006

> <JCHEM_REFRACTIVITY>
122.7582

> <JCHEM_ROTATABLE_BOND_COUNT>
16

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.29e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
[hydroxy([(1S,2S,3R,4S,5R,6R)-2-{[hydroxy(phosphonooxy)phosphoryl]oxy}-3,4,5,6-tetrakis(phosphonooxy)cyclohexyl]oxy)phosphoryl]oxyphosphonic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 13-JUN-19   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   13-JUN-19         0                                  
HETATM    1  O   UNK     0    8666.6788665.108   0.000  0.00  0.00           O+0
HETATM    2  P   UNK     0    8668.0138664.338   0.000  0.00  0.00           P+0
HETATM    3  O   UNK     0    8667.2428663.006   0.000  0.00  0.00           O+0
HETATM    4  O   UNK     0    8669.3498665.112   0.000  0.00  0.00           O+0
HETATM    5  O   UNK     0    8668.7808663.006   0.000  0.00  0.00           O+0
HETATM    6  O   UNK     0    8669.3458666.643   0.000  0.00  0.00           O+0
HETATM    7  P   UNK     0    8670.6668667.440   0.000  0.00  0.00           P+0
HETATM    8  O   UNK     0    8669.8958668.768   0.000  0.00  0.00           O+0
HETATM    9  O   UNK     0    8672.0598666.628   0.000  0.00  0.00           O+0
HETATM   10  O   UNK     0    8671.4338668.768   0.000  0.00  0.00           O+0
HETATM   11  O   UNK     0    8669.3308669.745   0.000  0.00  0.00           O+0
HETATM   12  P   UNK     0    8669.3308671.283   0.000  0.00  0.00           P+0
HETATM   13  O   UNK     0    8667.7928671.283   0.000  0.00  0.00           O+0
HETATM   14  O   UNK     0    8668.5598672.616   0.000  0.00  0.00           O+0
HETATM   15  O   UNK     0    8664.0178666.643   0.000  0.00  0.00           O+0
HETATM   16  P   UNK     0    8664.0138665.103   0.000  0.00  0.00           P+0
HETATM   17  O   UNK     0    8662.4778665.101   0.000  0.00  0.00           O+0
HETATM   18  O   UNK     0    8665.3498664.337   0.000  0.00  0.00           O+0
HETATM   19  O   UNK     0    8663.2458663.771   0.000  0.00  0.00           O+0
HETATM   20  O   UNK     0    8664.0038669.699   0.000  0.00  0.00           O+0
HETATM   21  P   UNK     0    8662.6858668.904   0.000  0.00  0.00           P+0
HETATM   22  O   UNK     0    8663.4558667.579   0.000  0.00  0.00           O+0
HETATM   23  O   UNK     0    8661.2948669.714   0.000  0.00  0.00           O+0
HETATM   24  O   UNK     0    8661.9198667.579   0.000  0.00  0.00           O+0
HETATM   25  O   UNK     0    8666.6788671.259   0.000  0.00  0.00           O+0
HETATM   26  P   UNK     0    8665.3598672.055   0.000  0.00  0.00           P+0
HETATM   27  O   UNK     0    8666.1298673.380   0.000  0.00  0.00           O+0
HETATM   28  O   UNK     0    8664.5938673.380   0.000  0.00  0.00           O+0
HETATM   29  C   UNK     0    8666.6798666.645   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0    8668.0138667.415   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0    8668.0138668.955   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0    8666.6798669.725   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0    8665.3458668.955   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0    8665.3458667.415   0.000  0.00  0.00           C+0
HETATM   35  O   UNK     0    8663.9688671.244   0.000  0.00  0.00           O+0
HETATM   36  P   UNK     0    8662.6508672.039   0.000  0.00  0.00           P+0
HETATM   37  O   UNK     0    8663.4198673.365   0.000  0.00  0.00           O+0
HETATM   38  O   UNK     0    8661.2598671.229   0.000  0.00  0.00           O+0
HETATM   39  O   UNK     0    8661.8848673.365   0.000  0.00  0.00           O+0
HETATM   40  O   UNK     0    8670.6748672.028   0.000  0.00  0.00           O+0
HETATM   41  P   UNK     0    8671.9938671.233   0.000  0.00  0.00           P+0
HETATM   42  O   UNK     0    8671.2238669.907   0.000  0.00  0.00           O+0
HETATM   43  O   UNK     0    8673.3838672.043   0.000  0.00  0.00           O+0
HETATM   44  O   UNK     0    8672.7588669.907   0.000  0.00  0.00           O+0
CONECT    1    2   29                                                       
CONECT    2    1    3    4    5                                             
CONECT    3    2                                                            
CONECT    4    2                                                            
CONECT    5    2                                                            
CONECT    6    7   30                                                       
CONECT    7    6    8    9   10                                             
CONECT    8    7                                                            
CONECT    9    7                                                            
CONECT   10    7                                                            
CONECT   11   12   31                                                       
CONECT   12   11   13   14   40                                             
CONECT   13   12                                                            
CONECT   14   12                                                            
CONECT   15   16   34                                                       
CONECT   16   15   17   18   19                                             
CONECT   17   16                                                            
CONECT   18   16                                                            
CONECT   19   16                                                            
CONECT   20   21   33                                                       
CONECT   21   20   22   23   24                                             
CONECT   22   21                                                            
CONECT   23   21                                                            
CONECT   24   21                                                            
CONECT   25   26   32                                                       
CONECT   26   25   27   28   35                                             
CONECT   27   26                                                            
CONECT   28   26                                                            
CONECT   29   30   34    1                                                  
CONECT   30   29   31    6                                                  
CONECT   31   30   32   11                                                  
CONECT   32   31   33   25                                                  
CONECT   33   32   34   20                                                  
CONECT   34   29   33   15                                                  
CONECT   35   36   26                                                       
CONECT   36   35   37   38   39                                             
CONECT   37   36                                                            
CONECT   38   36                                                            
CONECT   39   36                                                            
CONECT   40   41   12                                                       
CONECT   41   40   42   43   44                                             
CONECT   42   41                                                            
CONECT   43   41                                                            
CONECT   44   41                                                            
MASTER        0    0    0    0    0    0    0    0   44    0   88    0
END

