NP-MRD: Showing NP-Card for n-(2-oxooxolan-3-yl)heptanimidic acid (NP0214877)

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Record Information

Version

2.0

Created at

2022-09-05 14:17:58 UTC

Updated at

2022-09-05 14:17:58 UTC

NP-MRD ID

NP0214877

Secondary Accession Numbers

None

Natural Product Identification

Common Name

n-(2-oxooxolan-3-yl)heptanimidic acid

Description

N-(2-oxooxolan-3-yl)heptanimidic acid belongs to the class of organic compounds known as n-acyl-alpha amino acids and derivatives. N-acyl-alpha amino acids and derivatives are compounds containing an alpha amino acid (or a derivative thereof) which bears an acyl group at its terminal nitrogen atom. n-(2-oxooxolan-3-yl)heptanimidic acid is found in Cronobacter sakazakii. N-(2-oxooxolan-3-yl)heptanimidic acid is a moderately basic compound (based on its pKa).

Structure

MOL 3D MOL SDF PDB SMILES InChI

     RDKit          3D

 34 34  0  0  0  0  0  0  0  0999 V2000
    5.0880   -0.8510    0.3234 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3615    0.4410   -0.0011 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8739    0.1213   -0.0850 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0629    1.3348   -0.4025 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6167    0.9837   -0.4956 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1197    0.4224    0.8025 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3103    0.1259    0.6256 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1760    1.1316    0.3044 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7339   -1.0554    0.7708 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1154   -1.4610    0.6214 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.6073   -1.0372   -0.7195 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8547   -0.2416   -0.4281 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1102   -0.3904    0.9561 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9063   -0.6388    1.6000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5460   -0.2608    2.7542 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9996   -1.5813   -0.5098 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6576   -1.2882    1.2595 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1700   -0.6637    0.4937 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7352    0.8282   -0.9697 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5791    1.1702    0.7984 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7457   -0.6386   -0.8811 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6192   -0.3359    0.8977 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2374    2.1689    0.3227 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3620    1.7401   -1.4047 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0077    1.8701   -0.8305 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4341    0.2336   -1.3200 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6631   -0.5241    1.0417 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3074    1.1024    1.6585 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8513    2.0450    0.0078 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2817   -2.5049    0.8812 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8522   -0.4422   -1.2934 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8470   -1.9600   -1.3184 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7045   -0.6819   -1.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7438    0.8379   -0.6353 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  7  9  2  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  2  0
 14 10  1  0
  1 16  1  0
  1 17  1  0
  1 18  1  0
  2 19  1  0
  2 20  1  0
  3 21  1  0
  3 22  1  0
  4 23  1  0
  4 24  1  0
  5 25  1  0
  5 26  1  0
  6 27  1  0
  6 28  1  0
  8 29  1  0
 10 30  1  1
 11 31  1  0
 11 32  1  0
 12 33  1  0
 12 34  1  0
M  END


  Mrv0541 09041212492D          

 15 15  0  0  0  0            999 V2000
   -3.1255    5.6386    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4110    5.2261    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6966    5.6386    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9821    5.2261    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2676    5.6386    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4468    5.2261    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3439    5.3031    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8960    5.9162    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5902    5.6386    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1613    5.6386    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6765    6.4591    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8758    5.2261    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.1613    6.4636    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0634    7.0111    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4835    6.6306    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  3  2  1  0  0  0  0
  4  3  1  0  0  0  0
  5  4  1  0  0  0  0
  6  5  1  0  0  0  0
  8  7  1  0  0  0  0
  9  7  1  0  0  0  0
 10  6  1  0  0  0  0
 11  9  1  0  0  0  0
 12  9  1  4  0  0  0
 12 10  2  0  0  0  0
 13 10  1  0  0  0  0
 14 11  2  0  0  0  0
 15  8  1  0  0  0  0
 15 11  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0214877

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CCCCCCC(O)=NC1CCOC1=O

> <INCHI_IDENTIFIER>
InChI=1S/C11H19NO3/c1-2-3-4-5-6-10(13)12-9-7-8-15-11(9)14/h9H,2-8H2,1H3,(H,12,13)

> <INCHI_KEY>
FTMZLSDESAOPSZ-UHFFFAOYSA-N

> <FORMULA>
C11H19NO3

> <MOLECULAR_WEIGHT>
213.2735

> <EXACT_MASS>
213.136493479

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_AVERAGE_POLARIZABILITY>
23.84978945797392

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
N-(2-oxooxolan-3-yl)heptanimidic acid

