NP-MRD: Showing NP-Card for L-arginino-succinate (NP0339743)

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Record Information

Version

2.0

Created at

2024-09-11 23:20:07 UTC

Updated at

2024-09-11 23:20:07 UTC

NP-MRD ID

NP0339743

Secondary Accession Numbers

None

Natural Product Identification

Common Name

L-arginino-succinate

Description

Based on a literature review very few articles have been published on L-arginino-succinate.

Structure

MOL SDF PDB SMILES InChI


  Mrv2104 05272301522D          

 20 19  0  0  0  0            999 V2000
   10.4743    3.5724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7599    3.9849    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.0454    3.5724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0454    2.7474    0.0000 N   0  3  0  0  0  2  0  0  0  0  0  0
    8.3309    3.9849    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.6164    3.5724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9020    3.9849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1875    3.5724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4730    3.9849    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1875    2.7474    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    7.6164    2.7474    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9020    2.3349    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.3309    2.3349    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   11.1888    3.9849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9033    3.5724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6177    3.9849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3322    3.5724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.0467    3.9849    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.3322    2.7474    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   12.6177    4.8099    0.0000 N   0  3  0  0  0  1  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  3  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  8 10  1  0  0  0  0
  6 11  1  0  0  0  0
 11 12  2  0  0  0  0
 11 13  1  0  0  0  0
  1 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
 17 18  2  0  0  0  0
 17 19  1  0  0  0  0
 16 20  1  0  0  0  0
M  CHG  5   4   1  10  -1  13  -1  19  -1  20   1
M  RAD  1  20   2
M  END
> <DATABASE_ID>
NP0339743

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[N+]C(CCCNC(=[N+])NC(CC([O-])=O)C([O-])=O)C([O-])=O

> <INCHI_IDENTIFIER>
InChI=1/C10H15N4O6/c11-5(8(17)18)2-1-3-13-10(12)14-6(9(19)20)4-7(15)16/h5-6,13-14H,1-4H2,(H,15,16)(H,17,18)(H,19,20)/q+2/p-3

> <INCHI_KEY>
KRGUQRPULONCQB-UHFFFAOYNA-K

> <FORMULA>
C10H12N4O6

> <MOLECULAR_WEIGHT>
284.229

> <EXACT_MASS>
284.076232702

> <JCHEM_ACCEPTOR_COUNT>
8

> <JCHEM_ATOM_COUNT>
32

> <JCHEM_AVERAGE_POLARIZABILITY>
25.434957243759783

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
-1

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
[1-carboxylato-4-({[(1,2-dicarboxylatoethyl)amino](iminiumyl)methyl}amino)butyl]azaniumyl

> <JCHEM_LOGP>
0.9883236629856422

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
2.7607725438249564

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.9649143288412405

> <JCHEM_POLAR_SURFACE_AREA>
184.58

> <JCHEM_REFRACTIVITY>
93.8288

> <JCHEM_ROTATABLE_BOND_COUNT>
9

> <JCHEM_RULE_OF_FIVE>
1

> <JCHEM_TRADITIONAL_IUPAC>
[1-carboxylato-4-({[(1,2-dicarboxylatoethyl)amino](iminio)methyl}amino)butyl]ammonio

