NP-MRD: Showing NP-Card for 3-{2-hydroxy-9-[5'-(1-hydroxytridecyl)-[2,2'-bioxolan]-5-yl]nonyl}-5-methyl-5h-furan-2-one (NP0272437)

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Record Information

Version

2.0

Created at

2022-09-08 19:03:53 UTC

Updated at

2022-09-08 19:03:53 UTC

NP-MRD ID

NP0272437

Secondary Accession Numbers

None

Natural Product Identification

Common Name

3-{2-hydroxy-9-[5'-(1-hydroxytridecyl)-[2,2'-bioxolan]-5-yl]nonyl}-5-methyl-5h-furan-2-one

Description

Rollidecin C belongs to the class of organic compounds known as annonaceous acetogenins. These are waxy derivatives of fatty acids (usually C32 or C34), containing a terminal carboxylic acid combined with a 2-propanol unit at the C-2 position to form a methyl- substituted alpha,beta-unsaturated-gamma-lactone. One of their interesting structural features is a single, adjacent, or nonadjacent tetrahydrofuran (THF) or tetrahydropyran (THP) system with one or two flanking hydroxyl group(s) at the center of a long hydrocarbon chain. Rollidecin C is an extremely weak basic (essentially neutral) compound (based on its pKa). Outside of the human body, Rollidecin C has been detected, but not quantified in, alcoholic beverages and fruits. 3-{2-hydroxy-9-[5'-(1-hydroxytridecyl)-[2,2'-bioxolan]-5-yl]nonyl}-5-methyl-5h-furan-2-one is found in Annona mucosa. This could make rollidecin C a potential biomarker for the consumption of these foods.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv0541 05061306122D          

 41 43  0  0  0  0            999 V2000
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M  END

     RDKit          3D

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 34 99  1  0
 35100  1  1
 36101  1  0
 36102  1  0
 36103  1  0
M  END


  Mrv0541 05061306122D          

 41 43  0  0  0  0            999 V2000
   -8.1223   18.0254    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.8686   17.3354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4078   17.6129    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6934   18.0254    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9789   17.6129    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2644   18.0254    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5500   17.6129    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8355   18.0254    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1210   17.6129    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4065   18.0254    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4556   17.1441    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1701   16.7316    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7411   16.7316    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6921   17.6129    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8845   17.1441    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0267   17.1441    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9776   18.0254    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5990   16.7316    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3122   16.7316    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2631   17.6129    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5115   17.9645    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7045   18.1361    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2520   16.7924    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0590   16.6209    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4961   16.8085    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0279   16.7316    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0481   17.4216    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7424   17.1441    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3135   17.1441    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5977   17.1441    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4513   18.0254    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1658   17.6129    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2920   17.4216    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4715   17.3354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8287   17.9645    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3135   17.9691    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4513   18.8504    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.2156   18.5166    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.6356   18.1361    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8440   16.8085    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9195   17.9485    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  3  1  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
  7  6  1  0  0  0  0
  8  7  1  0  0  0  0
  9  8  1  0  0  0  0
 10  9  1  0  0  0  0
 12 11  1  0  0  0  0
 13 11  1  0  0  0  0
 14 10  1  0  0  0  0
 15 12  1  0  0  0  0
 16 13  1  0  0  0  0
 17 14  1  0  0  0  0
 18 15  1  0  0  0  0
 19 16  1  0  0  0  0
 20 17  1  0  0  0  0
 22 21  1  0  0  0  0
 24 23  1  0  0  0  0
 27  2  1  0  0  0  0
 27 25  1  0  0  0  0
 28 25  2  0  0  0  0
 28 26  1  0  0  0  0
 29 18  1  0  0  0  0
 29 26  1  0  0  0  0
 30 19  1  0  0  0  0
 30 21  1  0  0  0  0
 31 20  1  0  0  0  0
 32 23  1  0  0  0  0
 32 31  1  0  0  0  0
 33 22  1  0  0  0  0
 34 24  1  0  0  0  0
 34 33  1  0  0  0  0
 35 28  1  0  0  0  0
 36 29  1  0  0  0  0
 37 31  1  0  0  0  0
 38 35  2  0  0  0  0
 39 27  1  0  0  0  0
 39 35  1  0  0  0  0
 40 30  1  0  0  0  0
 40 33  1  0  0  0  0
 41 32  1  0  0  0  0
 41 34  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0272437

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CCCCCCCCCCCCC(O)C1CCC(O1)C1CCC(CCCCCCCC(O)CC2=CC(C)OC2=O)O1

> <INCHI_IDENTIFIER>
InChI=1S/C35H62O6/c1-3-4-5-6-7-8-9-10-14-17-20-31(37)32-23-24-34(41-32)33-22-21-30(40-33)19-16-13-11-12-15-18-29(36)26-28-25-27(2)39-35(28)38/h25,27,29-34,36-37H,3-24,26H2,1-2H3

