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Showing NP-Card for 1-Phosphatidyl-1D-myo-inositol 3-phosphate (NP0334726)

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Record Information
Version2.0
Created at2024-09-10 19:41:53 UTC
Updated at2024-09-10 19:41:53 UTC
NP-MRD IDNP0334726
Secondary Accession NumbersNone
Natural Product Identification
Common Name1-Phosphatidyl-1D-myo-inositol 3-phosphate
Description1-Phosphatidyl-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. 1-Phosphatidyl-1D-myo-inositol 3-phosphate was first documented in 2023 (PMID: 37315361). Based on a literature review very few articles have been published on 1-Phosphatidyl-1D-myo-inositol 3-phosphate.
Structure
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MOLSDFPDBSMILESInChI

MOL for NP0334726 (1-Phosphatidyl-1D-myo-inositol 3-phosphate)

HMDB03850.mol
  Mrv2104 05252322142D          

 29 29  0  0  0  0            999 V2000
   -1.7318   -0.8227    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.7341   -1.6477    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.0208   -2.0622    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.3052   -1.6517    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.3028   -0.8267    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.0162   -0.4122    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.0162    0.4128    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4463   -0.4102    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4486   -2.0602    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4093   -2.0642    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.3011    0.8257    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7126    1.5385    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1124    0.1095    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4134    1.2382    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4134    2.0601    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1303    2.4741    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.8472    2.0602    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5604    2.4720    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2755    2.0591    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5604    3.2963    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1303    3.2963    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8460    3.7095    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.4486   -2.8845    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2755   -2.8845    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6255   -2.8845    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4486   -3.7095    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
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  5  6  1  0  0  0  0
  6  1  1  0  0  0  0
  6  7  1  1  0  0  0
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  2  9  1  1  0  0  0
  4 10  1  1  0  0  0
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  9 26  1  0  0  0  0
 26 27  1  0  0  0  0
 26 28  2  0  0  0  0
 26 29  1  0  0  0  0
M  END
Download

3D MOL for NP0334726 (1-Phosphatidyl-1D-myo-inositol 3-phosphate)

Download
3D SDF for NP0334726 (1-Phosphatidyl-1D-myo-inositol 3-phosphate)
HMDB03850.mol
  Mrv2104 05252322142D          

 29 29  0  0  0  0            999 V2000
   -1.7318   -0.8227    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.7341   -1.6477    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.0208   -2.0622    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.3052   -1.6517    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.3028   -0.8267    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.0162   -0.4122    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.0162    0.4128    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4463   -0.4102    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4486   -2.0602    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4093   -2.0642    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4116   -0.4142    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0208   -2.8872    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3011    0.8257    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7126    1.5385    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1124    0.1095    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4134    1.2382    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4134    2.0601    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1303    2.4741    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.8472    2.0602    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5604    2.4720    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2755    2.0591    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5604    3.2963    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1303    3.2963    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8460    3.7095    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4170    3.7081    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4486   -2.8845    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2755   -2.8845    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6255   -2.8845    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4486   -3.7095    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  1  1  0  0  0  0
  6  7  1  1  0  0  0
  1  8  1  1  0  0  0
  2  9  1  1  0  0  0
  4 10  1  1  0  0  0
  5 11  1  6  0  0  0
  3 12  1  6  0  0  0
  7 13  1  0  0  0  0
 13 14  1  0  0  0  0
 13 15  2  0  0  0  0
 13 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 20 22  2  0  0  0  0
 18 23  1  6  0  0  0
 23 24  2  0  0  0  0
 23 25  1  0  0  0  0
  9 26  1  0  0  0  0
 26 27  1  0  0  0  0
 26 28  2  0  0  0  0
 26 29  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0334726

> <DATABASE_NAME>
NP-MRD

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

> <INCHI_IDENTIFIER>
InChI=1/C11H20O16P2/c12-4(13)1-3(11(18)19)2-25-29(23,24)27-10-7(16)5(14)6(15)9(8(10)17)26-28(20,21)22/h3,5-10,14-17H,1-2H2,(H,12,13)(H,18,19)(H,23,24)(H2,20,21,22)/t3-,5+,6+,7-,8-,9-,10+/s2

