NP-MRD: Showing NP-Card for Calcium lignosulfonate (NP0338544)

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Record Information

Version

2.0

Created at

2024-09-11 15:58:21 UTC

Updated at

2024-09-11 15:58:21 UTC

NP-MRD ID

NP0338544

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Calcium lignosulfonate

Description

Calcium lignosulfonate was first documented in 2024 (PMID: 39246811). Based on a literature review a small amount of articles have been published on Calcium lignosulfonate (PMID: 39216763) (PMID: 39012551) (PMID: 38555286) (PMID: 38513844).

Structure

MOL SDF PDB SMILES InChI


  Mrv2104 05262318302D          

 33 33  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 Ca  0  2  0  0  0  0  0  0  0  0  0  0
    2.1214   -2.8875    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    2.9464   -2.8875    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.9464   -3.7125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7714   -2.8875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9464   -2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6609   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6609   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3754   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3754    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0898    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8043    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5188    0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.5188    1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8043    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0898    1.6500    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.6773    2.3645    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    4.3754    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5023    0.9355    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2333    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9477    1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6622    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3767    1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3767    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6622    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6622   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.9477   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9477    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2333    0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8043   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5188   -0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.5188   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0898   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  3  5  2  0  0  0  0
  3  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 16 18  2  0  0  0  0
 16 19  2  0  0  0  0
 14 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 25 28  2  0  0  0  0
 21 28  1  0  0  0  0
 28 29  1  0  0  0  0
 12 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 30 33  2  0  0  0  0
  9 33  1  0  0  0  0
M  CHG  3   1   2   2  -1  17  -1
M  END


  Mrv2104 05262318302D          

 33 33  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 Ca  0  2  0  0  0  0  0  0  0  0  0  0
    2.1214   -2.8875    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    2.9464   -2.8875    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.9464   -3.7125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7714   -2.8875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9464   -2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6609   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6609   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3754   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3754    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0898    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8043    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5188    0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.5188    1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8043    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0898    1.6500    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.6773    2.3645    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    4.3754    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5023    0.9355    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2333    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9477    1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6622    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3767    1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3767    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6622    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6622   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.9477   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9477    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2333    0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8043   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5188   -0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.5188   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0898   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  3  5  2  0  0  0  0
  3  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 16 18  2  0  0  0  0
 16 19  2  0  0  0  0
 14 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 25 28  2  0  0  0  0
 21 28  1  0  0  0  0
 28 29  1  0  0  0  0
 12 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 30 33  2  0  0  0  0
  9 33  1  0  0  0  0
M  CHG  3   1   2   2  -1  17  -1
M  END
> <DATABASE_ID>
NP0338544

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[Ca++].COC1=CC(CCCS([O-])(=O)=O)=CC=C1OC(CC1=CC=CC(OC)=C1O)CS([O-])(=O)=O

> <INCHI_IDENTIFIER>
InChI=1/C20H26O10S2.Ca/c1-28-18-7-3-6-15(20(18)21)12-16(13-32(25,26)27)30-17-9-8-14(11-19(17)29-2)5-4-10-31(22,23)24;/h3,6-9,11,16,21H,4-5,10,12-13H2,1-2H3,(H,22,23,24)(H,25,26,27);/q;+2/p-2

> <INCHI_KEY>
RYAGRZNBULDMBW-UHFFFAOYNA-L

> <FORMULA>
C20H24CaO10S2

> <MOLECULAR_WEIGHT>
528.6

> <EXACT_MASS>
528.0436802

> <JCHEM_ACCEPTOR_COUNT>
10

> <JCHEM_ATOM_COUNT>
57

> <JCHEM_AVERAGE_POLARIZABILITY>
46.910888129868745

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
calcium 3-(2-hydroxy-3-methoxyphenyl)-2-[2-methoxy-4-(3-sulfonatopropyl)phenoxy]propane-1-sulfonate