> <INCHI_KEY>
KVJOKNWVKJJSNO-UHFFFAOYSA-N

> <FORMULA>
C35H62O6

> <MOLECULAR_WEIGHT>
578.8632

> <EXACT_MASS>
578.454639716

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_AVERAGE_POLARIZABILITY>
73.55248395689526

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
3-(2-hydroxy-9-{5-[5-(1-hydroxytridecyl)oxolan-2-yl]oxolan-2-yl}nonyl)-5-methyl-2,5-dihydrofuran-2-one

> <ALOGPS_LOGP>
7.69

> <JCHEM_LOGP>
8.867958210333335

> <ALOGPS_LOGS>
-6.55

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
14.903211827006238

> <JCHEM_PKA_STRONGEST_ACIDIC>
14.10996420234778

> <JCHEM_PKA_STRONGEST_BASIC>
-2.722022871174243

> <JCHEM_POLAR_SURFACE_AREA>
85.22000000000001

> <JCHEM_REFRACTIVITY>
165.83309999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
23

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.64e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
3-(2-hydroxy-9-{5-[5-(1-hydroxytridecyl)oxolan-2-yl]oxolan-2-yl}nonyl)-5-methyl-5H-furan-2-one

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 06-MAY-13   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   06-MAY-13         0                                  
HETATM    1  C   UNK     0     -15.162  33.647   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      25.888  32.359   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0     -13.828  32.877   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0     -12.494  33.647   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0     -11.161  32.877   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -9.827  33.647   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -8.493  32.877   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -7.160  33.647   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -5.826  32.877   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      -4.492  33.647   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      13.917  32.002   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      15.251  31.232   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      12.583  31.232   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      -3.159  32.877   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      16.584  32.002   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      11.250  32.002   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      -1.825  33.647   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      17.918  31.232   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       9.916  31.232   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      -0.491  32.877   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       8.421  33.534   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       6.915  33.854   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       2.337  31.346   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       3.843  31.026   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      23.326  31.376   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      20.585  31.232   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      24.356  32.520   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      21.919  32.002   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      19.252  32.002   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0       8.582  32.002   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0       0.842  33.647   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0       2.176  32.877   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0       6.145  32.520   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0       4.613  32.359   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0      22.080  33.534   0.000  0.00  0.00           C+0
HETATM   36  O   UNK     0      19.252  33.542   0.000  0.00  0.00           O+0
HETATM   37  O   UNK     0       0.842  35.187   0.000  0.00  0.00           O+0
HETATM   38  O   UNK     0      20.936  34.564   0.000  0.00  0.00           O+0
HETATM   39  O   UNK     0      23.586  33.854   0.000  0.00  0.00           O+0
HETATM   40  O   UNK     0       7.175  31.376   0.000  0.00  0.00           O+0
HETATM   41  O   UNK     0       3.583  33.504   0.000  0.00  0.00           O+0
CONECT    1    3                                                            
CONECT    2   27                                                            
CONECT    3    1    4                                                       
CONECT    4    3    5                                                       
CONECT    5    4    6                                                       
CONECT    6    5    7                                                       
CONECT    7    6    8                                                       
CONECT    8    7    9                                                       
CONECT    9    8   10                                                       
CONECT   10    9   14                                                       
CONECT   11   12   13                                                       
CONECT   12   11   15                                                       
CONECT   13   11   16                                                       
CONECT   14   10   17                                                       
CONECT   15   12   18                                                       
CONECT   16   13   19                                                       
CONECT   17   14   20                                                       
CONECT   18   15   29                                                       
CONECT   19   16   30                                                       
CONECT   20   17   31                                                       
CONECT   21   22   30                                                       
CONECT   22   21   33                                                       
CONECT   23   24   32                                                       
CONECT   24   23   34                                                       
CONECT   25   27   28                                                       
CONECT   26   28   29                                                       
CONECT   27    2   25   39                                                  
CONECT   28   25   26   35                                                  
CONECT   29   18   26   36                                                  
CONECT   30   19   21   40                                                  
CONECT   31   20   32   37                                                  
CONECT   32   23   31   41                                                  
CONECT   33   22   34   40                                                  
CONECT   34   24   33   41                                                  
CONECT   35   28   38   39                                                  
CONECT   36   29                                                            
CONECT   37   31                                                            
CONECT   38   35                                                            
CONECT   39   27   35                                                       
CONECT   40   30   33                                                       
CONECT   41   32   34                                                       
MASTER        0    0    0    0    0    0    0    0   41    0   86    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₃₅H₆₂O₆

Average Mass

578.8632 Da

Monoisotopic Mass

578.45464 Da

IUPAC Name

3-(2-hydroxy-9-{5-[5-(1-hydroxytridecyl)oxolan-2-yl]oxolan-2-yl}nonyl)-5-methyl-2,5-dihydrofuran-2-one