> <INCHI_KEY>
YKMGQFUXYYTRLF-RDWXBEKKNA-N

> <FORMULA>
C11H20O16P2

> <MOLECULAR_WEIGHT>
470.213

> <EXACT_MASS>
470.02265856

> <JCHEM_ACCEPTOR_COUNT>
13

> <JCHEM_ATOM_COUNT>
49

> <JCHEM_AVERAGE_POLARIZABILITY>
36.81643691660153

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
9

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

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

> <JCHEM_LOGP>
-4.268871769

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-5

> <JCHEM_PKA>
1.9232796866669708

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.0773571014398031

> <JCHEM_PKA_STRONGEST_BASIC>
-3.666949451764745

> <JCHEM_POLAR_SURFACE_AREA>
278.03999999999996

> <JCHEM_REFRACTIVITY>
83.62799999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
10

> <JCHEM_RULE_OF_FIVE>
0

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

> <JCHEM_VEBER_RULE>
0

$$$$

Download
3D-SDF for NP0334726 (1-Phosphatidyl-1D-myo-inositol 3-phosphate)
Download
PDB for NP0334726 (1-Phosphatidyl-1D-myo-inositol 3-phosphate)
HEADER    PROTEIN                                 25-MAY-23   NONE
TITLE     NULL                                                        
COMPND    MOLECULE: HMDB03850.mol                                     
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   25-MAY-23         0                                  
HETATM    1  C   UNK     0      -3.233  -1.536   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -3.237  -3.076   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -1.905  -3.849   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -0.570  -3.083   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -0.565  -1.543   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -1.897  -0.769   0.000  0.00  0.00           C+0
HETATM    7  O   UNK     0      -1.897   0.771   0.000  0.00  0.00           O+0
HETATM    8  O   UNK     0      -4.566  -0.766   0.000  0.00  0.00           O+0
HETATM    9  O   UNK     0      -4.571  -3.846   0.000  0.00  0.00           O+0
HETATM   10  O   UNK     0       0.764  -3.853   0.000  0.00  0.00           O+0
HETATM   11  O   UNK     0       0.768  -0.773   0.000  0.00  0.00           O+0
HETATM   12  O   UNK     0      -1.905  -5.389   0.000  0.00  0.00           O+0
HETATM   13  P   UNK     0      -0.562   1.541   0.000  0.00  0.00           P+0
HETATM   14  O   UNK     0      -1.330   2.872   0.000  0.00  0.00           O+0
HETATM   15  O   UNK     0       0.210   0.204   0.000  0.00  0.00           O+0
HETATM   16  O   UNK     0       0.772   2.311   0.000  0.00  0.00           O+0
HETATM   17  C   UNK     0       0.772   3.846   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       2.110   4.618   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       3.448   3.846   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       4.779   4.614   0.000  0.00  0.00           C+0
HETATM   21  O   UNK     0       6.114   3.844   0.000  0.00  0.00           O+0
HETATM   22  O   UNK     0       4.779   6.153   0.000  0.00  0.00           O+0
HETATM   23  C   UNK     0       2.110   6.153   0.000  0.00  0.00           C+0
HETATM   24  O   UNK     0       3.446   6.924   0.000  0.00  0.00           O+0
HETATM   25  O   UNK     0       0.778   6.922   0.000  0.00  0.00           O+0
HETATM   26  P   UNK     0      -4.571  -5.384   0.000  0.00  0.00           P+0
HETATM   27  O   UNK     0      -6.114  -5.384   0.000  0.00  0.00           O+0
HETATM   28  O   UNK     0      -3.034  -5.384   0.000  0.00  0.00           O+0
HETATM   29  O   UNK     0      -4.571  -6.924   0.000  0.00  0.00           O+0
CONECT    1    2    6    8                                                  
CONECT    2    1    3    9                                                  
CONECT    3    2    4   12                                                  
CONECT    4    3    5   10                                                  
CONECT    5    4    6   11                                                  
CONECT    6    5    1    7                                                  
CONECT    7    6   13                                                       
CONECT    8    1                                                            
CONECT    9    2   26                                                       
CONECT   10    4                                                            
CONECT   11    5                                                            
CONECT   12    3                                                            
CONECT   13    7   14   15   16                                             
CONECT   14   13                                                            
CONECT   15   13                                                            
CONECT   16   13   17                                                       
CONECT   17   16   18                                                       
CONECT   18   17   19   23                                                  
CONECT   19   18   20                                                       
CONECT   20   19   21   22                                                  
CONECT   21   20                                                            
CONECT   22   20                                                            
CONECT   23   18   24   25                                                  
CONECT   24   23                                                            
CONECT   25   23                                                            
CONECT   26    9   27   28   29                                             
CONECT   27   26                                                            
CONECT   28   26                                                            
CONECT   29   26                                                            
MASTER        0    0    0    0    0    0    0    0   29    0   58    0
END

