NP-MRD: Showing NP-Card for Propylene glycol alginate (NP0335002)

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Record Information

Version

2.0

Created at

2024-09-10 23:26:35 UTC

Updated at

2024-09-10 23:26:35 UTC

NP-MRD ID

NP0335002

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Propylene glycol alginate

Description

Propylene glycol alginate was first documented in 2023 (PMID: 37848001). Based on a literature review a significant number of articles have been published on Propylene glycol alginate (PMID: 39218937) (PMID: 39179086) (PMID: 38852456) (PMID: 38633928) (PMID: 38574527) (PMID: 37835295).

Structure

MOL SDF PDB SMILES InChI


  Mrv2104 05262301582D          

 30 31  0  0  0  0            999 V2000
   -4.2868   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724   -2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724   -1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -3.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -4.9500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -3.7125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -3.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -5.7750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -4.5375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  5  1  1  0  0  0  0
  5  4  1  0  0  0  0
  6  2  1  0  0  0  0
  7  6  1  0  0  0  0
  9  7  1  0  0  0  0
 10  8  1  0  0  0  0
 11  6  1  0  0  0  0
 12  8  1  0  0  0  0
 13 12  1  0  0  0  0
 14 13  1  0  0  0  0
 15 11  1  0  0  0  0
 16 10  1  0  0  0  0
 17  9  1  0  0  0  0
 18  5  1  0  0  0  0
 19  7  1  0  0  0  0
 20  8  1  0  0  0  0
 21  9  1  0  0  0  0
 22 10  1  0  0  0  0
 23 14  2  0  0  0  0
 24 14  1  0  0  0  0
 25 15  2  0  0  0  0
 26  3  1  0  0  0  0
 26 16  1  0  0  0  0
 27  4  1  0  0  0  0
 27 15  1  0  0  0  0
 28 11  1  0  0  0  0
 28 17  1  0  0  0  0
 29 12  1  0  0  0  0
 29 17  1  0  0  0  0
 30 13  1  0  0  0  0
 30 16  1  0  0  0  0
M  END


  Mrv2104 05262301582D          

 30 31  0  0  0  0            999 V2000
   -4.2868   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724   -2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724   -1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -3.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -4.9500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -3.7125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -3.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -5.7750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -4.5375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  5  1  1  0  0  0  0
  5  4  1  0  0  0  0
  6  2  1  0  0  0  0
  7  6  1  0  0  0  0
  9  7  1  0  0  0  0
 10  8  1  0  0  0  0
 11  6  1  0  0  0  0
 12  8  1  0  0  0  0
 13 12  1  0  0  0  0
 14 13  1  0  0  0  0
 15 11  1  0  0  0  0
 16 10  1  0  0  0  0
 17  9  1  0  0  0  0
 18  5  1  0  0  0  0
 19  7  1  0  0  0  0
 20  8  1  0  0  0  0
 21  9  1  0  0  0  0
 22 10  1  0  0  0  0
 23 14  2  0  0  0  0
 24 14  1  0  0  0  0
 25 15  2  0  0  0  0
 26  3  1  0  0  0  0
 26 16  1  0  0  0  0
 27  4  1  0  0  0  0
 27 15  1  0  0  0  0
 28 11  1  0  0  0  0
 28 17  1  0  0  0  0
 29 12  1  0  0  0  0
 29 17  1  0  0  0  0
 30 13  1  0  0  0  0
 30 16  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0335002

> <DATABASE_NAME>
NP-MRD

> <SMILES>
COC1OC(C(OC2OC(C(C)C(O)C2O)C(=O)OCC(C)O)C(O)C1O)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1/C17H28O13/c1-5(18)4-27-15(25)11-6(2)7(19)9(21)17(28-11)29-12-8(20)10(22)16(26-3)30-13(12)14(23)24/h5-13,16-22H,4H2,1-3H3,(H,23,24)

> <INCHI_KEY>
HDSBZMRLPLPFLQ-UHFFFAOYNA-N

> <FORMULA>
C17H28O13

> <MOLECULAR_WEIGHT>
440.398

> <EXACT_MASS>
440.152990962

> <JCHEM_ACCEPTOR_COUNT>
12

> <JCHEM_ATOM_COUNT>
58

> <JCHEM_AVERAGE_POLARIZABILITY>
41.725179497733315

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
6

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
3-({3,4-dihydroxy-6-[(2-hydroxypropoxy)carbonyl]-5-methyloxan-2-yl}oxy)-4,5-dihydroxy-6-methoxyoxane-2-carboxylic acid

