NP-MRD: Showing NP-Card for n-[1-(4,6-dihydroxy-3,3,5-trimethyl-2-oxocyclohexyl)-1-hydroxy-3-methoxypropan-2-yl]-7-methoxy-9-methylhexadec-4-enimidic acid (NP0221232)

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Record Information

Version

1.0

Created at

2022-09-05 22:44:59 UTC

Updated at

2022-09-05 22:44:59 UTC

NP-MRD ID

NP0221232

Secondary Accession Numbers

None

Natural Product Identification

Common Name

n-[1-(4,6-dihydroxy-3,3,5-trimethyl-2-oxocyclohexyl)-1-hydroxy-3-methoxypropan-2-yl]-7-methoxy-9-methylhexadec-4-enimidic acid

Description

DTXSID00701868 belongs to the class of organic compounds known as monocyclic monoterpenoids. These are monoterpenoids containing 1 ring in the isoprene chain. DTXSID00701868 is an extremely weak basic (essentially neutral) compound (based on its pKa).

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1533004201502342D          

 39 39  0  0  0  0            999 V2000
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M  END

     RDKit          3D

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M  END


  Mrv1533004201502342D          

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    3.4050  -12.5104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1977  -12.2816    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7921  -12.8536    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5848  -12.6248    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7829  -11.8239    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5756  -11.5951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1700  -12.1672    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.7737  -10.7943    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.5664  -10.5655    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7645   -9.7646    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1700   -9.1926    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.3682   -8.3917    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1608  -11.1375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9627  -11.9383    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.9535  -10.9087    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1516  -10.1078    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5572   -9.5358    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.9443   -9.8790    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1424   -9.0782    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5387  -10.4511    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3314  -10.2222    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.3406  -11.2519    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1637  -11.3080    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4283  -12.0722    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5479  -11.4807    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3498  -12.2816    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0087  -11.1375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8013  -10.9087    0.0000 C   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
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 13 12  1  4  0  0  0
 13 14  2  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
 17 18  2  0  0  0  0
 17 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 20 24  1  0  0  0  0
 24 25  1  0  0  0  0
 24 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 27 29  1  0  0  0  0
 29 30  1  0  0  0  0
 29 31  1  0  0  0  0
 31 32  1  0  0  0  0
 31 33  1  0  0  0  0
 33 34  1  0  0  0  0
 33 35  1  0  0  0  0
 33 36  1  0  0  0  0
 26 36  1  0  0  0  0
 36 37  2  0  0  0  0
 11 38  1  0  0  0  0
 38 39  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0221232

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CCCCCCCC(C)CC(CC=CCCC(=O)NC(COC)C(O)C1C(O)C(C)C(O)C(C)(C)C1=O)OC

> <INCHI_IDENTIFIER>
InChI=1S/C31H57NO7/c1-8-9-10-11-13-16-21(2)19-23(39-7)17-14-12-15-18-25(33)32-24(20-38-6)28(35)26-27(34)22(3)29(36)31(4,5)30(26)37/h12,14,21-24,26-29,34-36H,8-11,13,15-20H2,1-7H3,(H,32,33)

> <INCHI_KEY>
OOOJZFAEKGDVGZ-UHFFFAOYSA-N

> <FORMULA>
C31H57NO7

> <MOLECULAR_WEIGHT>
555.797

> <EXACT_MASS>
555.413503179

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_ATOM_COUNT>
96

> <JCHEM_AVERAGE_POLARIZABILITY>
65.34854168241631

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
N-[1-(4,6-dihydroxy-3,3,5-trimethyl-2-oxocyclohexyl)-1-hydroxy-3-methoxypropan-2-yl]-7-methoxy-9-methylhexadec-4-enamide

> <ALOGPS_LOGP>
5.05

> <JCHEM_LOGP>
4.550172720333333

> <ALOGPS_LOGS>
-5.02

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
13.19191282114853

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.743459221385995

> <JCHEM_PKA_STRONGEST_BASIC>
-1.107137506702815

> <JCHEM_POLAR_SURFACE_AREA>
125.32000000000001

> <JCHEM_REFRACTIVITY>
155.37920000000003

> <JCHEM_ROTATABLE_BOND_COUNT>
19

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
5.36e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
N-[1-(4,6-dihydroxy-3,3,5-trimethyl-2-oxocyclohexyl)-1-hydroxy-3-methoxypropan-2-yl]-7-methoxy-9-methylhexadec-4-enamide

