NP-MRD: Showing NP-Card for 3-(4-{4-[(acetyloxy)methyl]-4-hydroxycyclohexyl}-5-oxofuran-2-ylidene)-2-methylpropanimidic acid (NP0191469)

Jump To Section:

Identification Spectra BioTaxonomy ChemoTaxonomy Physical properties Links References XML

Record Information

Version

2.0

Created at

2022-09-04 08:26:55 UTC

Updated at

2022-09-04 08:26:56 UTC

NP-MRD ID

NP0191469

Secondary Accession Numbers

None

Natural Product Identification

Common Name

3-(4-{4-[(acetyloxy)methyl]-4-hydroxycyclohexyl}-5-oxofuran-2-ylidene)-2-methylpropanimidic acid

Description

3-(4-{4-[(Acetyloxy)methyl]-4-hydroxycyclohexyl}-5-oxo-2,5-dihydrofuran-2-ylidene)-2-methylpropanimidic acid belongs to the class of organic compounds known as cyclohexanols. Cyclohexanols are compounds containing an alcohol group attached to a cyclohexane ring. 3-(4-{4-[(acetyloxy)methyl]-4-hydroxycyclohexyl}-5-oxofuran-2-ylidene)-2-methylpropanimidic acid is found in Paraconiothyrium brasiliense. Based on a literature review very few articles have been published on 3-(4-{4-[(acetyloxy)methyl]-4-hydroxycyclohexyl}-5-oxo-2,5-dihydrofuran-2-ylidene)-2-methylpropanimidic acid.

Structure

MOL 3D MOL SDF PDB SMILES InChI

     RDKit          3D

 47 48  0  0  0  0  0  0  0  0999 V2000
   -6.3854    1.4860   -1.4089 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6576    0.5013   -1.5759 N   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3437   -0.4449   -0.7633 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7534   -1.7385   -1.0708 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5720   -0.1465    0.4527 C   0  0  1  0  0  0  0  0  0  0  0  0
   -6.3191   -0.5297    1.7152 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2311   -0.7766    0.4289 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1454   -0.0320    0.4972 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7518   -0.4550    0.4886 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9370    0.5616    0.5718 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5501    0.6075    0.5973 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.0582   -0.8160    0.5543 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5398   -0.9100    0.3738 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0906    0.1964   -0.5039 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.3227    1.3046    0.2842 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2193   -0.2468   -1.3593 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3920   -0.6168   -0.7298 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2202    0.1498    0.0628 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4629   -0.3863    0.6862 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9015    1.3491    0.2592 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9290    0.5851   -1.4324 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9951    1.4221   -0.5831 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7852    1.7494    0.6419 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4064    2.9536    0.7317 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1205    1.3729    0.5956 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3090   -2.5564   -0.6923 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4260    0.9510    0.5119 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5807   -0.7495    2.5256 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9270    0.3353    2.0995 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9083   -1.4315    1.5474 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1425   -1.8335    0.3564 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4330   -1.4798    0.4218 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8654    1.0747    1.5466 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8129   -1.2607    1.5590 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5281   -1.4388   -0.1821 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0865   -0.9153    1.3336 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7901   -1.8773   -0.1274 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3133    1.1285    1.2521 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3624    0.5446   -2.1410 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8642   -1.1342   -1.9462 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0449   -1.0032   -0.0506 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1259    0.4684    0.9335 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2766   -0.9637    1.5976 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3954   -0.3339   -1.7753 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2768    1.1878   -2.2852 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5672    2.3203   -0.2326 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1440    1.8272   -1.1818 H   0  0  0  0  0  0  0  0  0  0  0  0
  6  5  1  0
  5  7  1  0
  7  8  2  0
  8 25  1  0
 25 23  1  0
 23 24  2  0
 23 10  1  0
 10  9  2  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  1
 14 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 18 20  2  0
 14 21  1  0
 21 22  1  0
  5  3  1  0
  3  4  1  0
  3  2  2  0
  9  8  1  0
 22 11  1  0
  6 28  1  0
  6 29  1  0
  6 30  1  0
  5 27  1  1
  7 31  1  0
  9 32  1  0
 11 33  1  1
 12 34  1  0
 12 35  1  0
 13 36  1  0
 13 37  1  0
 15 38  1  0
 16 39  1  0
 16 40  1  0
 19 41  1  0
 19 42  1  0
 19 43  1  0
 21 44  1  0
 21 45  1  0
 22 46  1  0
 22 47  1  0
  4 26  1  0
  2  1  1  0
M  END


