NP-MRD: Showing NP-Card for Pangamic acid (NP0045492)

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Record Information

Version

2.0

Created at

2022-03-17 19:20:54 UTC

Updated at

2022-03-17 19:20:54 UTC

NP-MRD ID

NP0045492

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Pangamic acid

Description

Pangamic acid, also known as vitamin B15 or pangamate, belongs to the class of organic compounds known as alpha amino acid esters. These are ester derivatives of alpha amino acids. A review noted that of all the chemicals described in research about pangamic acid, "[n]ot a single product labeled "pangamate" or "B15" has been established in a scientifically verifiable manner to conform to the empiric formula" described by the Krebses. The United States Food and Drug Administration has recommended seizing any chemicals advertised as pangamic acid and restraining the importation and interstate shipment of pangamic acid on the grounds that pangamic acid and pangamic acid products are unsafe for use and have no known nutritional properties. Pangamic acid is a very strong basic compound (based on its pKa). Outside of the human body, Pangamic acid has been detected, but not quantified in, several different foods, such as apricots, cereals and cereal products, fruits, and rices. This could make pangamic acid a potential biomarker for the consumption of these foods. The Krebses derived the term "pangamic" to describe this compound which they asserted to be ubiquitous and highly concentrated in seeds (pan meaning "universal" and gamic meaning "seed"). They also termed this chemical "Vitamin B15", though it is not a true vitamin, has no nutritional value, has no known use in the treatment of any disease and has been called a "quack remedy". Thus, "pangamic acid" is more a label used to describe one of any number of chemical compounds rather than a particular substance. Although a number of compounds labelled "pangamic acid" have been studied or sold, no chemical compound, including those claimed by the Krebses to be pangamic acid, has been scientifically verified to have the characteristics that defined the original description of the compound. A 1951 paper by the Krebses reported the first isolation of this compound using this patented process, but did not include enough information to confirm that this compound was actually isolated. Pangamic acid is found in Cicer arietinum. Afterwards, it was noted that GNC was still selling something in the same bottles with the same labels, likely a different compound.

Structure

MOL SDF PDB SMILES InChI


  Mrv0541 05061304552D          

 30 29  0  0  0  0            999 V2000
    3.8175   -4.4316    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4212   -3.0587    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8267   -5.4612    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4396   -5.1180    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6439   -2.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0249   -1.6858    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6470   -2.3722    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6378   -1.3426    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3438   -3.4019    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2231   -3.8595    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2323   -4.8892    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8267   -2.4866    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4396   -2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9383   -2.8299    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7309   -3.0587    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3254   -2.4866    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1180   -2.7154    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8359   -3.5163    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7125   -2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0433   -3.7451    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4304   -4.0883    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.0341   -2.7154    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7401   -2.0290    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9291   -3.8595    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1272   -1.6858    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3162   -3.5163    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5051   -2.3722    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5143   -1.3426    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8451   -4.5460    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4488   -3.1731    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 10  1  1  0  0  0  0
 10  2  1  0  0  0  0
 11  3  1  0  0  0  0
 11  4  1  0  0  0  0
 12  5  1  0  0  0  0
 12  6  1  0  0  0  0
 13  7  1  0  0  0  0
 13  8  1  0  0  0  0
 14  9  1  0  0  0  0
 15 14  1  0  0  0  0
 16 15  1  0  0  0  0
 17 16  1  0  0  0  0
 19 17  1  0  0  0  0
 20 18  1  0  0  0  0
 21 10  1  0  0  0  0
 21 11  1  0  0  0  0
 21 18  1  0  0  0  0
 22 12  1  0  0  0  0
 22 13  1  0  0  0  0
 22 18  1  0  0  0  0
 23 14  1  0  0  0  0
 24 15  1  0  0  0  0
 25 16  1  0  0  0  0
 26 17  1  0  0  0  0
 27 19  2  0  0  0  0
 28 19  1  0  0  0  0
 29 20  2  0  0  0  0
 30  9  1  0  0  0  0
 30 20  1  0  0  0  0
M  END