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 20-APR-15   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   20-APR-15         0                                  
HETATM    1  C   UNK     0      -6.590 -20.149   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -5.111 -19.722   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -4.001 -20.790   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -2.521 -20.363   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -1.412 -21.431   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       0.068 -21.004   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       1.178 -22.071   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       2.657 -21.644   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       3.027 -20.149   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       3.767 -22.712   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       5.246 -22.285   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       6.356 -23.353   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       7.836 -22.926   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       8.945 -23.993   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      10.425 -23.566   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      10.795 -22.071   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      12.274 -21.644   0.000  0.00  0.00           C+0
HETATM   18  O   UNK     0      13.384 -22.712   0.000  0.00  0.00           O+0
HETATM   19  N   UNK     0      12.644 -20.149   0.000  0.00  0.00           N+0
HETATM   20  C   UNK     0      14.124 -19.722   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      14.494 -18.227   0.000  0.00  0.00           C+0
HETATM   22  O   UNK     0      13.384 -17.159   0.000  0.00  0.00           O+0
HETATM   23  C   UNK     0      13.754 -15.665   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      15.234 -20.790   0.000  0.00  0.00           C+0
HETATM   25  O   UNK     0      14.864 -22.285   0.000  0.00  0.00           O+0
HETATM   26  C   UNK     0      16.713 -20.363   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      17.083 -18.868   0.000  0.00  0.00           C+0
HETATM   28  O   UNK     0      15.973 -17.800   0.000  0.00  0.00           O+0
HETATM   29  C   UNK     0      18.563 -18.441   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      18.933 -16.946   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      19.672 -19.509   0.000  0.00  0.00           C+0
HETATM   32  O   UNK     0      21.152 -19.082   0.000  0.00  0.00           O+0
HETATM   33  C   UNK     0      19.302 -21.004   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0      20.839 -21.108   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0      19.466 -22.535   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0      17.823 -21.431   0.000  0.00  0.00           C+0
HETATM   37  O   UNK     0      17.453 -22.926   0.000  0.00  0.00           O+0
HETATM   38  O   UNK     0       5.616 -20.790   0.000  0.00  0.00           O+0
HETATM   39  C   UNK     0       7.096 -20.363   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4                                                       
CONECT    4    3    5                                                       
CONECT    5    4    6                                                       
CONECT    6    5    7                                                       
CONECT    7    6    8                                                       
CONECT    8    7    9   10                                                  
CONECT    9    8                                                            
CONECT   10    8   11                                                       
CONECT   11   10   12   38                                                  
CONECT   12   11   13                                                       
CONECT   13   12   14                                                       
CONECT   14   13   15                                                       
CONECT   15   14   16                                                       
CONECT   16   15   17                                                       
CONECT   17   16   18   19                                                  
CONECT   18   17                                                            
CONECT   19   17   20                                                       
CONECT   20   19   21   24                                                  
CONECT   21   20   22                                                       
CONECT   22   21   23                                                       
CONECT   23   22                                                            
CONECT   24   20   25   26                                                  
CONECT   25   24                                                            
CONECT   26   24   27   36                                                  
CONECT   27   26   28   29                                                  
CONECT   28   27                                                            
CONECT   29   27   30   31                                                  
CONECT   30   29                                                            
CONECT   31   29   32   33                                                  
CONECT   32   31                                                            
CONECT   33   31   34   35   36                                             
CONECT   34   33                                                            
CONECT   35   33                                                            
CONECT   36   33   26   37                                                  
CONECT   37   36                                                            
CONECT   38   11   39                                                       
CONECT   39   38                                                            
MASTER        0    0    0    0    0    0    0    0   39    0   78    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₃₁H₅₇NO₇

Average Mass

555.7970 Da

Monoisotopic Mass

555.41350 Da

IUPAC Name

N-[1-(4,6-dihydroxy-3,3,5-trimethyl-2-oxocyclohexyl)-1-hydroxy-3-methoxypropan-2-yl]-7-methoxy-9-methylhexadec-4-enamide

Traditional Name

N-[1-(4,6-dihydroxy-3,3,5-trimethyl-2-oxocyclohexyl)-1-hydroxy-3-methoxypropan-2-yl]-7-methoxy-9-methylhexadec-4-enamide

CAS Registry Number

Not Available

SMILES

CCCCCCCC(C)CC(CC=CCCC(=O)NC(COC)C(O)C1C(O)C(C)C(O)C(C)(C)C1=O)OC

InChI Identifier

InChI=1S/C31H57NO7/c1-8-9-10-11-13-16-21(2)19-23(39-7)17-14-12-15-18-25(33)32-24(20-38-6)28(35)26-27(34)22(3)29(36)31(4,5)30(26)37/h12,14,21-24,26-29,34-36H,8-11,13,15-20H2,1-7H3,(H,32,33)