> <JCHEM_LOGP>
-2.3777139749999994

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
12.044385122154198

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.2562285362041044

> <JCHEM_PKA_STRONGEST_BASIC>
-2.873666385872281

> <JCHEM_POLAR_SURFACE_AREA>
201.66999999999993

> <JCHEM_REFRACTIVITY>
91.6222

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
3-({3,4-dihydroxy-6-[(2-hydroxypropoxy)carbonyl]-5-methyloxan-2-yl}oxy)-4,5-dihydroxy-6-methoxyoxane-2-carboxylic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 26-MAY-23   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   26-MAY-23         0                                  
HETATM    1  C   UNK     0      -8.002  -4.620   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -2.667  -1.540   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       1.334 -11.550   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -5.335  -4.620   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -6.668  -3.850   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -1.334  -2.310   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       0.000  -1.540   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       1.334  -6.930   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       1.334  -2.310   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       1.334  -8.470   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      -1.334  -3.850   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       2.667  -6.160   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       4.001  -6.930   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       5.335  -6.160   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      -2.667  -4.620   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       2.667  -9.240   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       1.334  -3.850   0.000  0.00  0.00           C+0
HETATM   18  O   UNK     0      -6.668  -2.310   0.000  0.00  0.00           O+0
HETATM   19  O   UNK     0       0.000   0.000   0.000  0.00  0.00           O+0
HETATM   20  O   UNK     0       0.000  -6.160   0.000  0.00  0.00           O+0
HETATM   21  O   UNK     0       2.667  -1.540   0.000  0.00  0.00           O+0
HETATM   22  O   UNK     0       0.000  -9.240   0.000  0.00  0.00           O+0
HETATM   23  O   UNK     0       6.668  -6.930   0.000  0.00  0.00           O+0
HETATM   24  O   UNK     0       5.335  -4.620   0.000  0.00  0.00           O+0
HETATM   25  O   UNK     0      -2.667  -6.160   0.000  0.00  0.00           O+0
HETATM   26  O   UNK     0       2.667 -10.780   0.000  0.00  0.00           O+0
HETATM   27  O   UNK     0      -4.001  -3.850   0.000  0.00  0.00           O+0
HETATM   28  O   UNK     0       0.000  -4.620   0.000  0.00  0.00           O+0
HETATM   29  O   UNK     0       2.667  -4.620   0.000  0.00  0.00           O+0
HETATM   30  O   UNK     0       4.001  -8.470   0.000  0.00  0.00           O+0
CONECT    1    5                                                            
CONECT    2    6                                                            
CONECT    3   26                                                            
CONECT    4    5   27                                                       
CONECT    5    1    4   18                                                  
CONECT    6    2    7   11                                                  
CONECT    7    6    9   19                                                  
CONECT    8   10   12   20                                                  
CONECT    9    7   17   21                                                  
CONECT   10    8   16   22                                                  
CONECT   11    6   15   28                                                  
CONECT   12    8   13   29                                                  
CONECT   13   12   14   30                                                  
CONECT   14   13   23   24                                                  
CONECT   15   11   25   27                                                  
CONECT   16   10   26   30                                                  
CONECT   17    9   28   29                                                  
CONECT   18    5                                                            
CONECT   19    7                                                            
CONECT   20    8                                                            
CONECT   21    9                                                            
CONECT   22   10                                                            
CONECT   23   14                                                            
CONECT   24   14                                                            
CONECT   25   15                                                            
CONECT   26    3   16                                                       
CONECT   27    4   15                                                       
CONECT   28   11   17                                                       
CONECT   29   12   17                                                       
CONECT   30   13   16                                                       
MASTER        0    0    0    0    0    0    0    0   30    0   62    0
END

View in JSmol

Synonyms

Value	Source
Propylene glycol alginic acid	Generator

Chemical Formula

C₁₇H₂₈O₁₃

Average Mass

440.3980 Da

Monoisotopic Mass

440.15299 Da

IUPAC Name

3-({3,4-dihydroxy-6-[(2-hydroxypropoxy)carbonyl]-5-methyloxan-2-yl}oxy)-4,5-dihydroxy-6-methoxyoxane-2-carboxylic acid

Traditional Name

3-({3,4-dihydroxy-6-[(2-hydroxypropoxy)carbonyl]-5-methyloxan-2-yl}oxy)-4,5-dihydroxy-6-methoxyoxane-2-carboxylic acid

CAS Registry Number

Not Available

SMILES

COC1OC(C(OC2OC(C(C)C(O)C2O)C(=O)OCC(C)O)C(O)C1O)C(O)=O

InChI Identifier

InChI=1/C17H28O13/c1-5(18)4-27-15(25)11-6(2)7(19)9(21)17(28-11)29-12-8(20)10(22)16(26-3)30-13(12)14(23)24/h5-13,16-22H,4H2,1-3H3,(H,23,24)

