NP-MRD: Showing NP-Card for Disodium inosinate (NP0334048)

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Record Information

Version

2.0

Created at

2024-09-09 21:49:12 UTC

Updated at

2024-09-09 21:49:13 UTC

NP-MRD ID

NP0334048

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Disodium inosinate

Description

Flavour enhancer As it is a fairly expensive additive, it usually is not used independently of glutamic acid; if disodium inosinate is present in a list of ingredients but MSG does not appear to be, it is possible that glutamic acid is provided as part of another ingredient or is naturally occurring in another ingredient like tomatoes, Parmesan cheese or yeast extract. It is often added to foods in conjunction with disodium guanylate; the combination is known as disodium 5'-ribonucleotides.; Disodium inosinate (E631), chemical formula C10H11N2Na2O8P, is the disodium salt of inosinic acid. It is a food additive often found in instant noodles, potato chips, and a variety of other snacks. It is used as a flavor enhancer, in synergy with monosodium glutamate (also known as MSG; the sodium salt of glutamic acid) to provide the umami taste. It is mainly found in animals like pigs and fish.

Structure

MOL SDF PDB SMILES InChI


  Mrv2104 05252300212D          

 23 25  0  0  0  0            999 V2000
   -0.1435   -2.0486    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0701    1.1104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6284    1.5229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3984   -1.2640    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6411    1.9354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1831   -1.0091    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1831   -0.1841    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6411    1.1104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3556    2.3479    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3984    0.0709    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3556    0.6979    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.0701    1.9354    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1435    2.1904    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1435    0.8555    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8505   -1.4940    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8505    0.3009    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3556    3.1729    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1857   -4.2310    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2252   -3.7013    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3440   -3.1914    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6955   -2.6617    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0865   -0.5966    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4406   -3.4463    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
  1  4  1  0  0  0  0
  1 21  1  0  0  0  0
  2 11  2  0  0  0  0
  2 12  1  0  0  0  0
  3 13  2  0  0  0  0
  3 14  1  0  0  0  0
  4  6  1  0  0  0  0
  4 22  1  0  0  0  0
  5  8  2  0  0  0  0
  5  9  1  0  0  0  0
  5 13  1  0  0  0  0
  6  7  1  0  0  0  0
  6 15  1  0  0  0  0
  7 10  1  0  0  0  0
  7 16  1  0  0  0  0
  8 11  1  0  0  0  0
  8 14  1  0  0  0  0
  9 12  2  0  0  0  0
  9 17  1  0  0  0  0
 10 14  1  0  0  0  0
 10 22  1  0  0  0  0
 18 23  1  0  0  0  0
 19 23  1  0  0  0  0
 20 23  2  0  0  0  0
 21 23  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0334048

> <DATABASE_NAME>
NP-MRD

> <SMILES>
OC1C(COP(O)(O)=O)OC(C1O)N1C=NC2=C1N=CN=C2O

> <INCHI_IDENTIFIER>
InChI=1/C10H13N4O8P/c15-6-4(1-21-23(18,19)20)22-10(7(6)16)14-3-13-5-8(14)11-2-12-9(5)17/h2-4,6-7,10,15-16H,1H2,(H,11,12,17)(H2,18,19,20)

> <INCHI_KEY>
GRSZFWQUAKGDAV-UHFFFAOYNA-N

> <FORMULA>
C10H13N4O8P

> <MOLECULAR_WEIGHT>
348.208

> <EXACT_MASS>
348.047100393

> <JCHEM_ACCEPTOR_COUNT>
10

> <JCHEM_ATOM_COUNT>
36

> <JCHEM_AVERAGE_POLARIZABILITY>
29.23502243155847

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
{[3,4-dihydroxy-5-(6-hydroxy-9H-purin-9-yl)oxolan-2-yl]methoxy}phosphonic acid

> <JCHEM_LOGP>
-2.0508332572570502

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
6.250522581419261

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.3291559688003627

> <JCHEM_PKA_STRONGEST_BASIC>
0.5549425042512167

> <JCHEM_POLAR_SURFACE_AREA>
180.28

> <JCHEM_REFRACTIVITY>
71.349

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <JCHEM_TRADITIONAL_IUPAC>
inosinic acid