InChI Key

OOOJZFAEKGDVGZ-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

Not Available

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as monocyclic monoterpenoids. These are monoterpenoids containing 1 ring in the isoprene chain.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Prenol lipids

Sub Class

Monoterpenoids

Direct Parent

Monocyclic monoterpenoids

Alternative Parents

Substituents

Monocyclic monoterpenoid
Fatty amide
N-acyl-amine
Fatty acyl
Cyclic alcohol
Carboxamide group
Cyclic ketone
Secondary carboxylic acid amide
Secondary alcohol
Ketone
Carboxylic acid derivative
Dialkyl ether
Ether
Organooxygen compound
Organic nitrogen compound
Carbonyl group
Alcohol
Hydrocarbon derivative
Organic oxide
Organic oxygen compound
Organopnictogen compound
Organonitrogen compound
Aliphatic homomonocyclic compound

Molecular Framework

Aliphatic homomonocyclic 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	5.05	ALOGPS
logP	4.55	ChemAxon
logS	-5	ALOGPS
pKa (Strongest Acidic)	11.74	ChemAxon
pKa (Strongest Basic)	-1.1	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	7	ChemAxon
Hydrogen Donor Count	4	ChemAxon
Polar Surface Area	125.32 Å²	ChemAxon
Rotatable Bond Count	19	ChemAxon
Refractivity	155.38 m³·mol⁻¹	ChemAxon
Polarizability	65.35 Å³	ChemAxon
Number of Rings	1	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	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

53439357

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for n-[1-(4,6-dihydroxy-3,3,5-trimethyl-2-oxocyclohexyl)-1-hydroxy-3-methoxypropan-2-yl]-7-methoxy-9-methylhexadec-4-enimidic acid (NP0221232)

MOL for NP0221232 (n-[1-(4,6-dihydroxy-3,3,5-trimethyl-2-oxocyclohexyl)-1-hydroxy-3-methoxypropan-2-yl]-7-methoxy-9-methylhexadec-4-enimidic acid)

3D MOL for NP0221232 (n-[1-(4,6-dihydroxy-3,3,5-trimethyl-2-oxocyclohexyl)-1-hydroxy-3-methoxypropan-2-yl]-7-methoxy-9-methylhexadec-4-enimidic acid)

3D SDF for NP0221232 (n-[1-(4,6-dihydroxy-3,3,5-trimethyl-2-oxocyclohexyl)-1-hydroxy-3-methoxypropan-2-yl]-7-methoxy-9-methylhexadec-4-enimidic acid)

3D-SDF for NP0221232 (n-[1-(4,6-dihydroxy-3,3,5-trimethyl-2-oxocyclohexyl)-1-hydroxy-3-methoxypropan-2-yl]-7-methoxy-9-methylhexadec-4-enimidic acid)

PDB for NP0221232 (n-[1-(4,6-dihydroxy-3,3,5-trimethyl-2-oxocyclohexyl)-1-hydroxy-3-methoxypropan-2-yl]-7-methoxy-9-methylhexadec-4-enimidic acid)

3D PDB for NP0221232 (n-[1-(4,6-dihydroxy-3,3,5-trimethyl-2-oxocyclohexyl)-1-hydroxy-3-methoxypropan-2-yl]-7-methoxy-9-methylhexadec-4-enimidic acid)

SMILES for NP0221232 (n-[1-(4,6-dihydroxy-3,3,5-trimethyl-2-oxocyclohexyl)-1-hydroxy-3-methoxypropan-2-yl]-7-methoxy-9-methylhexadec-4-enimidic acid)

INCHI for NP0221232 (n-[1-(4,6-dihydroxy-3,3,5-trimethyl-2-oxocyclohexyl)-1-hydroxy-3-methoxypropan-2-yl]-7-methoxy-9-methylhexadec-4-enimidic acid)

Structure for NP0221232 (n-[1-(4,6-dihydroxy-3,3,5-trimethyl-2-oxocyclohexyl)-1-hydroxy-3-methoxypropan-2-yl]-7-methoxy-9-methylhexadec-4-enimidic acid)

3D Structure for NP0221232 (n-[1-(4,6-dihydroxy-3,3,5-trimethyl-2-oxocyclohexyl)-1-hydroxy-3-methoxypropan-2-yl]-7-methoxy-9-methylhexadec-4-enimidic acid)