> <ALOGPS_LOGP>
2.38

> <JCHEM_LOGP>
2.216070819333333

> <ALOGPS_LOGS>
-2.63

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
7.643720243716231

> <JCHEM_PKA_STRONGEST_BASIC>
1.5851687403336545

> <JCHEM_POLAR_SURFACE_AREA>
58.89

> <JCHEM_REFRACTIVITY>
56.41060000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
5.04e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
N-(2-oxooxolan-3-yl)heptanimidic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 04-SEP-12   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   04-SEP-12         0                                  
HETATM    1  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   12  N   UNK     0       0.000   0.000   0.000  0.00  0.00           N+0
HETATM   13  O   UNK     0       0.000   0.000   0.000  0.00  0.00           O+0
HETATM   14  O   UNK     0       0.000   0.000   0.000  0.00  0.00           O+0
HETATM   15  O   UNK     0       0.000   0.000   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4                                                       
CONECT    4    3    5                                                       
CONECT    5    4    6                                                       
CONECT    6    5   10                                                       
CONECT    7    8    9                                                       
CONECT    8    7   15                                                       
CONECT    9    7   11   12                                                  
CONECT   10    6   12   13                                                  
CONECT   11    9   14   15                                                  
CONECT   12    9   10                                                       
CONECT   13   10                                                            
CONECT   14   11                                                            
CONECT   15    8   11                                                       
MASTER        0    0    0    0    0    0    0    0   15    0   30    0
END

View in JSmol

Synonyms

Value	Source
N-(2-Oxooxolan-3-yl)heptanimidate	Generator

Chemical Formula

C₁₁H₁₉NO₃

Average Mass

213.2735 Da

Monoisotopic Mass

213.13649 Da

IUPAC Name

N-(2-oxooxolan-3-yl)heptanimidic acid

Traditional Name

N-(2-oxooxolan-3-yl)heptanimidic acid

CAS Registry Number

Not Available

SMILES

CCCCCCC(O)=NC1CCOC1=O

InChI Identifier

InChI=1S/C11H19NO3/c1-2-3-4-5-6-10(13)12-9-7-8-15-11(9)14/h9H,2-8H2,1H3,(H,12,13)

InChI Key

FTMZLSDESAOPSZ-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, 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
Cronobacter sakazakii	LOTUS Database	35616633

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as n-acyl-alpha amino acids and derivatives. N-acyl-alpha amino acids and derivatives are compounds containing an alpha amino acid (or a derivative thereof) which bears an acyl group at its terminal nitrogen atom.

Kingdom

Organic compounds

Super Class

Organic acids and derivatives

Class

Carboxylic acids and derivatives

Sub Class

Amino acids, peptides, and analogues

Direct Parent

N-acyl-alpha amino acids and derivatives

Alternative Parents

Substituents

Alpha-amino acid ester
N-acyl-alpha amino acid or derivatives
Acyl-homoserine lactone
Fatty amide
Gamma butyrolactone
Fatty acyl
N-acyl-amine
Oxolane
Carboxamide group
Carboxylic acid ester
Lactone
Secondary carboxylic acid amide
Oxacycle
Organoheterocyclic compound
Monocarboxylic acid or derivatives
Organic nitrogen compound
Hydrocarbon derivative
Organic oxide
Organopnictogen compound
Carbonyl group
Organic oxygen compound
Organooxygen compound
Organonitrogen compound
Aliphatic heteromonocyclic compound

Molecular Framework

Aliphatic 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	2.38	ALOGPS
logP	2.22	ChemAxon
logS	-2.6	ALOGPS
pKa (Strongest Acidic)	7.64	ChemAxon
pKa (Strongest Basic)	1.59	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	3	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	58.89 Å²	ChemAxon
Rotatable Bond Count	6	ChemAxon
Refractivity	56.41 m³·mol⁻¹	ChemAxon
Polarizability	23.85 Å³	ChemAxon
Number of Rings	1	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

5057188

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for n-(2-oxooxolan-3-yl)heptanimidic acid (NP0214877)

MOL for NP0214877 (n-(2-oxooxolan-3-yl)heptanimidic acid)

3D MOL for NP0214877 (n-(2-oxooxolan-3-yl)heptanimidic acid)

3D SDF for NP0214877 (n-(2-oxooxolan-3-yl)heptanimidic acid)

3D-SDF for NP0214877 (n-(2-oxooxolan-3-yl)heptanimidic acid)

PDB for NP0214877 (n-(2-oxooxolan-3-yl)heptanimidic acid)

3D PDB for NP0214877 (n-(2-oxooxolan-3-yl)heptanimidic acid)

SMILES for NP0214877 (n-(2-oxooxolan-3-yl)heptanimidic acid)

INCHI for NP0214877 (n-(2-oxooxolan-3-yl)heptanimidic acid)

Structure for NP0214877 (n-(2-oxooxolan-3-yl)heptanimidic acid)

3D Structure for NP0214877 (n-(2-oxooxolan-3-yl)heptanimidic acid)