  Mrv0541 05061304552D          

 30 29  0  0  0  0            999 V2000
    3.8175   -4.4316    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4212   -3.0587    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8267   -5.4612    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4396   -5.1180    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6439   -2.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0249   -1.6858    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6470   -2.3722    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6378   -1.3426    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3438   -3.4019    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2231   -3.8595    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2323   -4.8892    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8267   -2.4866    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4396   -2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9383   -2.8299    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7309   -3.0587    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3254   -2.4866    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1180   -2.7154    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8359   -3.5163    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7125   -2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0433   -3.7451    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4304   -4.0883    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.0341   -2.7154    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7401   -2.0290    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9291   -3.8595    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1272   -1.6858    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3162   -3.5163    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5051   -2.3722    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5143   -1.3426    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8451   -4.5460    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4488   -3.1731    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 10  1  1  0  0  0  0
 10  2  1  0  0  0  0
 11  3  1  0  0  0  0
 11  4  1  0  0  0  0
 12  5  1  0  0  0  0
 12  6  1  0  0  0  0
 13  7  1  0  0  0  0
 13  8  1  0  0  0  0
 14  9  1  0  0  0  0
 15 14  1  0  0  0  0
 16 15  1  0  0  0  0
 17 16  1  0  0  0  0
 19 17  1  0  0  0  0
 20 18  1  0  0  0  0
 21 10  1  0  0  0  0
 21 11  1  0  0  0  0
 21 18  1  0  0  0  0
 22 12  1  0  0  0  0
 22 13  1  0  0  0  0
 22 18  1  0  0  0  0
 23 14  1  0  0  0  0
 24 15  1  0  0  0  0
 25 16  1  0  0  0  0
 26 17  1  0  0  0  0
 27 19  2  0  0  0  0
 28 19  1  0  0  0  0
 29 20  2  0  0  0  0
 30  9  1  0  0  0  0
 30 20  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0045492

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CC(C)N(C(C)C)C(N(C(C)C)C(C)C)C(=O)OCC(O)C(O)C(O)C(O)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C20H40N2O8/c1-10(2)21(11(3)4)18(22(12(5)6)13(7)8)20(29)30-9-14(23)15(24)16(25)17(26)19(27)28/h10-18,23-26H,9H2,1-8H3,(H,27,28)

> <INCHI_KEY>
RVSTWRHIGKXTLG-UHFFFAOYSA-N

> <FORMULA>
C20H40N2O8

> <MOLECULAR_WEIGHT>
436.5402

> <EXACT_MASS>
436.278466266

> <JCHEM_ACCEPTOR_COUNT>
9

> <JCHEM_AVERAGE_POLARIZABILITY>
45.887061294543315

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
6-({2,2-bis[bis(propan-2-yl)amino]acetyl}oxy)-2,3,4,5-tetrahydroxyhexanoic acid