Traditional Name

3-(2-hydroxy-9-{5-[5-(1-hydroxytridecyl)oxolan-2-yl]oxolan-2-yl}nonyl)-5-methyl-5H-furan-2-one

CAS Registry Number

Not Available

SMILES

CCCCCCCCCCCCC(O)C1CCC(O1)C1CCC(CCCCCCCC(O)CC2=CC(C)OC2=O)O1

InChI Identifier

InChI=1S/C35H62O6/c1-3-4-5-6-7-8-9-10-14-17-20-31(37)32-23-24-34(41-32)33-22-21-30(40-33)19-16-13-11-12-15-18-29(36)26-28-25-27(2)39-35(28)38/h25,27,29-34,36-37H,3-24,26H2,1-2H3

InChI Key

KVJOKNWVKJJSNO-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
Rollinia mucosa	LOTUS Database	35616633

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as annonaceous acetogenins. These are waxy derivatives of fatty acids (usually C32 or C34), containing a terminal carboxylic acid combined with a 2-propanol unit at the C-2 position to form a methyl- substituted alpha,beta-unsaturated-gamma-lactone. One of their interesting structural features is a single, adjacent, or nonadjacent tetrahydrofuran (THF) or tetrahydropyran (THP) system with one or two flanking hydroxyl group(s) at the center of a long hydrocarbon chain.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Fatty Acyls

Sub Class

Fatty alcohols

Direct Parent

Annonaceous acetogenins

Alternative Parents

Substituents

Annonaceae acetogenin skeleton
Long chain fatty alcohol
2-furanone
Dihydrofuran
Tetrahydrofuran
Enoate ester
Alpha,beta-unsaturated carboxylic ester
Secondary alcohol
Lactone
Carboxylic acid ester
Monocarboxylic acid or derivatives
Ether
Dialkyl ether
Carboxylic acid derivative
Organoheterocyclic compound
Oxacycle
Organooxygen compound
Hydrocarbon derivative
Alcohol
Carbonyl group
Organic oxygen compound
Organic oxide
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	7.69	ALOGPS
logP	8.87	ChemAxon
logS	-6.6	ALOGPS
pKa (Strongest Acidic)	14.11	ChemAxon
pKa (Strongest Basic)	-2.7	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	5	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	85.22 Å²	ChemAxon
Rotatable Bond Count	23	ChemAxon
Refractivity	165.83 m³·mol⁻¹	ChemAxon
Polarizability	73.55 Å³	ChemAxon
Number of Rings	3	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	Yes	ChemAxon

External Links

HMDB ID

HMDB0031887

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

FDB008572

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

85117345

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for 3-{2-hydroxy-9-[5'-(1-hydroxytridecyl)-[2,2'-bioxolan]-5-yl]nonyl}-5-methyl-5h-furan-2-one (NP0272437)

MOL for NP0272437 (3-{2-hydroxy-9-[5'-(1-hydroxytridecyl)-[2,2'-bioxolan]-5-yl]nonyl}-5-methyl-5h-furan-2-one)

3D MOL for NP0272437 (3-{2-hydroxy-9-[5'-(1-hydroxytridecyl)-[2,2'-bioxolan]-5-yl]nonyl}-5-methyl-5h-furan-2-one)

3D SDF for NP0272437 (3-{2-hydroxy-9-[5'-(1-hydroxytridecyl)-[2,2'-bioxolan]-5-yl]nonyl}-5-methyl-5h-furan-2-one)

3D-SDF for NP0272437 (3-{2-hydroxy-9-[5'-(1-hydroxytridecyl)-[2,2'-bioxolan]-5-yl]nonyl}-5-methyl-5h-furan-2-one)

PDB for NP0272437 (3-{2-hydroxy-9-[5'-(1-hydroxytridecyl)-[2,2'-bioxolan]-5-yl]nonyl}-5-methyl-5h-furan-2-one)

3D PDB for NP0272437 (3-{2-hydroxy-9-[5'-(1-hydroxytridecyl)-[2,2'-bioxolan]-5-yl]nonyl}-5-methyl-5h-furan-2-one)

SMILES for NP0272437 (3-{2-hydroxy-9-[5'-(1-hydroxytridecyl)-[2,2'-bioxolan]-5-yl]nonyl}-5-methyl-5h-furan-2-one)

INCHI for NP0272437 (3-{2-hydroxy-9-[5'-(1-hydroxytridecyl)-[2,2'-bioxolan]-5-yl]nonyl}-5-methyl-5h-furan-2-one)

Structure for NP0272437 (3-{2-hydroxy-9-[5'-(1-hydroxytridecyl)-[2,2'-bioxolan]-5-yl]nonyl}-5-methyl-5h-furan-2-one)

3D Structure for NP0272437 (3-{2-hydroxy-9-[5'-(1-hydroxytridecyl)-[2,2'-bioxolan]-5-yl]nonyl}-5-methyl-5h-furan-2-one)