NP-MRD: Showing NP-Card for 1-[(4s)-4-amino-4-carboxylatobutyl]-4-(c-hydroxycarbonimidoyl)pyridazin-1-ium (NP0272091)

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Record Information

Version

2.0

Created at

2022-09-08 18:35:43 UTC

Updated at

2022-09-08 18:35:44 UTC

NP-MRD ID

NP0272091

Secondary Accession Numbers

None

Natural Product Identification

Common Name

1-[(4s)-4-amino-4-carboxylatobutyl]-4-(c-hydroxycarbonimidoyl)pyridazin-1-ium

Description

1-[(4S)-4-amino-4-carboxylatobutyl]-4-(C-hydroxycarbonimidoyl)pyridazin-1-ium belongs to the class of organic compounds known as l-alpha-amino acids. These are alpha amino acids which have the L-configuration of the alpha-carbon atom. 1-[(4s)-4-amino-4-carboxylatobutyl]-4-(c-hydroxycarbonimidoyl)pyridazin-1-ium is found in Streptomyces griseofuscus. Based on a literature review very few articles have been published on 1-[(4S)-4-amino-4-carboxylatobutyl]-4-(C-hydroxycarbonimidoyl)pyridazin-1-ium.

Structure

MOL 3D MOL SDF PDB SMILES InChI

     RDKit          3D

 31 31  0  0  0  0  0  0  0  0999 V2000
    4.9133    1.3012    2.0722 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2922    1.2395    1.1159 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.7101    0.7407    0.0891 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3640    0.7288   -1.1634 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3721    0.1661    0.1332 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7750   -0.3642   -0.9987 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5095   -0.9045   -0.9432 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8569   -0.9131    0.2205 N   0  0  0  0  0  4  0  0  0  0  0  0
   -0.4696   -1.4683    0.3258 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4786   -0.3640    0.0541 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8830   -0.8468    0.1415 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8829    0.2214   -0.1277 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.6925    0.7980   -1.4500 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9039    1.2904    0.8759 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0204    1.5024    1.7365 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9952    2.1717    0.9031 O   0  0  0  0  0  1  0  0  0  0  0  0
    1.4148   -0.4115    1.3035 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.6532    0.1291    1.2995 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6007    1.6505   -1.5169 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3362   -0.3356   -1.9104 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0306   -1.3254   -1.8327 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6390   -1.8872    1.3374 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5452   -2.2823   -0.4131 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3176    0.4866    0.7134 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2416   -0.0042   -0.9783 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0906   -1.2254    1.1785 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0653   -1.7371   -0.5070 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9190   -0.2446   -0.1182 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9823    0.1410   -2.2002 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7654    1.2176   -1.5678 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0635    0.5293    2.2275 H   0  0  0  0  0  0  0  0  0  0  0  0
 13 12  1  0
 12 11  1  0
 11 10  1  0
 10  9  1  0
  9  8  1  0
  8  7  2  0
  7  6  1  0
  6  5  2  0
  5 18  1  0
 18 17  2  0
  5  3  1  0
  3  4  1  0
  3  2  2  0
 12 14  1  0
 14 16  1  0
 14 15  2  0
 17  8  1  0
 13 29  1  0
 13 30  1  0
 12 28  1  6
 11 26  1  0
 11 27  1  0
 10 24  1  0
 10 25  1  0
  9 22  1  0
  9 23  1  0
  7 21  1  0
  6 20  1  0
 18 31  1  0
  4 19  1  0
  2  1  1  0
M  CHG  2   8   1  16  -1
M  END


  Mrv1652309082220352D          

 17 17  0  0  1  0            999 V2000
   -2.8579    3.3000    0.0000 N   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
   -2.1434    4.5375    0.0000 O   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
   -0.7145    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.4750    0.0000 N   0  3  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    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    2.4750    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.8579    3.3000    0.0000 N   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
    4.2868    2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    1.2375    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   -0.7145    2.0625    0.0000 N   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  2  2  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  6  0  0  0
 11 13  1  0  0  0  0
 13 14  2  0  0  0  0
 13 15  1  0  0  0  0
  7 16  1  0  0  0  0
 16 17  2  0  0  0  0
  4 17  1  0  0  0  0
M  CHG  2   7   1  15  -1
M  END
> <DATABASE_ID>
NP0272091