> <JCHEM_VEBER_RULE>
0

$$$$

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  C   UNK     0      -0.268  -3.824   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       3.864   2.073   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -1.173   2.843   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -0.744  -2.359   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       1.197   3.613   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -2.208  -1.884   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -2.208  -0.344   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       1.197   2.073   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       2.530   4.383   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      -0.744   0.132   0.000  0.00  0.00           C+0
HETATM   11  N   UNK     0       2.530   1.303   0.000  0.00  0.00           N+0
HETATM   12  N   UNK     0       3.864   3.613   0.000  0.00  0.00           N+0
HETATM   13  N   UNK     0      -0.268   4.089   0.000  0.00  0.00           N+0
HETATM   14  N   UNK     0      -0.268   1.597   0.000  0.00  0.00           N+0
HETATM   15  O   UNK     0      -3.454  -2.789   0.000  0.00  0.00           O+0
HETATM   16  O   UNK     0      -3.454   0.562   0.000  0.00  0.00           O+0
HETATM   17  O   UNK     0       2.530   5.923   0.000  0.00  0.00           O+0
HETATM   18  O   UNK     0      -0.347  -7.898   0.000  0.00  0.00           O+0
HETATM   19  O   UNK     0      -2.287  -6.909   0.000  0.00  0.00           O+0
HETATM   20  O   UNK     0       0.642  -5.957   0.000  0.00  0.00           O+0
HETATM   21  O   UNK     0      -1.298  -4.969   0.000  0.00  0.00           O+0
HETATM   22  O   UNK     0       0.161  -1.114   0.000  0.00  0.00           O+0
HETATM   23  P   UNK     0      -0.822  -6.433   0.000  0.00  0.00           P+0
CONECT    1    4   21                                                       
CONECT    2   11   12                                                       
CONECT    3   13   14                                                       
CONECT    4    1    6   22                                                  
CONECT    5    8    9   13                                                  
CONECT    6    4    7   15                                                  
CONECT    7    6   10   16                                                  
CONECT    8    5   11   14                                                  
CONECT    9    5   12   17                                                  
CONECT   10    7   14   22                                                  
CONECT   11    2    8                                                       
CONECT   12    2    9                                                       
CONECT   13    3    5                                                       
CONECT   14    3    8   10                                                  
CONECT   15    6                                                            
CONECT   16    7                                                            
CONECT   17    9                                                            
CONECT   18   23                                                            
CONECT   19   23                                                            
CONECT   20   23                                                            
CONECT   21    1   23                                                       
CONECT   22    4   10                                                       
CONECT   23   18   19   20   21                                             
MASTER        0    0    0    0    0    0    0    0   23    0   50    0
END

View in JSmol

Synonyms

Value	Source
Disodium inosinic acid	Generator

Chemical Formula

C₁₀H₁₃N₄O₈P

Average Mass

348.2080 Da

Monoisotopic Mass

348.04710 Da

IUPAC Name

{[3,4-dihydroxy-5-(6-hydroxy-9H-purin-9-yl)oxolan-2-yl]methoxy}phosphonic acid

Traditional Name

inosinic acid

CAS Registry Number

Not Available

SMILES

OC1C(COP(O)(O)=O)OC(C1O)N1C=NC2=C1N=CN=C2O

InChI Identifier

InChI=1/C10H13N4O8P/c15-6-4(1-21-23(18,19)20)22-10(7(6)16)14-3-13-5-8(14)11-2-12-9(5)17/h2-4,6-7,10,15-16H,1H2,(H,11,12,17)(H2,18,19,20)

InChI Key

GRSZFWQUAKGDAV-UHFFFAOYNA-N

Experimental Spectra

Not Available

Predicted Spectra

Not Available

Chemical Shift Submissions

Not Available

Species

Species of Origin

Not Available

Chemical Taxonomy

Description

This compound belongs to the class of organic compounds known as purine ribonucleoside monophosphates. These are nucleotides consisting of a purine base linked to a ribose to which one monophosphate group is attached.