> <JCHEM_LOGP>
1.966131615

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
-0.8615636565570177

> <JCHEM_PKA_STRONGEST_ACIDIC>
-1.46613454272621

> <JCHEM_PKA_STRONGEST_BASIC>
-4.429208138444924

> <JCHEM_POLAR_SURFACE_AREA>
162.31999999999996

> <JCHEM_REFRACTIVITY>
113.47510000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
12

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
calcium lignosulfonate

> <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 Ca   UNK     0       0.000   0.000   0.000  0.00  0.00          Ca+2
HETATM    2  O   UNK     0       3.960  -5.390   0.000  0.00  0.00           O-1
HETATM    3  S   UNK     0       5.500  -5.390   0.000  0.00  0.00           S+0
HETATM    4  O   UNK     0       5.500  -6.930   0.000  0.00  0.00           O+0
HETATM    5  O   UNK     0       7.040  -5.390   0.000  0.00  0.00           O+0
HETATM    6  C   UNK     0       5.500  -3.850   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       6.834  -3.080   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       6.834  -1.540   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       8.167  -0.770   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       8.167   0.770   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       9.501   1.540   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      10.835   0.770   0.000  0.00  0.00           C+0
HETATM   13  O   UNK     0      12.168   1.540   0.000  0.00  0.00           O+0
HETATM   14  C   UNK     0      12.168   3.080   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      10.835   3.850   0.000  0.00  0.00           C+0
HETATM   16  S   UNK     0       9.501   3.080   0.000  0.00  0.00           S+0
HETATM   17  O   UNK     0       8.731   4.414   0.000  0.00  0.00           O-1
HETATM   18  O   UNK     0       8.167   2.310   0.000  0.00  0.00           O+0
HETATM   19  O   UNK     0      10.271   1.746   0.000  0.00  0.00           O+0
HETATM   20  C   UNK     0      13.502   3.850   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      14.836   3.080   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      16.169   3.850   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      17.503   3.080   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      17.503   1.540   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      16.169   0.770   0.000  0.00  0.00           C+0
HETATM   26  O   UNK     0      16.169  -0.770   0.000  0.00  0.00           O+0
HETATM   27  C   UNK     0      14.836  -1.540   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      14.836   1.540   0.000  0.00  0.00           C+0
HETATM   29  O   UNK     0      13.502   0.770   0.000  0.00  0.00           O+0
HETATM   30  C   UNK     0      10.835  -0.770   0.000  0.00  0.00           C+0
HETATM   31  O   UNK     0      12.168  -1.540   0.000  0.00  0.00           O+0
HETATM   32  C   UNK     0      12.168  -3.080   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0       9.501  -1.540   0.000  0.00  0.00           C+0
CONECT    2    3                                                            
CONECT    3    2    4    5    6                                             
CONECT    4    3                                                            
CONECT    5    3                                                            
CONECT    6    3    7                                                       
CONECT    7    6    8                                                       
CONECT    8    7    9                                                       
CONECT    9    8   10   33                                                  
CONECT   10    9   11                                                       
CONECT   11   10   12                                                       
CONECT   12   11   13   30                                                  
CONECT   13   12   14                                                       
CONECT   14   13   15   20                                                  
CONECT   15   14   16                                                       
CONECT   16   15   17   18   19                                             
CONECT   17   16                                                            
CONECT   18   16                                                            
CONECT   19   16                                                            
CONECT   20   14   21                                                       
CONECT   21   20   22   28                                                  
CONECT   22   21   23                                                       
CONECT   23   22   24                                                       
CONECT   24   23   25                                                       
CONECT   25   24   26   28                                                  
CONECT   26   25   27                                                       
CONECT   27   26                                                            
CONECT   28   25   21   29                                                  
CONECT   29   28                                                            
CONECT   30   12   31   33                                                  
CONECT   31   30   32                                                       
CONECT   32   31                                                            
CONECT   33   30    9                                                       
MASTER        0    0    0    0    0    0    0    0   33    0   66    0
END

View in JSmol

Synonyms

Value	Source
Calcium lignosulfonic acid	Generator
Calcium lignosulphonate	Generator
Calcium lignosulphonic acid	Generator