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 27-MAY-23   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   27-MAY-23         0                                  
HETATM    1  C   UNK     0      19.552   6.668   0.000  0.00  0.00           C+0
HETATM    2  N   UNK     0      18.218   7.438   0.000  0.00  0.00           N+0
HETATM    3  C   UNK     0      16.885   6.668   0.000  0.00  0.00           C+0
HETATM    4  N   UNK     0      16.885   5.128   0.000  0.00  0.00           N+1
HETATM    5  N   UNK     0      15.551   7.438   0.000  0.00  0.00           N+0
HETATM    6  C   UNK     0      14.217   6.668   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      12.884   7.438   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      11.550   6.668   0.000  0.00  0.00           C+0
HETATM    9  O   UNK     0      10.216   7.438   0.000  0.00  0.00           O+0
HETATM   10  O   UNK     0      11.550   5.128   0.000  0.00  0.00           O-1
HETATM   11  C   UNK     0      14.217   5.128   0.000  0.00  0.00           C+0
HETATM   12  O   UNK     0      12.884   4.358   0.000  0.00  0.00           O+0
HETATM   13  O   UNK     0      15.551   4.358   0.000  0.00  0.00           O-1
HETATM   14  C   UNK     0      20.886   7.438   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      22.219   6.668   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      23.553   7.438   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      24.887   6.668   0.000  0.00  0.00           C+0
HETATM   18  O   UNK     0      26.220   7.438   0.000  0.00  0.00           O+0
HETATM   19  O   UNK     0      24.887   5.128   0.000  0.00  0.00           O-1
HETATM   20  N   UNK     0      23.553   8.978   0.000  0.00  0.00           N+1
CONECT    1    2   14                                                       
CONECT    2    1    3                                                       
CONECT    3    2    4    5                                                  
CONECT    4    3                                                            
CONECT    5    3    6                                                       
CONECT    6    5    7   11                                                  
CONECT    7    6    8                                                       
CONECT    8    7    9   10                                                  
CONECT    9    8                                                            
CONECT   10    8                                                            
CONECT   11    6   12   13                                                  
CONECT   12   11                                                            
CONECT   13   11                                                            
CONECT   14    1   15                                                       
CONECT   15   14   16                                                       
CONECT   16   15   17   20                                                  
CONECT   17   16   18   19                                                  
CONECT   18   17                                                            
CONECT   19   17                                                            
CONECT   20   16                                                            
MASTER        0    0    0    0    0    0    0    0   20    0   38    0
END

View in JSmol

Synonyms

Value	Source
L-Arginino-succinic acid	Generator

Chemical Formula

C₁₀H₁₂N₄O₆

Average Mass

284.2290 Da

Monoisotopic Mass

284.07623 Da

IUPAC Name

[1-carboxylato-4-({[(1,2-dicarboxylatoethyl)amino](iminiumyl)methyl}amino)butyl]azaniumyl

Traditional Name

[1-carboxylato-4-({[(1,2-dicarboxylatoethyl)amino](iminio)methyl}amino)butyl]ammonio

CAS Registry Number

Not Available

SMILES

[N+]C(CCCNC(=[N+])NC(CC([O-])=O)C([O-])=O)C([O-])=O

InChI Identifier

InChI=1/C10H15N4O6/c11-5(8(17)18)2-1-3-13-10(12)14-6(9(19)20)4-7(15)16/h5-6,13-14H,1-4H2,(H,15,16)(H,17,18)(H,19,20)/q+2/p-3

InChI Key

KRGUQRPULONCQB-UHFFFAOYNA-K

Experimental Spectra

Not Available

Predicted Spectra

Not Available

Chemical Shift Submissions

Not Available

Species

Species of Origin

Not Available

Chemical Taxonomy

Description

This compound belongs to the class of organic compounds known as arginine and derivatives. These are compounds containing arginine or a derivative thereof resulting from reaction of arginine at the amino group or the carboxy group, or from the replacement of any hydrogen of glycine by a heteroatom.

Kingdom

Organic compounds

Super Class

Organic acids and derivatives

Class

Carboxylic acids and derivatives

Sub Class

Amino acids, peptides, and analogues

Direct Parent

Arginine and derivatives

Alternative Parents

Substituents

Arginine or derivatives
Aspartic acid or derivatives
Tricarboxylic acid or derivatives
Carboxylic acid salt
Carboxylic acid
Organic nitrogen compound
Organic oxygen compound
Organopnictogen compound
Organic oxide
Hydrocarbon derivative
Organic salt
Organooxygen compound
Organonitrogen compound
Carbonyl group
Organic anion
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	0.99	ChemAxon
pKa (Strongest Acidic)	1.96	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	8	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	184.58 Å²	ChemAxon
Rotatable Bond Count	9	ChemAxon
Refractivity	93.83 m³·mol⁻¹	ChemAxon
Polarizability	25.43 Å³	ChemAxon
Number of Rings	0	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

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

Not Available

Showing NP-Card for L-arginino-succinate (NP0339743)

MOL for NP0339743 (L-arginino-succinate)

3D MOL for NP0339743 (L-arginino-succinate)

3D SDF for NP0339743 (L-arginino-succinate)

3D-SDF for NP0339743 (L-arginino-succinate)

PDB for NP0339743 (L-arginino-succinate)

3D PDB for NP0339743 (L-arginino-succinate)

SMILES for NP0339743 (L-arginino-succinate)

INCHI for NP0339743 (L-arginino-succinate)

Structure for NP0339743 (L-arginino-succinate)

3D Structure for NP0339743 (L-arginino-succinate)