  Mrv1652309042210262D          

 24 25  0  0  0  0            999 V2000
    3.4000    6.9185    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5875    7.0618    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3054    7.8370    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0572    6.4298    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2448    6.5731    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    5.9411    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1842    6.5731    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    5.5286    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    4.7036    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    4.2911    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    3.4661    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3819    2.9812    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1270    2.1965    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6119    1.5291    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4324    1.6153    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7679    2.3690    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9173    0.9479    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5817    0.1942    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7378    1.0341    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3020    2.1965    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0470    2.9812    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7376    3.2361    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.7036    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000    5.5286    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  2  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
  6  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  4  0  0  0
 15 16  1  0  0  0  0
 15 17  1  0  0  0  0
 17 18  2  0  0  0  0
 17 19  1  0  0  0  0
 13 20  1  0  0  0  0
 20 21  1  0  0  0  0
 11 21  1  0  0  0  0
 21 22  2  0  0  0  0
 10 23  1  0  0  0  0
 23 24  1  0  0  0  0
  6 24  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0191469

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CC(C=C1OC(=O)C(=C1)C1CCC(O)(COC(C)=O)CC1)C(O)=N

> <INCHI_IDENTIFIER>
InChI=1S/C17H23NO6/c1-10(15(18)20)7-13-8-14(16(21)24-13)12-3-5-17(22,6-4-12)9-23-11(2)19/h7-8,10,12,22H,3-6,9H2,1-2H3,(H2,18,20)

> <INCHI_KEY>
BMCRLWGEWHAFJC-UHFFFAOYSA-N

> <FORMULA>
C17H23NO6

> <MOLECULAR_WEIGHT>
337.372

> <EXACT_MASS>
337.152537465

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
47

> <JCHEM_AVERAGE_POLARIZABILITY>
35.31548963518891

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
3-(4-{4-[(acetyloxy)methyl]-4-hydroxycyclohexyl}-5-oxo-2,5-dihydrofuran-2-ylidene)-2-methylpropanimidic acid

> <JCHEM_LOGP>
-1.5362966678834828

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
14.026188031408381

> <JCHEM_PKA_STRONGEST_ACIDIC>
-0.8525912866792167

> <JCHEM_PKA_STRONGEST_BASIC>
12.87035323484591

> <JCHEM_POLAR_SURFACE_AREA>
116.91

> <JCHEM_REFRACTIVITY>
97.79369999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <JCHEM_TRADITIONAL_IUPAC>
3-(4-{4-[(acetyloxy)methyl]-4-hydroxycyclohexyl}-5-oxofuran-2-ylidene)-2-methylpropanimidic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 04-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   04-SEP-22         0                                  
HETATM    1  C   UNK     0       6.347  12.915   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       4.830  13.182   0.000  0.00  0.00           C+0
HETATM    3  O   UNK     0       4.303  14.629   0.000  0.00  0.00           O+0
HETATM    4  O   UNK     0       3.840  12.002   0.000  0.00  0.00           O+0
HETATM    5  C   UNK     0       2.324  12.270   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       1.334  11.090   0.000  0.00  0.00           C+0
HETATM    7  O   UNK     0       0.344  12.270   0.000  0.00  0.00           O+0
HETATM    8  C   UNK     0       2.667  10.320   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       2.667   8.780   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       1.334   8.010   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       1.334   6.470   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       2.580   5.565   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       2.104   4.100   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       3.009   2.854   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       4.540   3.015   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       5.167   4.422   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       5.446   1.769   0.000  0.00  0.00           C+0
HETATM   18  N   UNK     0       4.819   0.363   0.000  0.00  0.00           N+0
HETATM   19  O   UNK     0       6.977   1.930   0.000  0.00  0.00           O+0
HETATM   20  O   UNK     0       0.564   4.100   0.000  0.00  0.00           O+0
HETATM   21  C   UNK     0       0.088   5.565   0.000  0.00  0.00           C+0
HETATM   22  O   UNK     0      -1.377   6.041   0.000  0.00  0.00           O+0
HETATM   23  C   UNK     0       0.000   8.780   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      -0.000  10.320   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3    4                                                  
CONECT    3    2                                                            
CONECT    4    2    5                                                       
CONECT    5    4    6                                                       
CONECT    6    5    7    8   24                                             
CONECT    7    6                                                            
CONECT    8    6    9                                                       
CONECT    9    8   10                                                       
CONECT   10    9   11   23                                                  
CONECT   11   10   12   21                                                  
CONECT   12   11   13                                                       
CONECT   13   12   14   20                                                  
CONECT   14   13   15                                                       
CONECT   15   14   16   17                                                  
CONECT   16   15                                                            
CONECT   17   15   18   19                                                  
CONECT   18   17                                                            
CONECT   19   17                                                            
CONECT   20   13   21                                                       
CONECT   21   20   11   22                                                  
CONECT   22   21                                                            
CONECT   23   10   24                                                       
CONECT   24   23    6                                                       
MASTER        0    0    0    0    0    0    0    0   24    0   50    0
END

