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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2021-09-24 12:49:46 UTC

Update Date

2021-09-24 12:49:46 UTC

HMDB ID

HMDB0304829

Secondary Accession Numbers

None

Metabolite 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 3D MOL SDF 3D SDF PDB 3D PDB SMILES InChI

HMDB0304829
     RDKit          3D
Gum arabic
 41 40  0  0  0  0  0  0  0  0999 V2000
   -5.6530    1.7777    2.6322 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1868    0.8934    1.8785 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4612   -0.4381    2.2277 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3802    1.2028    0.6680 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9709   -0.0592   -0.0206 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1562    0.1241   -1.2496 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8569    0.8407   -1.0529 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9204    0.1583   -0.0991 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5402   -1.2286   -0.5390 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4037   -1.7833    0.5206 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5848   -0.9710    0.6528 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.6278   -1.0989   -0.0890 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5840   -2.0840   -1.0641 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8121   -0.2435    0.0851 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9139   -0.4016   -0.7216 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0173    0.4142   -0.5407 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0247    1.3931    0.4488 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9234    1.5588    1.2630 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8453    0.7289    1.0528 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7241    0.8926    1.8766 O   0  0  0  0  0  1  0  0  0  0  0  0
    0.0000    0.0000    0.0000 Na  0  0  0  0  0 15  0  0  0  0  0  0
   -5.4690   -1.1853    1.5690 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4961    1.7852    1.0322 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9680    1.8887    0.0496 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4453   -0.6997    0.7171 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8946   -0.6058   -0.3031 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9281   -0.8813   -1.6612 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7170    0.6577   -2.0394 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3386    0.8220   -2.0584 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9593    1.8973   -0.7971 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0016    0.7632   -0.0390 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3228    0.0863    0.9286 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0896   -1.2699   -1.5369 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4755   -1.8241   -0.5850 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1263   -1.9566    1.4784 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7045   -2.8121    0.1665 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5590   -1.8470   -2.0406 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9234   -1.1725   -1.5099 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8954    0.3014   -1.1704 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8860    2.0432    0.6037 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9283    2.3330    2.0460 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 12 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 19 14  1  0
  3 22  1  0
  4 23  1  0
  4 24  1  0
  5 25  1  0
  5 26  1  0
  6 27  1  0
  6 28  1  0
  7 29  1  0
  7 30  1  0
  8 31  1  0
  8 32  1  0
  9 33  1  0
  9 34  1  0
 10 35  1  0
 10 36  1  0
 13 37  1  0
 15 38  1  0
 16 39  1  0
 17 40  1  0
 18 41  1  0
M  CHG  2  20  -1  21   1
M  END


  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>
HMDB0304829

> <DATABASE_NAME>
hmdb

> <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

$$$$

HMDB0304829
     RDKit          3D
Gum arabic
 41 40  0  0  0  0  0  0  0  0999 V2000
   -5.6530    1.7777    2.6322 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1868    0.8934    1.8785 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4612   -0.4381    2.2277 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3802    1.2028    0.6680 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9709   -0.0592   -0.0206 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1562    0.1241   -1.2496 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8569    0.8407   -1.0529 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9204    0.1583   -0.0991 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5402   -1.2286   -0.5390 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4037   -1.7833    0.5206 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5848   -0.9710    0.6528 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.6278   -1.0989   -0.0890 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5840   -2.0840   -1.0641 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8121   -0.2435    0.0851 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9139   -0.4016   -0.7216 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0173    0.4142   -0.5407 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0247    1.3931    0.4488 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9234    1.5588    1.2630 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8453    0.7289    1.0528 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7241    0.8926    1.8766 O   0  0  0  0  0  1  0  0  0  0  0  0
    0.0000    0.0000    0.0000 Na  0  0  0  0  0 15  0  0  0  0  0  0
   -5.4690   -1.1853    1.5690 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4961    1.7852    1.0322 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9680    1.8887    0.0496 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4453   -0.6997    0.7171 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8946   -0.6058   -0.3031 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9281   -0.8813   -1.6612 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7170    0.6577   -2.0394 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3386    0.8220   -2.0584 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9593    1.8973   -0.7971 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0016    0.7632   -0.0390 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3228    0.0863    0.9286 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0896   -1.2699   -1.5369 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4755   -1.8241   -0.5850 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1263   -1.9566    1.4784 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7045   -2.8121    0.1665 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5590   -1.8470   -2.0406 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9234   -1.1725   -1.5099 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8954    0.3014   -1.1704 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8860    2.0432    0.6037 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9283    2.3330    2.0460 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 12 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 19 14  1  0
  3 22  1  0
  4 23  1  0
  4 24  1  0
  5 25  1  0
  5 26  1  0
  6 27  1  0
  6 28  1  0
  7 29  1  0
  7 30  1  0
  8 31  1  0
  8 32  1  0
  9 33  1  0
  9 34  1  0
 10 35  1  0
 10 36  1  0
 13 37  1  0
 15 38  1  0
 16 39  1  0
 17 40  1  0
 18 41  1  0
M  CHG  2  20  -1  21   1
M  END

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

COMPND    HMDB0304829
HETATM    1  O1  UNL     1      -5.653   1.778   2.632  1.00  0.00           O  
HETATM    2  C1  UNL     1      -5.187   0.893   1.878  1.00  0.00           C  
HETATM    3  O2  UNL     1      -5.461  -0.438   2.228  1.00  0.00           O  
HETATM    4  C2  UNL     1      -4.380   1.203   0.668  1.00  0.00           C  
HETATM    5  C3  UNL     1      -3.971  -0.059  -0.021  1.00  0.00           C  
HETATM    6  C4  UNL     1      -3.156   0.124  -1.250  1.00  0.00           C  
HETATM    7  C5  UNL     1      -1.857   0.841  -1.053  1.00  0.00           C  
HETATM    8  C6  UNL     1      -0.920   0.158  -0.099  1.00  0.00           C  
HETATM    9  C7  UNL     1      -0.540  -1.229  -0.539  1.00  0.00           C  
HETATM   10  C8  UNL     1       0.404  -1.783   0.521  1.00  0.00           C  
HETATM   11  N1  UNL     1       1.585  -0.971   0.653  1.00  0.00           N  
HETATM   12  C9  UNL     1       2.628  -1.099  -0.089  1.00  0.00           C  
HETATM   13  O3  UNL     1       2.584  -2.084  -1.064  1.00  0.00           O  
HETATM   14  C10 UNL     1       3.812  -0.243   0.085  1.00  0.00           C  
HETATM   15  C11 UNL     1       4.914  -0.402  -0.722  1.00  0.00           C  
HETATM   16  C12 UNL     1       6.017   0.414  -0.541  1.00  0.00           C  
HETATM   17  C13 UNL     1       6.025   1.393   0.449  1.00  0.00           C  
HETATM   18  C14 UNL     1       4.923   1.559   1.263  1.00  0.00           C  
HETATM   19  C15 UNL     1       3.845   0.729   1.053  1.00  0.00           C  
HETATM   20  O4  UNL     1       2.724   0.893   1.877  1.00  0.00           O1-
HETATM   21 NA1  UNL     1       0.000   0.000   0.000  1.00  0.00          NA1+
HETATM   22  H1  UNL     1      -5.469  -1.185   1.569  1.00  0.00           H  
HETATM   23  H2  UNL     1      -3.496   1.785   1.032  1.00  0.00           H  
HETATM   24  H3  UNL     1      -4.968   1.889   0.050  1.00  0.00           H  
HETATM   25  H4  UNL     1      -3.445  -0.700   0.717  1.00  0.00           H  
HETATM   26  H5  UNL     1      -4.895  -0.606  -0.303  1.00  0.00           H  
HETATM   27  H6  UNL     1      -2.928  -0.881  -1.661  1.00  0.00           H  
HETATM   28  H7  UNL     1      -3.717   0.658  -2.039  1.00  0.00           H  
HETATM   29  H8  UNL     1      -1.339   0.822  -2.058  1.00  0.00           H  
HETATM   30  H9  UNL     1      -1.959   1.897  -0.797  1.00  0.00           H  
HETATM   31  H10 UNL     1      -0.002   0.763  -0.039  1.00  0.00           H  
HETATM   32  H11 UNL     1      -1.323   0.086   0.929  1.00  0.00           H  
HETATM   33  H12 UNL     1      -0.090  -1.270  -1.537  1.00  0.00           H  
HETATM   34  H13 UNL     1      -1.475  -1.824  -0.585  1.00  0.00           H  
HETATM   35  H14 UNL     1      -0.126  -1.957   1.478  1.00  0.00           H  
HETATM   36  H15 UNL     1       0.705  -2.812   0.166  1.00  0.00           H  
HETATM   37  H16 UNL     1       2.559  -1.847  -2.041  1.00  0.00           H  
HETATM   38  H17 UNL     1       4.923  -1.173  -1.510  1.00  0.00           H  
HETATM   39  H18 UNL     1       6.895   0.301  -1.170  1.00  0.00           H  
HETATM   40  H19 UNL     1       6.886   2.043   0.604  1.00  0.00           H  
HETATM   41  H20 UNL     1       4.928   2.333   2.046  1.00  0.00           H  
CONECT    1    2    2
CONECT    2    3    4
CONECT    3   22
CONECT    4    5   23   24
CONECT    5    6   25   26
CONECT    6    7   27   28
CONECT    7    8   29   30
CONECT    8    9   31   32
CONECT    9   10   33   34
CONECT   10   11   35   36
CONECT   11   12   12
CONECT   12   13   14
CONECT   13   37
CONECT   14   15   15   19
CONECT   15   16   38
CONECT   16   17   17   39
CONECT   17   18   40
CONECT   18   19   19   41
CONECT   19   20
END

