NP-MRD: Showing NP-Card for Gum arabic (NP0333807)

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Record Information

Version

2.0

Created at

2024-09-09 20:38:14 UTC

Updated at

2024-09-09 20:38:14 UTC

NP-MRD ID

NP0333807

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Gum arabic

Description

Stabiliser for soft drink and flavour emulsions; encapsulating agent to protect lipid or liposoluble materials that are sensitive to decomposition; texturising or filming agent in confectionary; gelling agent or carrier in reduced calorie applications; clarification and stabilising aid in wines Gum arabic, also known as gum acacia, chaar gund or char goond, is a natural gum made of hardened sap taken from two species of the acacia tree; Acacia senegal and Acacia seyal. The gum is harvested commercially from wild trees throughout the Sahel from Senegal and Sudan to Somalia, although it has been historically cultivated in Arabia and West Asia. Gum arabic is a complex mixture of polysaccharides and glycoproteins that is used primarily in the food industry as a stabilizer. It is edible and has E number E414. Gum arabic is a key ingredient in traditional lithography and is used in printing, paint production, glue, cosmetics and various industrial applications, including viscosity control in inks and in textile industries, although cheaper materials compete with it for many of these roles.; It is an important ingredient in shoe polish, and can be used in making homemade incense cones. It is also used as a lickable adhesive, for example on postage stamps and cigarette papers. Printers employ it to stop oxidation of aluminium printing plates in the interval between processing of the plate and its use on a printing press[citation needed].

Structure

MOL SDF PDB SMILES InChI


  Mrv1533007141517452D          

 21 20  0  0  0  0            999 V2000
    5.7158    7.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013    7.0125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302    7.0125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    7.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4315    7.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4315    8.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447    7.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7171    7.0125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7171    8.6625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    7.0125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592    7.0125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0026    7.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0026    8.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    7.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2881    7.0125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5737    7.4250    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.2881    8.6625    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    2.1434    7.0125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    8.2500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.2881    6.1875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5737    9.0750    0.0000 Na  0  3  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  3  1  1  0  0  0  0
  4  2  1  0  0  0  0
  6  5  2  0  0  0  0
  7  3  1  0  0  0  0
  8  5  1  0  0  0  0
  9  6  1  0  0  0  0
 10  4  1  0  0  0  0
 11  7  1  0  0  0  0
 12  8  2  0  0  0  0
 13  9  2  0  0  0  0
 13 12  1  0  0  0  0
 14 10  1  0  0  0  0
 15 12  1  0  0  0  0
 16 11  1  0  0  0  0
 16 15  2  0  0  0  0
 17 13  1  0  0  0  0
 18 14  2  0  0  0  0
 19 14  1  0  0  0  0
 20 15  1  0  0  0  0
M  CHG  2  17  -1  21   1
M  END
> <DATABASE_ID>
NP0333807

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[Na+].OC(=O)CCCCCCC\N=C(/O)C1=CC=CC=C1[O-]

> <INCHI_IDENTIFIER>
InChI=1S/C15H21NO4.Na/c17-13-9-6-5-8-12(13)15(20)16-11-7-3-1-2-4-10-14(18)19;/h5-6,8-9,17H,1-4,7,10-11H2,(H,16,20)(H,18,19);/q;+1/p-1

> <INCHI_KEY>
UOENJXXSKABLJL-UHFFFAOYSA-M

> <FORMULA>
C15H20NNaO4

> <MOLECULAR_WEIGHT>
301.318

> <EXACT_MASS>
301.12900241

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
41

> <JCHEM_AVERAGE_POLARIZABILITY>
31.02106325944181

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
sodium 2-[(7-carboxyheptyl)-C-hydroxycarbonimidoyl]benzen-1-olate

> <ALOGPS_LOGP>
2.67

> <JCHEM_LOGP>
3.415027230877467

> <ALOGPS_LOGS>
-3.57

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
7.883590473905923

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.927523898062286

> <JCHEM_PKA_STRONGEST_BASIC>
4.4720013653907

> <JCHEM_POLAR_SURFACE_AREA>
92.95

> <JCHEM_REFRACTIVITY>
87.02900000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
9

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
8.13e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
sodium 2-[(7-carboxyheptyl)-C-hydroxycarbonimidoyl]benzenolate

