NP-MRD: Showing NP-Card for 1D-Myo-inositol 3-phosphate (NP0334767)

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Record Information

Version

2.0

Created at

2024-09-10 19:52:28 UTC

Updated at

2024-09-10 19:52:28 UTC

NP-MRD ID

NP0334767

Secondary Accession Numbers

None

Natural Product Identification

Common Name

1D-Myo-inositol 3-phosphate

Description

1D-myo-Inositol 3-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. 1D-myo-Inositol 3-phosphate is an extremely weak basic (essentially neutral) compound (based on its pKa). 1D-myo-Inositol 3-phosphate exists in all living organisms, ranging from bacteria to humans. Within humans, 1D-myo-inositol 3-phosphate participates in a number of enzymatic reactions. In particular, 1D-myo-inositol 3-phosphate can be converted into myo-inositol through the action of the enzyme inositol monophosphatase 1. In addition, 1D-myo-inositol 3-phosphate can be biosynthesized from 1D-myo-inositol 3,4-bisphosphate; which is mediated by the enzyme type I inositol 3,4-bisphosphate 4-phosphatase. In humans, 1D-myo-inositol 3-phosphate is involved in inositol metabolism.

Structure

MOL SDF PDB SMILES InChI


  Mrv0541 02231220522D          

 16 16  0  0  1  0            999 V2000
   13.3911   -3.0502    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   12.6766   -3.4627    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.1056   -4.2877    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.2476   -4.2877    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.1056   -5.9378    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.2476   -5.9378    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.6766   -6.7628    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.1056   -2.6377    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.9786   -2.3357    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.8036   -3.7646    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.6766   -4.2877    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3911   -4.7002    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   11.9622   -4.7002    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   13.3911   -5.5253    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   11.9622   -5.5253    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   12.6766   -5.9378    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  8  1  0  0  0  0
  1  9  1  0  0  0  0
  1 10  2  0  0  0  0
  2 11  1  0  0  0  0
 12  3  1  1  0  0  0
 13  4  1  6  0  0  0
 14  5  1  1  0  0  0
 15  6  1  1  0  0  0
  7 16  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
 12 14  1  0  0  0  0
 13 15  1  0  0  0  0
 14 16  1  0  0  0  0
 15 16  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0334767

> <DATABASE_NAME>
NP-MRD

> <SMILES>
OC1[C@H](O)[C@H](O)C(OP(O)(O)=O)[C@@H](O)[C@@H]1O

> <INCHI_IDENTIFIER>
InChI=1S/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?/m0/s1