HMDB0304829
     RDKit          3D
Gum arabic
 41 40  0  0  0  0  0  0  0  0999 V2000
   -5.6530    1.7777    2.6322 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1868    0.8934    1.8785 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4612   -0.4381    2.2277 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3802    1.2028    0.6680 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9709   -0.0592   -0.0206 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1562    0.1241   -1.2496 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8569    0.8407   -1.0529 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9204    0.1583   -0.0991 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5402   -1.2286   -0.5390 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4037   -1.7833    0.5206 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5848   -0.9710    0.6528 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.6278   -1.0989   -0.0890 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5840   -2.0840   -1.0641 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8121   -0.2435    0.0851 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9139   -0.4016   -0.7216 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0173    0.4142   -0.5407 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0247    1.3931    0.4488 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9234    1.5588    1.2630 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8453    0.7289    1.0528 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7241    0.8926    1.8766 O   0  0  0  0  0  1  0  0  0  0  0  0
    0.0000    0.0000    0.0000 Na  0  0  0  0  0 15  0  0  0  0  0  0
   -5.4690   -1.1853    1.5690 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4961    1.7852    1.0322 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9680    1.8887    0.0496 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4453   -0.6997    0.7171 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8946   -0.6058   -0.3031 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9281   -0.8813   -1.6612 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7170    0.6577   -2.0394 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3386    0.8220   -2.0584 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9593    1.8973   -0.7971 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0016    0.7632   -0.0390 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3228    0.0863    0.9286 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0896   -1.2699   -1.5369 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4755   -1.8241   -0.5850 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1263   -1.9566    1.4784 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7045   -2.8121    0.1665 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5590   -1.8470   -2.0406 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9234   -1.1725   -1.5099 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8954    0.3014   -1.1704 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8860    2.0432    0.6037 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9283    2.3330    2.0460 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 12 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 19 14  1  0
  3 22  1  0
  4 23  1  0
  4 24  1  0
  5 25  1  0
  5 26  1  0
  6 27  1  0
  6 28  1  0
  7 29  1  0
  7 30  1  0
  8 31  1  0
  8 32  1  0
  9 33  1  0
  9 34  1  0
 10 35  1  0
 10 36  1  0
 13 37  1  0
 15 38  1  0
 16 39  1  0
 17 40  1  0
 18 41  1  0
M  CHG  2  20  -1  21   1
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
Sodium 2-[(7-carboxyheptyl)-C-hydroxycarbonimidoyl]benzen-1-olic acid	Generator
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 Molecular Weight

