MiMeDB: Showing metabocard for 1D-myo-inositol 2,4,5-triphosphate (MMDBc0055194)

Record Information

Version

1.0

Status

Detected and Quantified

Creation Date

2022-06-17 19:45:56 UTC

Update Date

2022-08-12 20:09:16 UTC

Metabolite ID

MMDBc0055194

Metabolite Identification

Common Name

1D-myo-inositol 2,4,5-triphosphate

Description

Ins(2,4,5)P3 is also known as (2,4,5)ip(3). Based on a literature review a significant number of articles have been published on Ins(2,4,5)P3.

Structure

MOL SDF PDB SMILES InChI


  Mrv1652306172221452D          

 30 30  0  0  1  0            999 V2000
    1.4289    0.8250    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.7145    1.2375    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.4289   -0.0000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.1434    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    0.4125    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    2.4454    0.7145    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    3.2704   -0.7145    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    2.8875    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    0.1105    2.0625    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   -1.5395    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    0.4125    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   -1.0164    0.7145    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   -1.8414   -0.7145    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -0.0000    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    2.0625    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    0.0000    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    1.6500    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.6500    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000   -0.8250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -0.8250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    0.4125    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    0.4125    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  4  1  1  0  0  0  0
  4  3  1  0  0  0  0
  5  2  1  0  0  0  0
  6  3  1  0  0  0  0
  6  5  1  0  0  0  0
  1  7  1  6  0  0  0
  2  8  1  1  0  0  0
  3  9  1  6  0  0  0
  4 19  1  6  0  0  0
  5 20  1  1  0  0  0
  6 21  1  1  0  0  0
 22 10  1  0  0  0  0
 22 11  1  0  0  0  0
 22 12  2  0  0  0  0
 22 19  1  0  0  0  0
 23 13  1  0  0  0  0
 23 14  1  0  0  0  0
 23 15  2  0  0  0  0
 23 20  1  0  0  0  0
 24 16  1  0  0  0  0
 24 17  1  0  0  0  0
 24 18  2  0  0  0  0
 24 21  1  0  0  0  0
  1 25  1  1  0  0  0
  2 26  1  6  0  0  0
  3 27  1  1  0  0  0
  4 28  1  1  0  0  0
  5 29  1  1  0  0  0
  6 30  1  6  0  0  0
M  CHG  6  10  -1  11  -1  13  -1  14  -1  16  -1  17  -1
M  END


  Mrv1652306172221452D          

 30 30  0  0  1  0            999 V2000
    1.4289    0.8250    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.7145    1.2375    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.4289   -0.0000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.1434    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    0.4125    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    2.4454    0.7145    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    3.2704   -0.7145    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    2.8875    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    0.1105    2.0625    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   -1.5395    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    0.4125    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   -1.0164    0.7145    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   -1.8414   -0.7145    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -0.0000    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    2.0625    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    0.0000    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    1.6500    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.6500    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000   -0.8250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -0.8250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    0.4125    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    0.4125    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  4  1  1  0  0  0  0
  4  3  1  0  0  0  0
  5  2  1  0  0  0  0
  6  3  1  0  0  0  0
  6  5  1  0  0  0  0
  1  7  1  6  0  0  0
  2  8  1  1  0  0  0
  3  9  1  6  0  0  0
  4 19  1  6  0  0  0
  5 20  1  1  0  0  0
  6 21  1  1  0  0  0
 22 10  1  0  0  0  0
 22 11  1  0  0  0  0
 22 12  2  0  0  0  0
 22 19  1  0  0  0  0
 23 13  1  0  0  0  0
 23 14  1  0  0  0  0
 23 15  2  0  0  0  0
 23 20  1  0  0  0  0
 24 16  1  0  0  0  0
 24 17  1  0  0  0  0
 24 18  2  0  0  0  0
 24 21  1  0  0  0  0
  1 25  1  1  0  0  0
  2 26  1  6  0  0  0
  3 27  1  1  0  0  0
  4 28  1  1  0  0  0
  5 29  1  1  0  0  0
  6 30  1  6  0  0  0
M  CHG  6  10  -1  11  -1  13  -1  14  -1  16  -1  17  -1
M  END
> <DATABASE_ID>
MMDBc0055194

> <DATABASE_NAME>
MIME

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

> <INCHI_IDENTIFIER>
InChI=1S/C6H15O15P3/c7-1-2(8)5(20-23(13,14)15)6(21-24(16,17)18)3(9)4(1)19-22(10,11)12/h1-9H,(H2,10,11,12)(H2,13,14,15)(H2,16,17,18)/p-6/t1-,2-,3-,4-,5+,6+/m0/s1

> <INCHI_KEY>
MMWCIQZXVOZEGG-LKPKBOIGSA-H

> <FORMULA>
C6H9O15P3

> <MOLECULAR_WEIGHT>
414.048

> <EXACT_MASS>
413.918722063

> <JCHEM_ACCEPTOR_COUNT>
12

> <JCHEM_ATOM_COUNT>
33

> <JCHEM_AVERAGE_POLARIZABILITY>
27.688203386569576

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
-6

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(1R,2S,3S,4S,5S,6R)-2,3,5-trihydroxy-4,6-bis(phosphonooxy)cyclohexyl phosphate

> <JCHEM_LOGP>
-4.152707746

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-6

> <JCHEM_PKA>
1.0368235573274425

> <JCHEM_PKA_STRONGEST_ACIDIC>
0.5363206524866495

> <JCHEM_PKA_STRONGEST_BASIC>
-3.6688996734755257

> <JCHEM_POLAR_SURFACE_AREA>
277.95000000000005

> <JCHEM_REFRACTIVITY>
61.66350000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
(1R,2S,3S,4S,5S,6R)-2,3,5-trihydroxy-4,6-bis(phosphonooxy)cyclohexyl phosphate

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 17-JUN-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   17-JUN-22         0                                  
HETATM    1  C   UNK     0       2.667   1.540   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       1.334   2.310   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       1.334  -0.770   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       2.667  -0.000   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       0.000   1.540   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM    7  O   UNK     0       4.001   2.310   0.000  0.00  0.00           O+0
HETATM    8  O   UNK     0       1.334   3.850   0.000  0.00  0.00           O+0
HETATM    9  O   UNK     0       1.334  -2.310   0.000  0.00  0.00           O+0
HETATM   10  O   UNK     0       6.668   0.770   0.000  0.00  0.00           O-1
HETATM   11  O   UNK     0       4.565   1.334   0.000  0.00  0.00           O-1
HETATM   12  O   UNK     0       6.105  -1.334   0.000  0.00  0.00           O+0
HETATM   13  O   UNK     0      -1.334   5.390   0.000  0.00  0.00           O-1
HETATM   14  O   UNK     0       0.206   3.850   0.000  0.00  0.00           O-1
HETATM   15  O   UNK     0      -2.874   3.850   0.000  0.00  0.00           O+0
HETATM   16  O   UNK     0      -4.001   0.770   0.000  0.00  0.00           O-1
HETATM   17  O   UNK     0      -1.897   1.334   0.000  0.00  0.00           O-1
HETATM   18  O   UNK     0      -3.437  -1.334   0.000  0.00  0.00           O+0
HETATM   19  O   UNK     0       4.001  -0.770   0.000  0.00  0.00           O+0
HETATM   20  O   UNK     0      -1.334   2.310   0.000  0.00  0.00           O+0
HETATM   21  O   UNK     0      -1.334  -0.770   0.000  0.00  0.00           O+0
HETATM   22  P   UNK     0       5.335  -0.000   0.000  0.00  0.00           P+0
HETATM   23  P   UNK     0      -1.334   3.850   0.000  0.00  0.00           P+0
HETATM   24  P   UNK     0      -2.667   0.000   0.000  0.00  0.00           P+0
HETATM   25  H   UNK     0       2.667   3.080   0.000  0.00  0.00           H+0
HETATM   26  H   UNK     0       0.000   3.080   0.000  0.00  0.00           H+0
HETATM   27  H   UNK     0      -0.000  -1.540   0.000  0.00  0.00           H+0
HETATM   28  H   UNK     0       2.667  -1.540   0.000  0.00  0.00           H+0
HETATM   29  H   UNK     0       1.334   0.770   0.000  0.00  0.00           H+0
HETATM   30  H   UNK     0      -1.334   0.770   0.000  0.00  0.00           H+0
CONECT    1    2    4    7   25                                             
CONECT    2    1    5    8   26                                             
CONECT    3    4    6    9   27                                             
CONECT    4    1    3   19   28                                             
CONECT    5    2    6   20   29                                             
CONECT    6    3    5   21   30                                             
CONECT    7    1                                                            
CONECT    8    2                                                            
CONECT    9    3                                                            
CONECT   10   22                                                            
CONECT   11   22                                                            
CONECT   12   22                                                            
CONECT   13   23                                                            
CONECT   14   23                                                            
CONECT   15   23                                                            
CONECT   16   24                                                            
CONECT   17   24                                                            
CONECT   18   24                                                            
CONECT   19    4   22                                                       
CONECT   20    5   23                                                       
CONECT   21    6   24                                                       
CONECT   22   10   11   12   19                                             
CONECT   23   13   14   15   20                                             
CONECT   24   16   17   18   21                                             
CONECT   25    1                                                            
CONECT   26    2                                                            
CONECT   27    3                                                            
CONECT   28    4                                                            
CONECT   29    5                                                            
CONECT   30    6                                                            
MASTER        0    0    0    0    0    0    0    0   30    0   60    0
END