> <INCHI_KEY>
INAPMGSXUVUWAF-LXOASSSBSA-N

> <FORMULA>
C6H13O9P

> <MOLECULAR_WEIGHT>
260.1358

> <EXACT_MASS>
260.029718526

> <JCHEM_ACCEPTOR_COUNT>
8

> <JCHEM_AVERAGE_POLARIZABILITY>
20.647787993272374

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
7

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

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

> <ALOGPS_LOGP>
-1.98

> <JCHEM_LOGP>
-3.9055756833333333

> <ALOGPS_LOGS>
-0.82

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
6.19411178891901

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.1625722061585537

> <JCHEM_PKA_STRONGEST_BASIC>
-3.645813019693807

> <JCHEM_POLAR_SURFACE_AREA>
167.91

> <JCHEM_REFRACTIVITY>
46.64789999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
3.95e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
[(2S,3R,5S,6S)-2,3,4,5,6-pentahydroxycyclohexyl]oxyphosphonic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 23-FEB-12   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   23-FEB-12         0                                  
HETATM    1  P   UNK     0      24.997  -5.694   0.000  0.00  0.00           P+0
HETATM    2  O   UNK     0      23.663  -6.464   0.000  0.00  0.00           O+0
HETATM    3  O   UNK     0      26.330  -8.004   0.000  0.00  0.00           O+0
HETATM    4  O   UNK     0      20.996  -8.004   0.000  0.00  0.00           O+0
HETATM    5  O   UNK     0      26.330 -11.084   0.000  0.00  0.00           O+0
HETATM    6  O   UNK     0      20.996 -11.084   0.000  0.00  0.00           O+0
HETATM    7  O   UNK     0      23.663 -12.624   0.000  0.00  0.00           O+0
HETATM    8  O   UNK     0      26.330  -4.924   0.000  0.00  0.00           O+0
HETATM    9  O   UNK     0      24.227  -4.360   0.000  0.00  0.00           O+0
HETATM   10  O   UNK     0      25.767  -7.027   0.000  0.00  0.00           O+0
HETATM   11  C   UNK     0      23.663  -8.004   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      24.997  -8.774   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      22.329  -8.774   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      24.997 -10.314   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      22.329 -10.314   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      23.663 -11.084   0.000  0.00  0.00           C+0
CONECT    1    2    8    9   10                                             
CONECT    2    1   11                                                       
CONECT    3   12                                                            
CONECT    4   13                                                            
CONECT    5   14                                                            
CONECT    6   15                                                            
CONECT    7   16                                                            
CONECT    8    1                                                            
CONECT    9    1                                                            
CONECT   10    1                                                            
CONECT   11    2   12   13                                                  
CONECT   12    3   11   14                                                  
CONECT   13    4   11   15                                                  
CONECT   14    5   12   16                                                  
CONECT   15    6   13   16                                                  
CONECT   16    7   14   15                                                  
MASTER        0    0    0    0    0    0    0    0   16    0   32    0
END

View in JSmol

Synonyms

Value	Source
1D-Myo-inositol 3-phosphoric acid	Generator
1D-Myo-inositol 3-monophosphate	HMDB
1l-Myo-inositol 1-phosphate	HMDB
D-Myo-inositol 3-monophosphate	HMDB
D-Myo-inositol 3-phosphate	HMDB
Inositol 3-monophosphate	HMDB
Inositol 3-phosphate	HMDB
L-Myo-inositol 1-phosphate	HMDB
Myo-inositol 3-monophosphate	HMDB
Myo-inositol 3-phosphate	HMDB
D-Myo-inositol-3-phosphate	HMDB
Inositol 3-phosphate, (-)-isomer	HMDB
Myoinositol 3-phosphate	HMDB

Chemical Formula

C₆H₁₃O₉P

Average Mass

260.1358 Da

Monoisotopic Mass

260.02972 Da

IUPAC Name

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

Traditional Name

[(2S,3R,5S,6S)-2,3,4,5,6-pentahydroxycyclohexyl]oxyphosphonic acid

CAS Registry Number

Not Available

SMILES

OC1[C@H](O)[C@H](O)C(OP(O)(O)=O)[C@@H](O)[C@@H]1O

InChI Identifier

InChI=1S/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?/m0/s1

InChI Key

INAPMGSXUVUWAF-LXOASSSBSA-N

Experimental Spectra

Not Available

Predicted Spectra

Not Available

Chemical Shift Submissions

Not Available

Species

Species of Origin

Not Available

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
Monoalkyl phosphate
Cyclohexanol
Alkyl phosphate
Phosphoric acid ester
Organic phosphoric acid derivative
Secondary alcohol
Polyol
Organic oxide
Hydrocarbon derivative
Aliphatic homomonocyclic compound

Molecular Framework

Aliphatic homomonocyclic compounds

External Descriptors

Not Available

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	-2	ALOGPS
logP	-3.9	ChemAxon
logS	-0.82	ALOGPS
pKa (Strongest Acidic)	1.16	ChemAxon
pKa (Strongest Basic)	-3.6	ChemAxon
Physiological Charge	-2	ChemAxon
Hydrogen Acceptor Count	8	ChemAxon
Hydrogen Donor Count	7	ChemAxon
Polar Surface Area	167.91 Å²	ChemAxon
Rotatable Bond Count	2	ChemAxon
Refractivity	46.65 m³·mol⁻¹	ChemAxon
Polarizability	20.65 Å³	ChemAxon
Number of Rings	1	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon