NP-MRD: Showing NP-Card for {[(2s)-1-methoxy-1-oxohexan-2-yl]-c-hydroxycarbonimidoyl}methanediazonium (NP0268807)

Jump To Section:

Identification Spectra BioTaxonomy ChemoTaxonomy Physical properties Links References XML

Record Information

Version

2.0

Created at

2022-09-08 14:02:59 UTC

Updated at

2022-09-08 14:02:59 UTC

NP-MRD ID

NP0268807

Secondary Accession Numbers

None

Natural Product Identification

Common Name

{[(2s)-1-methoxy-1-oxohexan-2-yl]-c-hydroxycarbonimidoyl}methanediazonium

Description

{[(2s)-1-methoxy-1-oxohexan-2-yl]-c-hydroxycarbonimidoyl}methanediazonium is found in Apis cerana.

Structure

MOL 3D MOL SDF PDB SMILES InChI

     RDKit          3D

 31 30  0  0  0  0  0  0  0  0999 V2000
   -3.4500    0.8060    1.0456 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5471   -0.2582    1.6226 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5399   -0.7234    0.6149 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6916    0.4530    0.1845 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3488    0.0501   -0.8358 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.2619   -0.9344   -0.3835 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4669   -2.2110   -0.9641 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7788   -2.4987   -1.9704 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4325   -3.2077   -0.4569 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0785   -2.6391    0.6808 N   0  0  0  0  0  4  0  0  0  0  0  0
    3.5755   -2.1827    1.5708 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.0958    1.2888   -1.1785 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3463    1.3181   -1.0393 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4463    2.4234   -1.6518 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2176    3.5528   -1.9535 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0764    1.8003    1.3598 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4832    0.6683    1.4204 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3723    0.7393   -0.0561 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0754    0.1516    2.5278 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2004   -1.1212    1.9215 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0736   -1.0935   -0.2845 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9429   -1.5465    1.0263 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2734    0.9801    1.0526 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3737    1.1647   -0.3282 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2184   -0.2961   -1.7357 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8504   -0.7067    0.4651 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9573   -4.1383   -0.0957 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2029   -3.4936   -1.1861 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5960    4.4577   -1.9402 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0323    3.7248   -1.2002 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6304    3.4721   -2.9885 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  2  0
  7  9  1  0
  9 10  1  0
 10 11  3  0
  5 12  1  0
 12 13  2  0
 12 14  1  0
 14 15  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  6
  6 26  1  0
  9 27  1  0
  9 28  1  0
 15 29  1  0
 15 30  1  0
 15 31  1  0
M  CHG  1  10   1
M  END


  Mrv1533006081517382D          

 15 14  0  0  1  0            999 V2000
   -0.3815    0.3778    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.3815   -0.4468    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2388    0.8029    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3233    0.7883    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3233   -0.8501    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0598    0.3414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3196    1.6021    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0317    0.3815    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0317   -0.4468    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3233   -1.6675    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0598   -0.6612    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3851    2.0089    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7365   -0.8501    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
   -1.3442   -1.0716    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7500   -0.3088    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  1  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  3  6  1  0  0  0  0
  4  7  1  0  0  0  0
  4  8  2  0  0  0  0
  5  9  1  0  0  0  0
  5 10  2  0  0  0  0
  6 11  1  0  0  0  0
  7 12  1  0  0  0  0
  9 13  1  0  0  0  0
 11 14  1  0  0  0  0
 13 15  3  0  0  0  0
M  CHG  1  13   1
M  END
> <DATABASE_ID>
NP0268807

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CCCC[C@H](NC(=O)C[N+]#N)C(=O)OC

> <INCHI_IDENTIFIER>
InChI=1S/C9H15N3O3/c1-3-4-5-7(9(14)15-2)12-8(13)6-11-10/h7H,3-6H2,1-2H3/p+1/t7-/m0/s1

> <INCHI_KEY>
OZHCMJTXDLRZPF-ZETCQYMHSA-O

> <FORMULA>
C9H16N3O3

> <MOLECULAR_WEIGHT>
214.244

> <EXACT_MASS>
214.118617807

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
31

> <JCHEM_AVERAGE_POLARIZABILITY>
22.049551687920335

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
1

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
{[(2S)-1-methoxy-1-oxohexan-2-yl]carbamoyl}methanediazonium

> <ALOGPS_LOGP>
1.56

> <JCHEM_LOGP>
0.8213731393333334

> <ALOGPS_LOGS>
-2.89

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
15.601174941441538

> <JCHEM_PKA_STRONGEST_ACIDIC>
8.990553047053632

> <JCHEM_PKA_STRONGEST_BASIC>
-7.244060018221541

> <JCHEM_POLAR_SURFACE_AREA>
83.55

> <JCHEM_REFRACTIVITY>
73.8036

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.23e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
{[(2S)-1-methoxy-1-oxohexan-2-yl]carbamoyl}methanediazonium

