NP-MRD: Showing NP-Card for 3''-deamino-3''-oxonicotianamine (NP0339691)

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Record Information

Version

2.0

Created at

2024-09-11 23:04:42 UTC

Updated at

2024-09-11 23:04:42 UTC

NP-MRD ID

NP0339691

Secondary Accession Numbers

None

Natural Product Identification

Common Name

3''-deamino-3''-oxonicotianamine

Description

3''-Deamino-3''-oxonicotianamine belongs to the class of organic compounds known as alpha amino acids. These are amino acids in which the amino group is attached to the carbon atom immediately adjacent to the carboxylate group (alpha carbon). Based on a literature review very few articles have been published on 3''-deamino-3''-oxonicotianamine.

Structure

MOL SDF PDB SMILES InChI


  Mrv2104 05272301362D          

 21 21  0  0  0  0            999 V2000
    1.9093   -0.1428    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9093   -0.9678    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1948   -1.3803    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4804   -0.9678    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2341   -1.3803    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
   -0.4476   -2.1771    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2445   -1.9636    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0310   -1.1667    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0351   -2.8916    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4476   -3.6061    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    0.7899   -2.8916    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6238   -1.3803    0.0000 N   0  3  0  0  0  2  0  0  0  0  0  0
    3.3383   -0.9678    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0527   -1.3803    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7672   -0.9678    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4817   -1.3803    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1961   -0.9678    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    5.4817   -2.2053    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7672   -0.1428    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6238    0.2697    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    1.1948    0.2697    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  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
  5  8  1  0  0  0  0
  6  9  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  2  0  0  0  0
  2 12  1  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
 15 19  2  0  0  0  0
  1 20  1  0  0  0  0
  1 21  2  0  0  0  0
M  CHG  5   5   1  10  -1  12   1  17  -1  20  -1
M  RAD  1   5   2
M  END
> <DATABASE_ID>
NP0339691

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[O-]C(=O)C(CC[N+]1CCC1C([O-])=O)[N+]CCC(=O)C([O-])=O

> <INCHI_IDENTIFIER>
InChI=1/C12H17N2O7/c15-9(12(20)21)1-4-13-7(10(16)17)2-5-14-6-3-8(14)11(18)19/h7-8H,1-6H2,(H,16,17)(H,18,19)(H,20,21)/q+2/p-3

> <INCHI_KEY>
RPGJYKVCHUARBL-UHFFFAOYNA-K

> <FORMULA>
C12H14N2O7

> <MOLECULAR_WEIGHT>
298.252

> <EXACT_MASS>
298.080649379

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_ATOM_COUNT>
35

> <JCHEM_AVERAGE_POLARIZABILITY>
27.44812658768356

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
-1

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-carboxylato-1-{3-carboxylato-3-[(3-carboxylato-3-oxopropyl)azaniumyl]propyl}azetidin-1-ium-1-yl

> <JCHEM_LOGP>
-2.3443289113476915

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
3.0927573301735762

> <JCHEM_PKA_STRONGEST_ACIDIC>
2.519417965016043

> <JCHEM_PKA_STRONGEST_BASIC>
-9.783465740247214

> <JCHEM_POLAR_SURFACE_AREA>
160.28

> <JCHEM_REFRACTIVITY>
100.1754

> <JCHEM_ROTATABLE_BOND_COUNT>
10

> <JCHEM_RULE_OF_FIVE>
1

> <JCHEM_TRADITIONAL_IUPAC>
2-carboxylato-1-{3-carboxylato-3-[(3-carboxylato-3-oxopropyl)ammonio]propyl}azetidin-1-ium-1-yl

