NP-MRD: Showing NP-Card for Nitraminoacetic acid (NP0021710)

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Record Information

Version

2.0

Created at

2021-01-06 06:59:15 UTC

Updated at

2021-07-15 17:37:04 UTC

NP-MRD ID

NP0021710

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Nitraminoacetic acid

Provided By

NPAtlas

Description

Nitraminoacetic acid is found in Streptomyces. It was first documented in 1968 (PMID: 5671992). Based on a literature review very few articles have been published on 2-(nitroamino)acetic acid (PMID: 34383398) (PMID: 34383397) (PMID: 34383396) (PMID: 34384147) (PMID: 34384146) (PMID: 34384145).

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI

HEADER    PROTEIN                                 24-JUN-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   24-JUN-21         0                                  
HETATM    1  O   UNK     0      -2.288  -1.475   0.369  0.00  0.00           O+0
HETATM    2  C   UNK     0      -1.590  -0.486   0.053  0.00  0.00           C+0
HETATM    3  O   UNK     0      -2.049   0.830   0.185  0.00  0.00           O+0
HETATM    4  C   UNK     0      -0.205  -0.603  -0.505  0.00  0.00           C+0
HETATM    5  N   UNK     0       0.632   0.276   0.290  0.00  0.00           N+0
HETATM    6  N   UNK     0       2.035   0.285   0.181  0.00  0.00           N+1
HETATM    7  O   UNK     0       2.713  -0.758   0.223  0.00  0.00           O+0
HETATM    8  O   UNK     0       2.612   1.539   0.092  0.00  0.00           O-1
HETATM    9  H   UNK     0      -1.966   1.396  -0.652  0.00  0.00           H+0
HETATM   10  H   UNK     0       0.146  -1.668  -0.449  0.00  0.00           H+0
HETATM   11  H   UNK     0      -0.287  -0.251  -1.560  0.00  0.00           H+0
HETATM   12  H   UNK     0       0.247   0.914   1.037  0.00  0.00           H+0
CONECT    1    2                                                            
CONECT    2    1    3    4                                                  
CONECT    3    2    9                                                       
CONECT    4    2    5   10   11                                             
CONECT    5    4    6   12                                                  
CONECT    6    5    7    8                                                  
CONECT    7    6                                                            
CONECT    8    6                                                            
CONECT    9    3                                                            
CONECT   10    4                                                            
CONECT   11    4                                                            
CONECT   12    5                                                            
MASTER        0    0    0    0    0    0    0    0   12    0   22    0
END

View in JSmol View NMR Assignments

Synonyms

Value	Source
2-(Nitroamino)acetate	Generator
Nitraminoacetate	Generator

Chemical Formula

C₂H₄N₂O₄

Average Mass

120.0640 Da

Monoisotopic Mass

120.01711 Da

IUPAC Name

{[(carboxymethyl)amino]nitro}-lambda1-oxidanyl

Traditional Name

[(carboxymethyl)aminonitro]-lambda1-oxidanyl

CAS Registry Number

Not Available

SMILES

OC(=O)CN[N+]([O-])=O

InChI Identifier

InChI=1S/C2H4N2O4/c5-2(6)1-3-4(7)8/h3H,1H2,(H,5,6)

InChI Key

MJHPFRRMGOFOJL-UHFFFAOYSA-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, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 252 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 50 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 75 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 101 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 126 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 151 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 176 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 201 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 226 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, D₂O, 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	NPAtlas	5671992

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	-0.4	ALOGPS
logP	-2.4	ChemAxon
logS	-1.3	ALOGPS
pKa (Strongest Acidic)	3.5	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	4	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	92.47 Å²	ChemAxon
Rotatable Bond Count	3	ChemAxon
Refractivity	21.99 m³·mol⁻¹	ChemAxon
Polarizability	9 Å³	ChemAxon
Number of Rings	0	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

NPAtlas ID

NPA021235

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

23521

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

25184

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Miyazaki Y, Kono Y, Shimazu A, Takeuchi S, Yonehara H: Production of nitraminoacetic acid by Streptomyces noursei 8054-MC3. J Antibiot (Tokyo). 1968 Apr;21(4):279-82. doi: 10.7164/antibiotics.21.279. [PubMed:5671992 ]
Mitchell PM: The cost-effectiveness of what in health and care?. 2021 Feb. [PubMed:34383398 ]
Authors unspecified: Ozanimod. 2012. [PubMed:34383397 ]
Authors unspecified: Ponesimod. 2012. [PubMed:34383396 ]
Lee J, Cho Y, Choi KH, Hwang I, Oh YL: Metastatic leiomyosarcoma of the thyroid gland: cytologic findings and differential diagnosis. J Pathol Transl Med. 2021 Aug 13. pii: jptm.2021.06.23. doi: 10.4132/jptm.2021.06.23. [PubMed:34384147 ]
Rossouw HM, Nagel SE, Pillay TS: Comparability of 11 different equations for estimating LDL cholesterol on different analysers. Clin Chem Lab Med. 2021 Aug 11. pii: cclm-2021-0747. doi: 10.1515/cclm-2021-0747. [PubMed:34384146 ]
Winkel P, Hilden J, Jakobsen JC, Lindschou J, Jensen GB, Kjoller E, Sajadieh A, Kastrup J, Kolmos HJ, Larsson A, Arnlov J, Bjerre M, Gluud C: A screening method to spot biomarkers that may warn of serious events in a chronic disease - illustrated by cardiological CLARICOR trial data. Clin Chem Lab Med. 2021 Aug 12. pii: cclm-2021-0333. doi: 10.1515/cclm-2021-0333. [PubMed:34384145 ]
Lombardi Y, Hiesse C, Ridel C, Touzot M: From combined heart-kidney to kidney transplantation program: what nephrologists should know about dilated cardiomyopathy. Transpl Int. 2021 Aug;34(8):1573-1575. doi: 10.1111/tri.13948. [PubMed:34384144 ]
Kennedy LJ, Cukier S, Khoury L, Steeves D: 'You drink at home so they can go to work safely': A case study exploring alcohol marketing during the COVID-19 pandemic. Drug Alcohol Rev. 2021 Aug 12. doi: 10.1111/dar.13374. [PubMed:34384143 ]

Showing NP-Card for Nitraminoacetic acid (NP0021710)

MOL for NP0021710 (Nitraminoacetic acid)

3D MOL for NP0021710 (Nitraminoacetic acid)

3D SDF for NP0021710 (Nitraminoacetic acid)

3D-SDF for NP0021710 (Nitraminoacetic acid)

PDB for NP0021710 (Nitraminoacetic acid)

3D PDB for NP0021710 (Nitraminoacetic acid)

SMILES for NP0021710 (Nitraminoacetic acid)

INCHI for NP0021710 (Nitraminoacetic acid)

Structure for NP0021710 (Nitraminoacetic acid)

3D Structure for NP0021710 (Nitraminoacetic acid)