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 14-JUL-15   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   14-JUL-15         0                                  
HETATM    1  C   UNK     0      10.669  13.860   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       9.336  13.090   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      12.003  13.090   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       8.002  13.860   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      21.339  13.860   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      21.339  15.400   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      13.337  13.860   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      20.005  13.090   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      20.005  16.170   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       6.668  13.090   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      14.670  13.090   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      18.672  13.860   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      18.672  15.400   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       5.335  13.860   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      17.338  13.090   0.000  0.00  0.00           C+0
HETATM   16  N   UNK     0      16.004  13.860   0.000  0.00  0.00           N+0
HETATM   17  O   UNK     0      17.338  16.170   0.000  0.00  0.00           O-1
HETATM   18  O   UNK     0       4.001  13.090   0.000  0.00  0.00           O+0
HETATM   19  O   UNK     0       5.335  15.400   0.000  0.00  0.00           O+0
HETATM   20  O   UNK     0      17.338  11.550   0.000  0.00  0.00           O+0
HETATM   21 Na   UNK     0      16.004  16.940   0.000  0.00  0.00          Na+1
CONECT    1    2    3                                                       
CONECT    2    1    4                                                       
CONECT    3    1    7                                                       
CONECT    4    2   10                                                       
CONECT    5    6    8                                                       
CONECT    6    5    9                                                       
CONECT    7    3   11                                                       
CONECT    8    5   12                                                       
CONECT    9    6   13                                                       
CONECT   10    4   14                                                       
CONECT   11    7   16                                                       
CONECT   12    8   13   15                                                  
CONECT   13    9   12   17                                                  
CONECT   14   10   18   19                                                  
CONECT   15   12   16   20                                                  
CONECT   16   11   15                                                       
CONECT   17   13                                                            
CONECT   18   14                                                            
CONECT   19   14                                                            
CONECT   20   15                                                            
MASTER        0    0    0    0    0    0    0    0   21    0   40    0
END

View in JSmol

Synonyms

Value	Source
SNAC	ChEMBL
e414	ChEMBL
Salcaprozic acid sodium	Generator
SNAC sodium	MeSH
N-(8-(2-Hydroxybenzoyl)amino)caprylate sodium	MeSH
N-SNAC	MeSH
Sodium N-(8-(2-hydroxybenzoyl)amino)caprylate	MeSH
N-(8-(2-Hydroxybenzoyl)amino)caprylate	MeSH

Chemical Formula

C₁₅H₂₀NNaO₄

Average Mass

301.3180 Da

Monoisotopic Mass

301.12900 Da

IUPAC Name

sodium 2-[(7-carboxyheptyl)-C-hydroxycarbonimidoyl]benzen-1-olate

Traditional Name

sodium 2-[(7-carboxyheptyl)-C-hydroxycarbonimidoyl]benzenolate

CAS Registry Number

Not Available

SMILES

[Na+].OC(=O)CCCCCCC\N=C(/O)C1=CC=CC=C1[O-]

InChI Identifier

InChI=1S/C15H21NO4.Na/c17-13-9-6-5-8-12(13)15(20)16-11-7-3-1-2-4-10-14(18)19;/h5-6,8-9,17H,1-4,7,10-11H2,(H,16,20)(H,18,19);/q;+1/p-1

InChI Key

UOENJXXSKABLJL-UHFFFAOYSA-M

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 salicylamides. These are carboxamide derivatives of salicylic acid. Salicylic acid is the ortho-hydroxylated derivative of benzoic acid.

Kingdom

Organic compounds

Super Class

Benzenoids

Class

Benzene and substituted derivatives

Sub Class

Benzoic acids and derivatives

Direct Parent

Salicylamides

Alternative Parents

Substituents

Salicylamide
Benzamide
Benzoyl
Medium-chain fatty acid
1-hydroxy-4-unsubstituted benzenoid
1-hydroxy-2-unsubstituted benzenoid
Hydroxy fatty acid
Phenol
Fatty acyl
Fatty acid
Vinylogous acid
Carboxamide group
Carboxylic acid salt
Secondary carboxylic acid amide
Carboxylic acid derivative
Carboxylic acid
Monocarboxylic acid or derivatives
Organic alkali metal salt
Organooxygen compound
Organonitrogen compound
Organic oxygen compound
Hydrocarbon derivative
Organic nitrogen compound
Organic oxide
Organopnictogen compound
Carbonyl group
Organic sodium salt
Organic salt
Organic zwitterion
Aromatic homomonocyclic compound

Molecular Framework

Aromatic 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	2.67	ALOGPS
logP	3.42	ChemAxon
logS	-3.6	ALOGPS
pKa (Strongest Acidic)	4.93	ChemAxon
pKa (Strongest Basic)	4.47	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	5	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	92.95 Å²	ChemAxon
Rotatable Bond Count	9	ChemAxon
Refractivity	87.03 m³·mol⁻¹	ChemAxon
Polarizability	31.02 Å³	ChemAxon
Number of Rings	1	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	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

FDB001217

KNApSAcK ID

Not Available

Chemspider ID

Not Available

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Gum arabic

METLIN ID

Not Available

PubChem Compound

158788

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Not Available

Showing NP-Card for Gum arabic (NP0333807)

MOL for NP0333807 (Gum arabic)

3D MOL for NP0333807 (Gum arabic)

3D SDF for NP0333807 (Gum arabic)

3D-SDF for NP0333807 (Gum arabic)

PDB for NP0333807 (Gum arabic)

3D PDB for NP0333807 (Gum arabic)

SMILES for NP0333807 (Gum arabic)

INCHI for NP0333807 (Gum arabic)

Structure for NP0333807 (Gum arabic)

3D Structure for NP0333807 (Gum arabic)