> <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       3.564  -0.266   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       3.564  -1.806   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       2.230  -2.576   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       0.897  -1.806   0.000  0.00  0.00           C+0
HETATM    5  N   UNK     0      -0.437  -2.576   0.000  0.00  0.00           N+1
HETATM    6  C   UNK     0      -0.836  -4.064   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -2.323  -3.665   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -1.925  -2.178   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -0.066  -5.398   0.000  0.00  0.00           C+0
HETATM   10  O   UNK     0      -0.836  -6.731   0.000  0.00  0.00           O-1
HETATM   11  O   UNK     0       1.474  -5.398   0.000  0.00  0.00           O+0
HETATM   12  N   UNK     0       4.898  -2.576   0.000  0.00  0.00           N+1
HETATM   13  C   UNK     0       6.231  -1.806   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       7.565  -2.576   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       8.899  -1.806   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      10.232  -2.576   0.000  0.00  0.00           C+0
HETATM   17  O   UNK     0      11.566  -1.806   0.000  0.00  0.00           O-1
HETATM   18  O   UNK     0      10.232  -4.116   0.000  0.00  0.00           O+0
HETATM   19  O   UNK     0       8.899  -0.266   0.000  0.00  0.00           O+0
HETATM   20  O   UNK     0       4.898   0.504   0.000  0.00  0.00           O-1
HETATM   21  O   UNK     0       2.230   0.504   0.000  0.00  0.00           O+0
CONECT    1    2   20   21                                                  
CONECT    2    1    3   12                                                  
CONECT    3    2    4                                                       
CONECT    4    3    5                                                       
CONECT    5    4    6    8                                                  
CONECT    6    5    7    9                                                  
CONECT    7    6    8                                                       
CONECT    8    7    5                                                       
CONECT    9    6   10   11                                                  
CONECT   10    9                                                            
CONECT   11    9                                                            
CONECT   12    2   13                                                       
CONECT   13   12   14                                                       
CONECT   14   13   15                                                       
CONECT   15   14   16   19                                                  
CONECT   16   15   17   18                                                  
CONECT   17   16                                                            
CONECT   18   16                                                            
CONECT   19   15                                                            
CONECT   20    1                                                            
CONECT   21    1                                                            
MASTER        0    0    0    0    0    0    0    0   21    0   42    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₁₂H₁₄N₂O₇

Average Mass

298.2520 Da

Monoisotopic Mass

298.08065 Da

IUPAC Name

2-carboxylato-1-{3-carboxylato-3-[(3-carboxylato-3-oxopropyl)azaniumyl]propyl}azetidin-1-ium-1-yl

Traditional Name

2-carboxylato-1-{3-carboxylato-3-[(3-carboxylato-3-oxopropyl)ammonio]propyl}azetidin-1-ium-1-yl

CAS Registry Number

Not Available

SMILES

[O-]C(=O)C(CC[N+]1CCC1C([O-])=O)[N+]CCC(=O)C([O-])=O

InChI Identifier

InChI=1/C12H17N2O7/c15-9(12(20)21)1-4-13-7(10(16)17)2-5-14-6-3-8(14)11(18)19/h7-8H,1-6H2,(H,16,17)(H,18,19)(H,20,21)/q+2/p-3

InChI Key

RPGJYKVCHUARBL-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 alpha amino acids. These are amino acids in which the amino group is attached to the carbon atom immediately adjacent to the carboxylate group (alpha carbon).

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 acids

Alternative Parents

Substituents

Alpha-amino acid
Tricarboxylic acid or derivatives
Azetidinecarboxylic acid
Keto acid
Alpha-keto acid
Ketone
Carboxylic acid salt
Azetidine
Azacycle
Organoheterocyclic compound
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 heteromonocyclic compound

Molecular Framework

Aliphatic heteromonocyclic compounds

External Descriptors

a small molecule (CPD-7228 )

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	-2.3	ChemAxon
pKa (Strongest Acidic)	2.52	ChemAxon
pKa (Strongest Basic)	-9.8	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	7	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	160.28 Å²	ChemAxon
Rotatable Bond Count	10	ChemAxon
Refractivity	100.18 m³·mol⁻¹	ChemAxon
Polarizability	27.45 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

Not Available

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Not Available

Showing NP-Card for 3''-deamino-3''-oxonicotianamine (NP0339691)

MOL for NP0339691 (3''-deamino-3''-oxonicotianamine)

3D MOL for NP0339691 (3''-deamino-3''-oxonicotianamine)

3D SDF for NP0339691 (3''-deamino-3''-oxonicotianamine)

3D-SDF for NP0339691 (3''-deamino-3''-oxonicotianamine)

PDB for NP0339691 (3''-deamino-3''-oxonicotianamine)

3D PDB for NP0339691 (3''-deamino-3''-oxonicotianamine)

SMILES for NP0339691 (3''-deamino-3''-oxonicotianamine)

INCHI for NP0339691 (3''-deamino-3''-oxonicotianamine)

Structure for NP0339691 (3''-deamino-3''-oxonicotianamine)

3D Structure for NP0339691 (3''-deamino-3''-oxonicotianamine)