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 08-JUN-15   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   08-JUN-15         0                                  
HETATM    1  C   UNK     0      -0.712   0.705   0.000  0.00  0.00           C+0
HETATM    2  N   UNK     0      -0.712  -0.834   0.000  0.00  0.00           N+0
HETATM    3  C   UNK     0      -2.312   1.499   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       0.604   1.472   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       0.604  -1.587   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -3.845   0.637   0.000  0.00  0.00           C+0
HETATM    7  O   UNK     0       0.597   2.991   0.000  0.00  0.00           O+0
HETATM    8  O   UNK     0       1.926   0.712   0.000  0.00  0.00           O+0
HETATM    9  C   UNK     0       1.926  -0.834   0.000  0.00  0.00           C+0
HETATM   10  O   UNK     0       0.604  -3.113   0.000  0.00  0.00           O+0
HETATM   11  C   UNK     0      -3.845  -1.234   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      -0.719   3.750   0.000  0.00  0.00           C+0
HETATM   13  N   UNK     0       3.241  -1.587   0.000  0.00  0.00           N+1
HETATM   14  C   UNK     0      -2.509  -2.000   0.000  0.00  0.00           C+0
HETATM   15  N   UNK     0       5.133  -0.576   0.000  0.00  0.00           N+0
CONECT    1    2    3    4                                                  
CONECT    2    1    5                                                       
CONECT    3    1    6                                                       
CONECT    4    1    7    8                                                  
CONECT    5    2    9   10                                                  
CONECT    6    3   11                                                       
CONECT    7    4   12                                                       
CONECT    8    4                                                            
CONECT    9    5   13                                                       
CONECT   10    5                                                            
CONECT   11    6   14                                                       
CONECT   12    7                                                            
CONECT   13    9   15                                                       
CONECT   14   11                                                            
CONECT   15   13                                                            
MASTER        0    0    0    0    0    0    0    0   15    0   28    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₉H₁₆N₃O₃

Average Mass

214.2440 Da

Monoisotopic Mass

214.11862 Da

IUPAC Name

{[(2S)-1-methoxy-1-oxohexan-2-yl]carbamoyl}methanediazonium

Traditional Name

{[(2S)-1-methoxy-1-oxohexan-2-yl]carbamoyl}methanediazonium

CAS Registry Number

Not Available

SMILES

CCCC[C@H](NC(=O)C[N+]#N)C(=O)OC

InChI Identifier

InChI=1S/C9H15N3O3/c1-3-4-5-7(9(14)15-2)12-8(13)6-11-10/h7H,3-6H2,1-2H3/p+1/t7-/m0/s1

InChI Key

OZHCMJTXDLRZPF-ZETCQYMHSA-O

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
Apis cerana	LOTUS Database	35616633

Chemical Taxonomy

Description

This compound belongs to the class of organic compounds known as n-acyl-alpha amino acids and derivatives. These 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

N-acyl-alpha amino acid or derivatives
Alpha-amino acid ester
Glycine or derivatives
Fatty acid ester
Fatty acyl
Methyl ester
Secondary carboxylic acid amide
Carboxylic acid ester
Carboxamide group
Monocarboxylic acid or derivatives
Carboxylic acid amide
Organic oxide
Hydrocarbon derivative
Organic cation
Organooxygen compound
Organonitrogen compound
Carbonyl group
Aliphatic acyclic compound

Molecular Framework

Aliphatic acyclic compounds

External Descriptors

diazonium ion (CHEBI:6851 )

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	1.56	ALOGPS
logP	0.82	ChemAxon
logS	-2.9	ALOGPS
pKa (Strongest Acidic)	8.99	ChemAxon
pKa (Strongest Basic)	-7.2	ChemAxon
Physiological Charge	1	ChemAxon
Hydrogen Acceptor Count	3	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	83.55 Å²	ChemAxon
Rotatable Bond Count	7	ChemAxon
Refractivity	73.8 m³·mol⁻¹	ChemAxon
Polarizability	22.05 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

388555

KEGG Compound ID

C01223

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

439447

PDB ID

Not Available

ChEBI ID

6851

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for {[(2s)-1-methoxy-1-oxohexan-2-yl]-c-hydroxycarbonimidoyl}methanediazonium (NP0268807)

MOL for NP0268807 ({[(2s)-1-methoxy-1-oxohexan-2-yl]-c-hydroxycarbonimidoyl}methanediazonium)

3D MOL for NP0268807 ({[(2s)-1-methoxy-1-oxohexan-2-yl]-c-hydroxycarbonimidoyl}methanediazonium)

3D SDF for NP0268807 ({[(2s)-1-methoxy-1-oxohexan-2-yl]-c-hydroxycarbonimidoyl}methanediazonium)

3D-SDF for NP0268807 ({[(2s)-1-methoxy-1-oxohexan-2-yl]-c-hydroxycarbonimidoyl}methanediazonium)

PDB for NP0268807 ({[(2s)-1-methoxy-1-oxohexan-2-yl]-c-hydroxycarbonimidoyl}methanediazonium)

3D PDB for NP0268807 ({[(2s)-1-methoxy-1-oxohexan-2-yl]-c-hydroxycarbonimidoyl}methanediazonium)

SMILES for NP0268807 ({[(2s)-1-methoxy-1-oxohexan-2-yl]-c-hydroxycarbonimidoyl}methanediazonium)

INCHI for NP0268807 ({[(2s)-1-methoxy-1-oxohexan-2-yl]-c-hydroxycarbonimidoyl}methanediazonium)

Structure for NP0268807 ({[(2s)-1-methoxy-1-oxohexan-2-yl]-c-hydroxycarbonimidoyl}methanediazonium)

3D Structure for NP0268807 ({[(2s)-1-methoxy-1-oxohexan-2-yl]-c-hydroxycarbonimidoyl}methanediazonium)