Kingdom

Organic compounds

Super Class

Nucleosides, nucleotides, and analogues

Class

Purine nucleotides

Sub Class

Purine ribonucleotides

Direct Parent

Purine ribonucleoside monophosphates

Alternative Parents

Substituents

Purine ribonucleoside monophosphate
Pentose phosphate
Pentose-5-phosphate
Glycosyl compound
N-glycosyl compound
6-oxopurine
Hypoxanthine
Monosaccharide phosphate
Pentose monosaccharide
Imidazopyrimidine
Purine
Monoalkyl phosphate
Pyrimidone
Monosaccharide
N-substituted imidazole
Organic phosphoric acid derivative
Phosphoric acid ester
Alkyl phosphate
Pyrimidine
Tetrahydrofuran
Azole
Vinylogous amide
Heteroaromatic compound
Imidazole
Secondary alcohol
1,2-diol
Organoheterocyclic compound
Azacycle
Oxacycle
Organooxygen compound
Hydrocarbon derivative
Organic oxide
Organopnictogen compound
Organic nitrogen compound
Alcohol
Organic oxygen compound
Organonitrogen compound
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic 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	-2.1	ChemAxon
pKa (Strongest Acidic)	1.33	ChemAxon
pKa (Strongest Basic)	0.55	ChemAxon
Physiological Charge	-2	ChemAxon
Hydrogen Acceptor Count	10	ChemAxon
Hydrogen Donor Count	5	ChemAxon
Polar Surface Area	180.28 Å²	ChemAxon
Rotatable Bond Count	4	ChemAxon
Refractivity	71.35 m³·mol⁻¹	ChemAxon
Polarizability	29.24 Å³	ChemAxon
Number of Rings	3	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

External Links

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

Not Available

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Disodium inosinate

METLIN ID

Not Available

PubChem Compound

Not Available

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Reis Rocha RA, Reis Rocha LC, Ribeiro MN, Lima Ribeiro AP, Alves da Rocha R, Souza Carneiro JD: Effect of the food matrix on the capacity of flavor enhancers in intensifying salty taste. J Food Sci. 2021 Mar;86(3):1022-1032. doi: 10.1111/1750-3841.15634. Epub 2021 Feb 21. [PubMed:33615480 ]
Wang S, Lu D, Pang G: Construction of a Ginseng Root-Meristem Sensor and a Sensing Kinetics Study on the Main Nitrogen Nutrients. Sensors (Basel). 2021 Jan 20;21(3):681. doi: 10.3390/s21030681. [PubMed:33498310 ]
Li J, Zhong F, Spence C, Xia Y: Synergistic effect of combining umami substances enhances perceived saltiness. Food Res Int. 2024 Aug;189:114516. doi: 10.1016/j.foodres.2024.114516. Epub 2024 May 10. [PubMed:38876587 ]
Liu J, Cha YK, Choi Y, Lee SE, Wang G, Zhao S, Park TH, Liu Y, Hong S: Hydrogel-based Bioelectronic Tongue for the Evaluation of Umami Taste in Fermented Fish. ACS Sens. 2023 Jul 28;8(7):2750-2760. doi: 10.1021/acssensors.3c00646. Epub 2023 Jul 6. [PubMed:37409469 ]
Lu D, Liu D, Liu Y, Wang X, Liu Y, Yuan S, Ren R, Pang G: Comparative Study on the Sensing Kinetics of Carbon and Nitrogen Nutrients in Cancer Tissues and Normal Tissues Based Electrochemical Biosensors. Molecules. 2023 Feb 2;28(3):1453. doi: 10.3390/molecules28031453. [PubMed:36771115 ]

Showing NP-Card for Disodium inosinate (NP0334048)

MOL for NP0334048 (Disodium inosinate)

3D MOL for NP0334048 (Disodium inosinate)

3D SDF for NP0334048 (Disodium inosinate)

3D-SDF for NP0334048 (Disodium inosinate)

PDB for NP0334048 (Disodium inosinate)

3D PDB for NP0334048 (Disodium inosinate)

SMILES for NP0334048 (Disodium inosinate)

INCHI for NP0334048 (Disodium inosinate)

Structure for NP0334048 (Disodium inosinate)

3D Structure for NP0334048 (Disodium inosinate)