View in JSmol

Synonyms

Value	Source
3-(4-{4-[(acetyloxy)methyl]-4-hydroxycyclohexyl}-5-oxo-2,5-dihydrofuran-2-ylidene)-2-methylpropanimidate	Generator

Chemical Formula

C₁₇H₂₃NO₆

Average Mass

337.3720 Da

Monoisotopic Mass

337.15254 Da

IUPAC Name

3-(4-{4-[(acetyloxy)methyl]-4-hydroxycyclohexyl}-5-oxo-2,5-dihydrofuran-2-ylidene)-2-methylpropanimidic acid

Traditional Name

3-(4-{4-[(acetyloxy)methyl]-4-hydroxycyclohexyl}-5-oxofuran-2-ylidene)-2-methylpropanimidic acid

CAS Registry Number

Not Available

SMILES

CC(C=C1OC(=O)C(=C1)C1CCC(O)(COC(C)=O)CC1)C(O)=N

InChI Identifier

InChI=1S/C17H23NO6/c1-10(15(18)20)7-13-8-14(16(21)24-13)12-3-5-17(22,6-4-12)9-23-11(2)19/h7-8,10,12,22H,3-6,9H2,1-2H3,(H2,18,20)

InChI Key

BMCRLWGEWHAFJC-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
Paraconiothyrium brasiliense	LOTUS Database	35616633

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as cyclohexanols. Cyclohexanols are compounds containing an alcohol group attached to a cyclohexane ring.

Kingdom

Organic compounds

Super Class

Organic oxygen compounds

Class

Organooxygen compounds

Sub Class

Alcohols and polyols

Direct Parent

Cyclohexanols

Alternative Parents

Substituents

Cyclohexanol
Dicarboxylic acid or derivatives
2-furanone
Alpha,beta-unsaturated carboxylic ester
Enoate ester
Tertiary alcohol
Enol ester
Dihydrofuran
Cyclic alcohol
Primary carboxylic acid amide
Lactone
Carboxylic acid ester
Carboxamide group
Oxacycle
Organoheterocyclic compound
Carboxylic acid derivative
Organic nitrogen compound
Organopnictogen compound
Organic oxide
Hydrocarbon derivative
Organonitrogen compound
Carbonyl group
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	-1.5	ChemAxon
pKa (Strongest Acidic)	-0.85	ChemAxon
pKa (Strongest Basic)	12.87	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	5	ChemAxon
Hydrogen Donor Count	3	ChemAxon
Polar Surface Area	116.91 Å²	ChemAxon
Rotatable Bond Count	6	ChemAxon
Refractivity	97.79 m³·mol⁻¹	ChemAxon
Polarizability	35.32 Å³	ChemAxon
Number of Rings	2	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

163064161

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for 3-(4-{4-[(acetyloxy)methyl]-4-hydroxycyclohexyl}-5-oxofuran-2-ylidene)-2-methylpropanimidic acid (NP0191469)

MOL for NP0191469 (3-(4-{4-[(acetyloxy)methyl]-4-hydroxycyclohexyl}-5-oxofuran-2-ylidene)-2-methylpropanimidic acid)

3D MOL for NP0191469 (3-(4-{4-[(acetyloxy)methyl]-4-hydroxycyclohexyl}-5-oxofuran-2-ylidene)-2-methylpropanimidic acid)

3D SDF for NP0191469 (3-(4-{4-[(acetyloxy)methyl]-4-hydroxycyclohexyl}-5-oxofuran-2-ylidene)-2-methylpropanimidic acid)

3D-SDF for NP0191469 (3-(4-{4-[(acetyloxy)methyl]-4-hydroxycyclohexyl}-5-oxofuran-2-ylidene)-2-methylpropanimidic acid)

PDB for NP0191469 (3-(4-{4-[(acetyloxy)methyl]-4-hydroxycyclohexyl}-5-oxofuran-2-ylidene)-2-methylpropanimidic acid)

3D PDB for NP0191469 (3-(4-{4-[(acetyloxy)methyl]-4-hydroxycyclohexyl}-5-oxofuran-2-ylidene)-2-methylpropanimidic acid)

SMILES for NP0191469 (3-(4-{4-[(acetyloxy)methyl]-4-hydroxycyclohexyl}-5-oxofuran-2-ylidene)-2-methylpropanimidic acid)

INCHI for NP0191469 (3-(4-{4-[(acetyloxy)methyl]-4-hydroxycyclohexyl}-5-oxofuran-2-ylidene)-2-methylpropanimidic acid)

Structure for NP0191469 (3-(4-{4-[(acetyloxy)methyl]-4-hydroxycyclohexyl}-5-oxofuran-2-ylidene)-2-methylpropanimidic acid)

3D Structure for NP0191469 (3-(4-{4-[(acetyloxy)methyl]-4-hydroxycyclohexyl}-5-oxofuran-2-ylidene)-2-methylpropanimidic acid)