InChI Key

HDSBZMRLPLPFLQ-UHFFFAOYNA-N

Experimental Spectra

Not Available

Predicted Spectra

Not Available

Chemical Shift Submissions

Not Available

Species

Species of Origin

Not Available

Chemical Taxonomy

Classification

Not classified

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	-2.4	ChemAxon
pKa (Strongest Acidic)	3.26	ChemAxon
pKa (Strongest Basic)	-2.9	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	12	ChemAxon
Hydrogen Donor Count	6	ChemAxon
Polar Surface Area	201.67 Å²	ChemAxon
Rotatable Bond Count	8	ChemAxon
Refractivity	91.62 m³·mol⁻¹	ChemAxon
Polarizability	41.73 Å³	ChemAxon
Number of Rings	2	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	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

Propylene glycol alginate

METLIN ID

Not Available

PubChem Compound

Not Available

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Wang Q, Feng Z, Shi C, Lyu X, Fan D: Sulforaphane nanoparticles coated with zein-propylene glycol alginate attenuate N-diethylnitrosamine-induced liver injury in mice. J Food Sci. 2024 Sep 1. doi: 10.1111/1750-3841.17156. [PubMed:39218937 ]
Xu H, Ma H, Li Y, Bi S, Cai K, Wu L, Zhang L, Guan H, Li C, Yang J, Qiu P: Propylene glycol alginate sodium sulfate suppressed lung metastasis by blocking P-selectin to recruit CD4 regulatory T cells. Int J Biol Macromol. 2024 Aug 22;279(Pt 2):134976. doi: 10.1016/j.ijbiomac.2024.134976. [PubMed:39179086 ]
Wang L, Wei Z, Xue C: Co-encapsulation of curcumin and fucoxanthin in solid-in-oil-in-water multilayer emulsions: Characterization, stability and programmed sequential release. Food Chem. 2024 Oct 30;456:139975. doi: 10.1016/j.foodchem.2024.139975. Epub 2024 Jun 4. [PubMed:38852456 ]
George J, Mary Varughese J, Narayanankutty SK, Attuvalappil Rajan D, Shaji D, Ramakrishnan C: The Effect of Food Polymers (Pectin, Alginate, and Gum Arabic) on Carbonated Drink-Induced Enamel Demineralization: An In Vitro Study. Cureus. 2024 Mar 18;16(3):e56385. doi: 10.7759/cureus.56385. eCollection 2024 Mar. [PubMed:38633928 ]
Jain S, Zhong Q: Enhancing the functionality of pea proteins by conjugation with propylene glycol alginate via transacylation reaction assisted with ultrasonication. Food Chem. 2024 Aug 15;449:139179. doi: 10.1016/j.foodchem.2024.139179. Epub 2024 Apr 2. [PubMed:38574527 ]
Sakae LO, Prado TP, Bezerra SJC, Niemeyer SH, Borges AB, Carvalho TS, Scaramucci T: Film-Forming Polymers for Inhibition of Hydroxyapatite Dissolution: A Screening Study. Caries Res. 2023;57(5-6):602-612. doi: 10.1159/000533546. Epub 2023 Oct 17. [PubMed:37848001 ]
Xie X, Zhao X, Meng F, Ren Y, An J, Deng L: Effect of Adding Different Commercial Propylene Glycol Alginates on the Properties of Mealworm-Flour-Formulated Bread and Steamed Bread. Foods. 2023 Oct 1;12(19):3641. doi: 10.3390/foods12193641. [PubMed:37835295 ]
Helwa-Shalom O, Saba F, Spitzer E, Hanhan S, Goren K, Markowitz SI, Shilo D, Khaimov N, Gellman YN, Deutsch D, Blumenfeld A, Nevo H, Haze A: Regeneration of injured articular cartilage using the recombinant human amelogenin protein. Bone Joint Res. 2023 Oct 3;12(10):615-623. doi: 10.1302/2046-3758.1210.BJR-2023-0019.R1. [PubMed:37783468 ]
Xue YT, Li S, Jiang XY, Xin M, Li HH, Yu GL, He XX, Li CX: The reason and mechanism of propylene glycol alginate sodium sulfate (PSS) mediated allergic side effect. Int J Biol Macromol. 2023 Jun 30;241:124638. doi: 10.1016/j.ijbiomac.2023.124638. Epub 2023 Apr 27. [PubMed:37119889 ]

Showing NP-Card for Propylene glycol alginate (NP0335002)

MOL for NP0335002 (Propylene glycol alginate)

3D MOL for NP0335002 (Propylene glycol alginate)

3D SDF for NP0335002 (Propylene glycol alginate)

3D-SDF for NP0335002 (Propylene glycol alginate)

PDB for NP0335002 (Propylene glycol alginate)

3D PDB for NP0335002 (Propylene glycol alginate)

SMILES for NP0335002 (Propylene glycol alginate)

INCHI for NP0335002 (Propylene glycol alginate)

Structure for NP0335002 (Propylene glycol alginate)

3D Structure for NP0335002 (Propylene glycol alginate)