> <ALOGPS_LOGP>
1.35

> <JCHEM_LOGP>
-2.245575002474613

> <ALOGPS_LOGS>
-1.34

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
12.591240665165422

> <JCHEM_PKA_STRONGEST_ACIDIC>
2.659937937725824

> <JCHEM_PKA_STRONGEST_BASIC>
6.247197451119769

> <JCHEM_POLAR_SURFACE_AREA>
151

> <JCHEM_REFRACTIVITY>
110.44629999999995

> <JCHEM_ROTATABLE_BOND_COUNT>
14

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.98e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
6-{[2,2-bis(diisopropylamino)acetyl]oxy}-2,3,4,5-tetrahydroxyhexanoic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 06-MAY-13   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   06-MAY-13         0                                  
HETATM    1  C   UNK     0       7.126  -8.272   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       6.386  -5.710   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       5.277 -10.194   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       2.687  -9.554   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       6.802  -4.853   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       5.646  -3.147   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       1.208  -4.428   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       3.057  -2.506   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -0.642  -6.350   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       6.016  -7.204   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       4.167  -9.127   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       5.277  -4.642   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       2.687  -4.001   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      -1.751  -5.282   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      -3.231  -5.710   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      -4.341  -4.642   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      -5.820  -5.069   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       3.427  -6.564   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      -6.930  -4.001   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       1.947  -6.991   0.000  0.00  0.00           C+0
HETATM   21  N   UNK     0       4.537  -7.631   0.000  0.00  0.00           N+0
HETATM   22  N   UNK     0       3.797  -5.069   0.000  0.00  0.00           N+0
HETATM   23  O   UNK     0      -1.382  -3.787   0.000  0.00  0.00           O+0
HETATM   24  O   UNK     0      -3.601  -7.204   0.000  0.00  0.00           O+0
HETATM   25  O   UNK     0      -3.971  -3.147   0.000  0.00  0.00           O+0
HETATM   26  O   UNK     0      -6.190  -6.564   0.000  0.00  0.00           O+0
HETATM   27  O   UNK     0      -8.410  -4.428   0.000  0.00  0.00           O+0
HETATM   28  O   UNK     0      -6.560  -2.506   0.000  0.00  0.00           O+0
HETATM   29  O   UNK     0       1.578  -8.486   0.000  0.00  0.00           O+0
HETATM   30  O   UNK     0       0.838  -5.923   0.000  0.00  0.00           O+0
CONECT    1   10                                                            
CONECT    2   10                                                            
CONECT    3   11                                                            
CONECT    4   11                                                            
CONECT    5   12                                                            
CONECT    6   12                                                            
CONECT    7   13                                                            
CONECT    8   13                                                            
CONECT    9   14   30                                                       
CONECT   10    1    2   21                                                  
CONECT   11    3    4   21                                                  
CONECT   12    5    6   22                                                  
CONECT   13    7    8   22                                                  
CONECT   14    9   15   23                                                  
CONECT   15   14   16   24                                                  
CONECT   16   15   17   25                                                  
CONECT   17   16   19   26                                                  
CONECT   18   20   21   22                                                  
CONECT   19   17   27   28                                                  
CONECT   20   18   29   30                                                  
CONECT   21   10   11   18                                                  
CONECT   22   12   13   18                                                  
CONECT   23   14                                                            
CONECT   24   15                                                            
CONECT   25   16                                                            
CONECT   26   17                                                            
CONECT   27   19                                                            
CONECT   28   19                                                            
CONECT   29   20                                                            
CONECT   30    9   20                                                       
MASTER        0    0    0    0    0    0    0    0   30    0   58    0
END

View in JSmol

Synonyms

Value	Source
Pangamate	Generator
6-(Bis(bis(isopropyl)amino)acetate)-D-gluconic acid	HMDB
D-Gluconic acid 6-bis(diisopropylamino)acetate	HMDB
D-Gluconic acid 6-bis[bis(1-methylethyl)amino]acetate, 9ci	HMDB
D-Gluconic acid, 6-(bis(1-methylethyl)amino)acetate)	HMDB
Dimethyl-amino-acetylgluconic acid	HMDB
Gluconic acid, 6-(bis(diisopropylamino)acetate)	HMDB
Vitamin b15	HMDB
Vitamin b15, 8ci	HMDB
6-({2,2-bis[bis(propan-2-yl)amino]acetyl}oxy)-2,3,4,5-tetrahydroxyhexanoate	Generator
Calgam	MeSH
Calcium pangamate	MeSH
Pangamic acid	MeSH