View in JSmol

Synonyms

Value	Source
Bis-diphosphoinositol tetrakisphosphate	ChEBI
Bis-diphosphoinositol tetrakisphosphoric acid	Generator
Bisdiphosphoinositol tetrakisphosphoric acid	Generator
Bis (diphospho)inositol tetrakisphosphate	HMDB
Diphosphoinositol tetrakisphosphate	HMDB

Chemical Formula

C₆H₂₀O₃₀P₈

Average Mass

819.9951 Da

Monoisotopic Mass

819.79403 Da

IUPAC Name

{[hydroxy({[(1S,2S,3R,4S,5R,6R)-2-{[hydroxy(phosphonooxy)phosphoryl]oxy}-3,4,5,6-tetrakis(phosphonooxy)cyclohexyl]oxy})phosphoryl]oxy}phosphonic acid

Traditional Name

[hydroxy([(1S,2S,3R,4S,5R,6R)-2-{[hydroxy(phosphonooxy)phosphoryl]oxy}-3,4,5,6-tetrakis(phosphonooxy)cyclohexyl]oxy)phosphoryl]oxyphosphonic acid

CAS Registry Number

Not Available

SMILES

OP(O)(=O)O[C@H]1[C@@H](OP(O)(O)=O)[C@@H](OP(O)(O)=O)[C@H](OP(O)(=O)OP(O)(O)=O)[C@@H](OP(O)(=O)OP(O)(O)=O)[C@@H]1OP(O)(O)=O

InChI Identifier

InChI=1S/C6H20O30P8/c7-37(8,9)29-1-2(30-38(10,11)12)4(32-40(16,17)18)6(34-44(27,28)36-42(22,23)24)5(3(1)31-39(13,14)15)33-43(25,26)35-41(19,20)21/h1-6H,(H,25,26)(H,27,28)(H2,7,8,9)(H2,10,11,12)(H2,13,14,15)(H2,16,17,18)(H2,19,20,21)(H2,22,23,24)/t1-,2+,3-,4-,5+,6+/m1/s1

InChI Key

GXPFHIDIIMSLOF-YORTWTKJSA-N

Experimental Spectra

Not Available

Predicted Spectra

Spectrum Type	Description	Depositor ID	Depositor Organization	Depositor	Deposition Date	View
1D NMR	¹³C NMR Spectrum (1D, 25 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 252 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 50 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 75 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 101 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 126 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 151 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 176 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 201 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 226 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum

Chemical Shift Submissions

Not Available

Species

Species of Origin

Species Name	Source	Reference
Anas platyrhynchos	FooDB	FooDB
Anatidae	FooDB	FooDB
Anser anser	FooDB	FooDB
Bison bison	FooDB	FooDB
Bos taurus	FooDB	FooDB
Bos taurus X Bison bison	FooDB	FooDB
Bubalus bubalis	FooDB	FooDB
Capra aegagrus hircus	FooDB	FooDB
Cervidae	FooDB	FooDB
Cervus canadensis	FooDB	FooDB
Columba	FooDB	FooDB
Columbidae	FooDB	FooDB
Dromaius novaehollandiae	FooDB	FooDB
Equus caballus	FooDB	FooDB
Gallus gallus	FooDB	FooDB
Lagopus muta	FooDB	FooDB
Leporidae	FooDB	FooDB
Lepus timidus	FooDB	FooDB
Melanitta fusca	FooDB	FooDB
Meleagris gallopavo	FooDB	FooDB
Numida meleagris	FooDB	FooDB
Odocoileus	FooDB	FooDB
Oryctolagus	FooDB	FooDB
Ovis aries	FooDB	FooDB
Phasianidae	FooDB	FooDB
Phasianus colchicus	FooDB	FooDB
Struthio camelus	FooDB	FooDB
Sus scrofa	FooDB	FooDB
Sus scrofa domestica	FooDB	FooDB

Chemical Taxonomy

Description

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.

Kingdom

Organic compounds

Super Class

Organic oxygen compounds

Class

Organooxygen compounds

Sub Class

Alcohols and polyols

Direct Parent

Inositol phosphates

Alternative Parents

Substituents

Inositol phosphate
Organic pyrophosphate
Monoalkyl phosphate
Alkyl phosphate
Phosphoric acid ester
Organic phosphoric acid derivative
Organic oxide
Hydrocarbon derivative
Aliphatic homomonocyclic compound

Molecular Framework

Aliphatic homomonocyclic compounds

External Descriptors

1D-myo-inositol bis(diphosphate) tetrakisphosphate (CHEBI:52965 )

Physical Properties

State

Not Available

Experimental Properties

Property	Value	Reference
Melting Point	Not Available	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	Not Available	Not Available
LogP	Not Available	Not Available

Predicted Properties

Property	Value	Source
logP	0.55	ALOGPS
logP	-5.4	ChemAxon
logS	-1.8	ALOGPS
pKa (Strongest Acidic)	0.14	ChemAxon
Physiological Charge	-13	ChemAxon
Hydrogen Acceptor Count	22	ChemAxon
Hydrogen Donor Count	14	ChemAxon
Polar Surface Area	493.62 Å²	ChemAxon
Rotatable Bond Count	16	ChemAxon
Refractivity	122.76 m³·mol⁻¹	ChemAxon
Polarizability	52.01 Å³	ChemAxon
Number of Rings	1	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

External Links

HMDB ID

HMDB0006230

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

FDB023850

KNApSAcK ID

Not Available

Chemspider ID

26333173

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

2265082

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

25245165

PDB ID

Not Available

ChEBI ID

52965

Good Scents ID

Not Available

References

General References

Pesesse X, Choi K, Zhang T, Shears SB: Signaling by higher inositol polyphosphates. Synthesis of bisdiphosphoinositol tetrakisphosphate ("InsP8") is selectively activated by hyperosmotic stress. J Biol Chem. 2004 Oct 15;279(42):43378-81. doi: 10.1074/jbc.C400286200. Epub 2004 Aug 16. [PubMed:15316027 ]
Safrany ST, Caffrey JJ, Yang X, Bembenek ME, Moyer MB, Burkhart WA, Shears SB: A novel context for the 'MutT' module, a guardian of cell integrity, in a diphosphoinositol polyphosphate phosphohydrolase. EMBO J. 1998 Nov 16;17(22):6599-607. doi: 10.1093/emboj/17.22.6599. [PubMed:9822604 ]

Showing NP-Card for Bisdiphosphoinositol tetrakisphosphate (NP0087464)

MOL for NP0087464 (Bisdiphosphoinositol tetrakisphosphate)

3D MOL for NP0087464 (Bisdiphosphoinositol tetrakisphosphate)

3D SDF for NP0087464 (Bisdiphosphoinositol tetrakisphosphate)

3D-SDF for NP0087464 (Bisdiphosphoinositol tetrakisphosphate)

PDB for NP0087464 (Bisdiphosphoinositol tetrakisphosphate)

3D PDB for NP0087464 (Bisdiphosphoinositol tetrakisphosphate)

SMILES for NP0087464 (Bisdiphosphoinositol tetrakisphosphate)

INCHI for NP0087464 (Bisdiphosphoinositol tetrakisphosphate)

Structure for NP0087464 (Bisdiphosphoinositol tetrakisphosphate)

3D Structure for NP0087464 (Bisdiphosphoinositol tetrakisphosphate)