Download
3D PDB for NP0334726 (1-Phosphatidyl-1D-myo-inositol 3-phosphate)
Download
SMILES for NP0334726 (1-Phosphatidyl-1D-myo-inositol 3-phosphate)
O[C@H]1[C@H](O)[C@@H](OP(O)(O)=O)[C@@H](O)[C@@H](OP(O)(=O)OC[C@@H](CC(O)=O)C(O)=O)[C@@H]1O
Download
INCHI for NP0334726 (1-Phosphatidyl-1D-myo-inositol 3-phosphate)
InChI=1/C11H20O16P2/c12-4(13)1-3(11(18)19)2-25-29(23,24)27-10-7(16)5(14)6(15)9(8(10)17)26-28(20,21)22/h3,5-10,14-17H,1-2H2,(H,12,13)(H,18,19)(H,23,24)(H2,20,21,22)/t3-,5+,6+,7-,8-,9-,10+/s2
Download
View in JSmol
Synonyms
ValueSource
1-Phosphatidyl-1D-myo-inositol 3-phosphoric acidGenerator
Chemical FormulaC11H20O16P2
Average Mass470.2130 Da
Monoisotopic Mass470.02266 Da
IUPAC Name(2R)-2-({[hydroxy({[(1S,2R,3S,4S,5R,6R)-2,3,4,6-tetrahydroxy-5-(phosphonooxy)cyclohexyl]oxy})phosphoryl]oxy}methyl)butanedioic acid
Traditional Name(2R)-2-({[hydroxy([(1S,2R,3S,4S,5R,6R)-2,3,4,6-tetrahydroxy-5-(phosphonooxy)cyclohexyl]oxy)phosphoryl]oxy}methyl)butanedioic acid
CAS Registry NumberNot Available
SMILES
O[C@H]1[C@H](O)[C@@H](OP(O)(O)=O)[C@@H](O)[C@@H](OP(O)(=O)OC[C@@H](CC(O)=O)C(O)=O)[C@@H]1O
InChI Identifier
InChI=1/C11H20O16P2/c12-4(13)1-3(11(18)19)2-25-29(23,24)27-10-7(16)5(14)6(15)9(8(10)17)26-28(20,21)22/h3,5-10,14-17H,1-2H2,(H,12,13)(H,18,19)(H,23,24)(H2,20,21,22)/t3-,5+,6+,7-,8-,9-,10+/s2
InChI KeyYKMGQFUXYYTRLF-RDWXBEKKNA-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
    • 

  • Cyclohexanol
    • 

  • Monoalkyl phosphate
    • 

  • Dialkyl phosphate
    • 

  • Alkyl phosphate
    • 

  • Phosphoric acid ester
    • 

  • Organic phosphoric acid derivative
    • 

  • Dicarboxylic acid or derivatives
    • 

  • Fatty acid
    • 

  • Secondary alcohol
    • 

  • Polyol
    • 

  • Carboxylic acid
    • 

  • Carboxylic acid derivative
    • 

  • Carbonyl group
    • 

  • Organic oxide
    • 

  • Hydrocarbon derivative
    • 

  • Aliphatic homomonocyclic compound
Molecular FrameworkAliphatic homomonocyclic 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-4.3ChemAxon
pKa (Strongest Acidic)1.08ChemAxon
pKa (Strongest Basic)-3.7ChemAxon
Physiological Charge-5ChemAxon
Hydrogen Acceptor Count13ChemAxon
Hydrogen Donor Count9ChemAxon
Polar Surface Area278.04 ŲChemAxon
Rotatable Bond Count10ChemAxon
Refractivity83.63 m³·mol⁻¹ChemAxon
Polarizability36.82 ųChemAxon
Number of Rings1ChemAxon
BioavailabilityNoChemAxon
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 LinkNot Available
METLIN IDNot Available
PubChem CompoundNot Available
PDB IDNot Available
ChEBI IDNot Available
Good Scents IDNot Available
References
General References
  1. Zhang J, Diao F, Hao B, Xu L, Jia B, Hou Y, Ding S, Guo W: Multiomics reveals Claroideoglomus etunicatum regulates plant hormone signal transduction, photosynthesis and La compartmentalization in maize to promote growth under La stress. Ecotoxicol Environ Saf. 2023 Jun 12;262:115128. doi:  10.1016/j.ecoenv.2023.115128. [PubMed:37315361  ]