301.318

Monoisotopic Molecular Weight

301.12900241

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

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

Ontology

Physiological effect

Not Available

Disposition

Not Available

Process

Naturally occurring process

Biological process

Biochemical pathway

Metabolic pathway

Biosynthesis of Siderophore Group Nonribosomal Peptides (PathBank: SMP0000783)
Enterobactin Biosynthesis (PathBank: SMP0002062)

Role

Not Available

Physical Properties

State

Not Available

Experimental Molecular 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

Experimental Chromatographic Properties

Not Available

Predicted Molecular 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

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
AllCCS	[M+H]+	189.768	32859911
AllCCS	[M+H-H2O]+	187.2	32859911
AllCCS	[M+Na]+	192.814	32859911
AllCCS	[M+NH4]+	192.136	32859911
AllCCS	[M-H]-	167.614	32859911
AllCCS	[M+Na-2H]-	168.129	32859911
AllCCS	[M+HCOO]-	168.82	32859911
DeepCCS	[M+H]+	169.313	30932474
DeepCCS	[M-H]-	166.955	30932474
DeepCCS	[M-2H]-	200.152	30932474
DeepCCS	[M+Na]+	175.407	30932474

Predicted Kovats Retention Indices

Not Available

Spectra

MS/MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Gum arabic 10V, Positive-QTOF	splash10-03l0-0390000000-22ac36d40fac9078b229	2019-02-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Gum arabic 20V, Positive-QTOF	splash10-00di-1940000000-ea3f262e3980cf5c436a	2019-02-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Gum arabic 40V, Positive-QTOF	splash10-00di-7900000000-a2465f51b2a79a27e7d1	2019-02-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Gum arabic 10V, Negative-QTOF	splash10-0ik9-0093000000-164eb8f69b883575b920	2019-02-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Gum arabic 20V, Negative-QTOF	splash10-03e9-2391000000-8ba350a103e355d2961d	2019-02-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Gum arabic 40V, Negative-QTOF	splash10-0006-9300000000-aaa68e82cda89ef588e5	2019-02-23	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Not Available

Biospecimen Locations

Not Available

Tissue Locations

Not Available

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

Not Available

Abnormal Concentrations

Not Available

Associated Disorders and Diseases

Disease References

None

Associated OMIM IDs

None

External Links

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

FDB001217

KNApSAcK ID

Not Available

Chemspider ID

139678

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

158788

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

Not Available

References

Synthesis Reference

Not Available

Material Safety Data Sheet (MSDS)

Not Available

General References

Not Available

Showing metabocard for Gum arabic (HMDB0304829)

MOL for HMDB0304829 (Gum arabic)

3D MOL for HMDB0304829 (Gum arabic)

3D SDF for HMDB0304829 (Gum arabic)

3D-SDF for HMDB0304829 (Gum arabic)

PDB for HMDB0304829 (Gum arabic)

3D PDB for HMDB0304829 (Gum arabic)

SMILES for HMDB0304829 (Gum arabic)

INCHI for HMDB0304829 (Gum arabic)

Structure for HMDB0304829 (Gum arabic)

3D Structure for HMDB0304829 (Gum arabic)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

MS/MS Spectra