Synonyms

Value	Source
(2,4,5)IP(3)	MeSH
2,4,5-IP3	MeSH
Ins(2,4,5)p(3)	MeSH
Inositol 2,4,5-triphosphate	MeSH
Inositol 2,4,5-trisphosphate	MeSH
Inositol-2,4,5-trisphosphate	MeSH

Molecular Formula

C₆H₉O₁₅P₃

Average Mass

414.048

Monoisotopic Mass

413.918722063

IUPAC Name

(1R,2S,3S,4S,5S,6R)-2,3,5-trihydroxy-4,6-bis(phosphonooxy)cyclohexyl phosphate

Traditional Name

(1R,2S,3S,4S,5S,6R)-2,3,5-trihydroxy-4,6-bis(phosphonooxy)cyclohexyl phosphate

CAS Registry Number

Not Available

SMILES

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

InChI Identifier

InChI=1S/C6H15O15P3/c7-1-2(8)5(20-23(13,14)15)6(21-24(16,17)18)3(9)4(1)19-22(10,11)12/h1-9H,(H2,10,11,12)(H2,13,14,15)(H2,16,17,18)/p-6/t1-,2-,3-,4-,5+,6+/m0/s1

InChI Key

MMWCIQZXVOZEGG-LKPKBOIGSA-H

Chemical Taxonomy

Functional Ontology

Not Available

Physical Properties

State

Expected Solid

Predicted Properties

Property	Value	Source
logP	-4.2	ChemAxon
pKa (Strongest Acidic)	0.54	ChemAxon
pKa (Strongest Basic)	-3.7	ChemAxon
Physiological Charge	-6	ChemAxon
Hydrogen Acceptor Count	12	ChemAxon
Hydrogen Donor Count	3	ChemAxon
Polar Surface Area	277.95 Å²	ChemAxon
Rotatable Bond Count	6	ChemAxon
Refractivity	61.66 m³·mol⁻¹	ChemAxon
Polarizability	27.69 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

Spectra

Not Available

Biological Properties

Cellular Locations

Not Available

Biospecimen Locations

Not Available

Tissue Locations

Not Available

Associated OMIM IDs

114500 (Colorectal cancer)
610247 (Eosinophilic esophagitis)

Human Proteins and Enzymes

Protein ID	Protein Name	Protein Type	Uniprot ID	Species

Human Pathways

Pathways

Name	SMPDB/PathBank

Metabolic Reactions

Reactions

Reaction ID	Precursor	Product	Enzyme	Reaction Type	Data Source	Reference

Health Effects and Bioactivity

Health Outcome/Bioactivity	Metabolite Response/Effect	Evidence Type	Host and Biospecimen	Data Source	Reference

Microbial Sources

Superkingdom/Kingdom	Phylum	Total species	Hosts and Body Sites	Microbial Links
Bacteria	Proteobacteria	1

Exposure Sources

Host Biospecimen and Location

Host and Biospecimen	Status	Mean	Std	Min	Max	Units	Age	Sex	Health Condition	Data Source	Reference

External Links

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

10354680

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

23246906

PDB ID

Not Available

ChEBI ID

177296

Food Biomarker Ontology

Not Available

References

Synthesis Reference

Not Available

General References

Bansal P, Morgat A, Axelsen KB, Muthukrishnan V, Coudert E, Aimo L, Hyka-Nouspikel N, Gasteiger E, Kerhornou A, Neto TB, Pozzato M, Blatter MC, Ignatchenko A, Redaschi N, Bridge A: Rhea, the reaction knowledgebase in 2022. Nucleic Acids Res. 2022 Jan 7;50(D1):D693-D700. doi: 10.1093/nar/gkab1016. [PubMed:34755880 ]

Showing metabocard for 1D-myo-inositol 2,4,5-triphosphate (MMDBc0055194)

MOL for #<Metabolite:0x00007fdb012f96d8>

3D MOL for #<Metabolite:0x00007fdb012f96d8>

3D SDF for #<Metabolite:0x00007fdb012f96d8>

3D-SDF for #<Metabolite:0x00007fdb012f96d8>

PDB for #<Metabolite:0x00007fdb012f96d8>

3D PDB for #<Metabolite:0x00007fdb012f96d8>

SMILES for #<Metabolite:0x00007fdb012f96d8>

INCHI for #<Metabolite:0x00007fdb012f96d8>

Structure for #<Metabolite:0x00007fdb012f96d8>

3D Structure for #<Metabolite:0x00007fdb012f96d8>