Chemical Formula

C₂₀H₄₀N₂O₈

Average Mass

436.5402 Da

Monoisotopic Mass

436.27847 Da

IUPAC Name

6-({2,2-bis[bis(propan-2-yl)amino]acetyl}oxy)-2,3,4,5-tetrahydroxyhexanoic acid

Traditional Name

6-{[2,2-bis(diisopropylamino)acetyl]oxy}-2,3,4,5-tetrahydroxyhexanoic acid

CAS Registry Number

11006-56-7

SMILES

CC(C)N(C(C)C)C(N(C(C)C)C(C)C)C(=O)OCC(O)C(O)C(O)C(O)C(O)=O

InChI Identifier

InChI=1S/C20H40N2O8/c1-10(2)21(11(3)4)18(22(12(5)6)13(7)8)20(29)30-9-14(23)15(24)16(25)17(26)19(27)28/h10-18,23-26H,9H2,1-8H3,(H,27,28)

InChI Key

RVSTWRHIGKXTLG-UHFFFAOYSA-N

Experimental Spectra

Not Available

Predicted Spectra

Spectrum Type	Description	Depositor ID	Depositor Organization	Depositor	Deposition Date	View
1D NMR	¹³C NMR Spectrum (1D, 25 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 252 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 50 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 75 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 101 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 126 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 151 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 176 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 201 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 226 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum

Chemical Shift Submissions

Not Available

Species

Species of Origin

Species Name	Source	Reference
Cicer arietinum	LOTUS Database	35616633
Oryza sativa	FooDB	Dr. Duke's Phytochemical and Ethnobotanical Databases
Prunus armeniaca	FooDB	Dr. Duke's Phytochemical and Ethnobotanical Databases

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as alpha amino acid esters. These are ester derivatives of alpha amino acids.

Kingdom

Organic compounds

Super Class

Organic acids and derivatives

Class

Carboxylic acids and derivatives

Sub Class

Amino acids, peptides, and analogues

Direct Parent

Alpha amino acid esters

Alternative Parents

Substituents

Alpha-amino acid ester
Medium-chain hydroxy acid
Medium-chain fatty acid
Amino fatty acid
Beta-hydroxy acid
Hydroxy fatty acid
Alpha-hydroxy acid
Dicarboxylic acid or derivatives
Hydroxy acid
Monosaccharide
Fatty acyl
Fatty acid
Carboxylic acid ester
Secondary alcohol
Carboxylic acid
Polyol
Alcohol
Hydrocarbon derivative
Organic oxide
Organic nitrogen compound
Carbonyl group
Organonitrogen compound
Organooxygen compound
Organic oxygen compound
Organopnictogen compound
Aliphatic acyclic compound

Molecular Framework

Aliphatic acyclic 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	1.35	ALOGPS
logP	-2.2	ChemAxon
logS	-1.3	ALOGPS
pKa (Strongest Acidic)	2.66	ChemAxon
pKa (Strongest Basic)	6.25	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	9	ChemAxon
Hydrogen Donor Count	5	ChemAxon
Polar Surface Area	151 Å²	ChemAxon
Rotatable Bond Count	14	ChemAxon
Refractivity	110.45 m³·mol⁻¹	ChemAxon
Polarizability	45.89 Å³	ChemAxon
Number of Rings	0	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

HMDB0029949

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

FDB001228

KNApSAcK ID

Not Available

Chemspider ID

379963

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Pangamic acid

METLIN ID

Not Available

PubChem Compound

429581

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Not Available

Showing NP-Card for Pangamic acid (NP0045492)

MOL for NP0045492 (Pangamic acid)

3D MOL for NP0045492 (Pangamic acid)

3D SDF for NP0045492 (Pangamic acid)

3D-SDF for NP0045492 (Pangamic acid)

PDB for NP0045492 (Pangamic acid)

3D PDB for NP0045492 (Pangamic acid)

SMILES for NP0045492 (Pangamic acid)

INCHI for NP0045492 (Pangamic acid)

Structure for NP0045492 (Pangamic acid)

3D Structure for NP0045492 (Pangamic acid)