> <DATABASE_NAME>
NP-MRD

> <SMILES>
N[C@@H](CCC[N+]1=CC=C(C=N1)C(O)=N)C([O-])=O

> <INCHI_IDENTIFIER>
InChI=1S/C10H14N4O3/c11-8(10(16)17)2-1-4-14-5-3-7(6-13-14)9(12)15/h3,5-6,8H,1-2,4,11H2,(H2-,12,15,16,17)/t8-/m0/s1

> <INCHI_KEY>
CMJGDZIQSOCNDZ-QMMMGPOBSA-N

> <FORMULA>
C10H14N4O3

> <MOLECULAR_WEIGHT>
238.247

> <EXACT_MASS>
238.106590327

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
31

> <JCHEM_AVERAGE_POLARIZABILITY>
23.657342434593637

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
1-[(4S)-4-amino-4-carboxybutyl]-4-(C-hydroxycarbonimidoyl)pyridazin-1-ium

> <JCHEM_LOGP>
-6.039052290106838

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
7.066704012033047

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.2144164772579886

> <JCHEM_PKA_STRONGEST_BASIC>
9.521109013754335

> <JCHEM_POLAR_SURFACE_AREA>
127.00000000000001

> <JCHEM_REFRACTIVITY>
93.4462

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <JCHEM_TRADITIONAL_IUPAC>
1-[(4S)-4-amino-4-carboxybutyl]-4-(C-hydroxycarbonimidoyl)pyridazin-1-ium

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 08-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   08-SEP-22         0                                  
HETATM    1  N   UNK     0      -5.335   6.160   0.000  0.00  0.00           N+0
HETATM    2  C   UNK     0      -4.001   6.930   0.000  0.00  0.00           C+0
HETATM    3  O   UNK     0      -4.001   8.470   0.000  0.00  0.00           O+0
HETATM    4  C   UNK     0      -2.667   6.160   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -1.334   6.930   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       0.000   6.160   0.000  0.00  0.00           C+0
HETATM    7  N   UNK     0       0.000   4.620   0.000  0.00  0.00           N+1
HETATM    8  C   UNK     0       1.334   3.850   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       2.667   4.620   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       4.001   3.850   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       5.335   4.620   0.000  0.00  0.00           C+0
HETATM   12  N   UNK     0       5.335   6.160   0.000  0.00  0.00           N+0
HETATM   13  C   UNK     0       6.668   3.850   0.000  0.00  0.00           C+0
HETATM   14  O   UNK     0       8.002   4.620   0.000  0.00  0.00           O+0
HETATM   15  O   UNK     0       6.668   2.310   0.000  0.00  0.00           O-1
HETATM   16  N   UNK     0      -1.334   3.850   0.000  0.00  0.00           N+0
HETATM   17  C   UNK     0      -2.667   4.620   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3    4                                                  
CONECT    3    2                                                            
CONECT    4    2    5   17                                                  
CONECT    5    4    6                                                       
CONECT    6    5    7                                                       
CONECT    7    6    8   16                                                  
CONECT    8    7    9                                                       
CONECT    9    8   10                                                       
CONECT   10    9   11                                                       
CONECT   11   10   12   13                                                  
CONECT   12   11                                                            
CONECT   13   11   14   15                                                  
CONECT   14   13                                                            
CONECT   15   13                                                            
CONECT   16    7   17                                                       
CONECT   17   16    4                                                       
MASTER        0    0    0    0    0    0    0    0   17    0   34    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₁₀H₁₄N₄O₃

Average Mass

238.2470 Da

Monoisotopic Mass

238.10659 Da

IUPAC Name

1-[(4S)-4-amino-4-carboxybutyl]-4-(C-hydroxycarbonimidoyl)pyridazin-1-ium

Traditional Name

1-[(4S)-4-amino-4-carboxybutyl]-4-(C-hydroxycarbonimidoyl)pyridazin-1-ium

CAS Registry Number

Not Available

SMILES

N[C@@H](CCC[N+]1=CC=C(C=N1)C(O)=N)C([O-])=O

InChI Identifier

InChI=1S/C10H14N4O3/c11-8(10(16)17)2-1-4-14-5-3-7(6-13-14)9(12)15/h3,5-6,8H,1-2,4,11H2,(H2-,12,15,16,17)/t8-/m0/s1