Chemical Formula

C₂₀H₂₄CaO₁₀S₂

Average Mass

528.6000 Da

Monoisotopic Mass

528.04368 Da

IUPAC Name

calcium 3-(2-hydroxy-3-methoxyphenyl)-2-[2-methoxy-4-(3-sulfonatopropyl)phenoxy]propane-1-sulfonate

Traditional Name

calcium lignosulfonate

CAS Registry Number

Not Available

SMILES

[Ca++].COC1=CC(CCCS([O-])(=O)=O)=CC=C1OC(CC1=CC=CC(OC)=C1O)CS([O-])(=O)=O

InChI Identifier

InChI=1/C20H26O10S2.Ca/c1-28-18-7-3-6-15(20(18)21)12-16(13-32(25,26)27)30-17-9-8-14(11-19(17)29-2)5-4-10-31(22,23)24;/h3,6-9,11,16,21H,4-5,10,12-13H2,1-2H3,(H,22,23,24)(H,25,26,27);/q;+2/p-2

InChI Key

RYAGRZNBULDMBW-UHFFFAOYNA-L

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	1.97	ChemAxon
pKa (Strongest Acidic)	-1.5	ChemAxon
pKa (Strongest Basic)	-4.4	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	10	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	162.32 Å²	ChemAxon
Rotatable Bond Count	12	ChemAxon
Refractivity	113.48 m³·mol⁻¹	ChemAxon
Polarizability	46.91 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

Not Available

METLIN ID

Not Available

PubChem Compound

Not Available

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Alhaj Hamoud Y, Shaghaleh H, Zhang K, Okla MK, Alaraidh IA, AbdElgawad H, Sheteiwy MS: Calcium lignosulfonate-induced modification of soil chemical properties improves physiological traits and grain quality of maize (Zea mays) under salinity stress. Front Plant Sci. 2024 Aug 20;15:1397552. doi: 10.3389/fpls.2024.1397552. eCollection 2024. [PubMed:39246811 ]
Zhang P, Li P, Ping Y, Xu H, Zhang Z, Zhao F, Zeng G, Huang P, Yang Z: Anionic surfactant-activated remediation of Pb, Cd, As contaminated soil by electrochemical technology. Sci Total Environ. 2024 Nov 20;952:175889. doi: 10.1016/j.scitotenv.2024.175889. Epub 2024 Aug 29. [PubMed:39216763 ]
Yang Y, Luo Z, Wei Z, Zhao J, Lu T, Fu T, Tang S: Combined use of chemical dust suppressant and herbaceous plants for tailings dust control. Environ Geochem Health. 2024 Jul 16;46(9):329. doi: 10.1007/s10653-024-02119-8. [PubMed:39012551 ]
Zou Q, Wang W, Wang X: Modification mechanism of calcium lignosulfonate on cementing cement. Sci Rep. 2024 Mar 30;14(1):7558. doi: 10.1038/s41598-024-58077-9. [PubMed:38555286 ]
Xue R, Wang K, Wang Y, Jiang M, Zhao Q, Jiang J: Effect of freeze-thaw frequency plus rainfall on As and Sb metal(loid)s leaching from the solidified/stabilized soil remediated with Fe-based composite agent. Sci Total Environ. 2024 May 20;926:171844. doi: 10.1016/j.scitotenv.2024.171844. Epub 2024 Mar 20. [PubMed:38513844 ]

Showing NP-Card for Calcium lignosulfonate (NP0338544)

MOL for NP0338544 (Calcium lignosulfonate)

3D MOL for NP0338544 (Calcium lignosulfonate)

3D SDF for NP0338544 (Calcium lignosulfonate)

3D-SDF for NP0338544 (Calcium lignosulfonate)

PDB for NP0338544 (Calcium lignosulfonate)

3D PDB for NP0338544 (Calcium lignosulfonate)

SMILES for NP0338544 (Calcium lignosulfonate)

INCHI for NP0338544 (Calcium lignosulfonate)

Structure for NP0338544 (Calcium lignosulfonate)

3D Structure for NP0338544 (Calcium lignosulfonate)