InChI Key

CMJGDZIQSOCNDZ-QMMMGPOBSA-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, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 252 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 50 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 75 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 101 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 126 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 151 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 176 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 201 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 226 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, H₂O, 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
Streptomyces griseofuscus	LOTUS Database	35616633

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as l-alpha-amino acids. These are alpha amino acids which have the L-configuration of the alpha-carbon atom.

Kingdom

Organic compounds

Super Class

Organic acids and derivatives

Class

Carboxylic acids and derivatives

Sub Class

Amino acids, peptides, and analogues

Direct Parent

L-alpha-amino acids

Alternative Parents

Substituents

L-alpha-amino acid
Pyridazine
Heteroaromatic compound
Carboxylic acid salt
Amino acid
Carboximidic acid
Carboximidic acid derivative
Carboxylic acid
Monocarboxylic acid or derivatives
Organoheterocyclic compound
Azacycle
Organic zwitterion
Amine
Primary amine
Organooxygen compound
Organonitrogen compound
Organic oxygen compound
Primary aliphatic amine
Carbonyl group
Organic salt
Organopnictogen compound
Organic oxide
Organic nitrogen compound
Hydrocarbon derivative
Aromatic heteromonocyclic compound

Molecular Framework

Aromatic heteromonocyclic 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	-6	ChemAxon
pKa (Strongest Acidic)	1.21	ChemAxon
pKa (Strongest Basic)	9.52	ChemAxon
Physiological Charge	1	ChemAxon
Hydrogen Acceptor Count	6	ChemAxon
Hydrogen Donor Count	3	ChemAxon
Polar Surface Area	127 Å²	ChemAxon
Rotatable Bond Count	6	ChemAxon
Refractivity	93.45 m³·mol⁻¹	ChemAxon
Polarizability	23.66 Å³	ChemAxon
Number of Rings	1	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

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

163188194

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for 1-[(4s)-4-amino-4-carboxylatobutyl]-4-(c-hydroxycarbonimidoyl)pyridazin-1-ium (NP0272091)

MOL for NP0272091 (1-[(4s)-4-amino-4-carboxylatobutyl]-4-(c-hydroxycarbonimidoyl)pyridazin-1-ium)

3D MOL for NP0272091 (1-[(4s)-4-amino-4-carboxylatobutyl]-4-(c-hydroxycarbonimidoyl)pyridazin-1-ium)

3D SDF for NP0272091 (1-[(4s)-4-amino-4-carboxylatobutyl]-4-(c-hydroxycarbonimidoyl)pyridazin-1-ium)

3D-SDF for NP0272091 (1-[(4s)-4-amino-4-carboxylatobutyl]-4-(c-hydroxycarbonimidoyl)pyridazin-1-ium)

PDB for NP0272091 (1-[(4s)-4-amino-4-carboxylatobutyl]-4-(c-hydroxycarbonimidoyl)pyridazin-1-ium)

3D PDB for NP0272091 (1-[(4s)-4-amino-4-carboxylatobutyl]-4-(c-hydroxycarbonimidoyl)pyridazin-1-ium)

SMILES for NP0272091 (1-[(4s)-4-amino-4-carboxylatobutyl]-4-(c-hydroxycarbonimidoyl)pyridazin-1-ium)

INCHI for NP0272091 (1-[(4s)-4-amino-4-carboxylatobutyl]-4-(c-hydroxycarbonimidoyl)pyridazin-1-ium)

Structure for NP0272091 (1-[(4s)-4-amino-4-carboxylatobutyl]-4-(c-hydroxycarbonimidoyl)pyridazin-1-ium)

3D Structure for NP0272091 (1-[(4s)-4-amino-4-carboxylatobutyl]-4-(c-hydroxycarbonimidoyl)pyridazin-1-ium)