NP-MRD: Showing NP-Card for 3-{12-[3-(2-{3-[2-(3-decyloxiran-2-yl)ethyl]oxiran-2-yl}ethyl)oxiran-2-yl]dodecyl}-5-methyl-5h-furan-2-one (NP0187522)

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Record Information

Version

2.0

Created at

2022-09-04 03:42:42 UTC

Updated at

2022-09-04 03:42:43 UTC

NP-MRD ID

NP0187522

Secondary Accession Numbers

None

Natural Product Identification

Common Name

3-{12-[3-(2-{3-[2-(3-decyloxiran-2-yl)ethyl]oxiran-2-yl}ethyl)oxiran-2-yl]dodecyl}-5-methyl-5h-furan-2-one

Description

Tripoxyrollin, also known as trieporeticanin, 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. Tripoxyrollin is an extremely weak basic (essentially neutral) compound (based on its pKa). Outside of the human body, Tripoxyrollin has been detected, but not quantified in, fruits. 3-{12-[3-(2-{3-[2-(3-decyloxiran-2-yl)ethyl]oxiran-2-yl}ethyl)oxiran-2-yl]dodecyl}-5-methyl-5h-furan-2-one is found in Annona reticulata, Annona rensoniana and Uvaria chamae. This could make tripoxyrollin a potential biomarker for the consumption of these foods.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv0541 05061312232D          

 42 45  0  0  0  0            999 V2000
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M  END

     RDKit          3D

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 11 64  1  1
 13 65  1  6
 14 66  1  0
 14 67  1  0
 15 68  1  0
 15 69  1  0
 16 70  1  1
 18 71  1  6
 19 72  1  0
 19 73  1  0
 20 74  1  0
 20 75  1  0
 21 76  1  6
 23 77  1  1
 24 78  1  0
 24 79  1  0
 25 80  1  0
 25 81  1  0
 26 82  1  0
 26 83  1  0
 27 84  1  0
 27 85  1  0
 28 86  1  0
 28 87  1  0
 29 88  1  0
 29 89  1  0
 30 90  1  0
 30 91  1  0
 31 92  1  0
 31 93  1  0
 32 94  1  0
 32 95  1  0
 33 96  1  0
 33 97  1  0
 34 98  1  0
 34 99  1  0
 35100  1  0
 35101  1  0
 37102  1  0
 38103  1  6
 39104  1  0
 39105  1  0
 39106  1  0
M  END


  Mrv0541 05061312232D          

 42 45  0  0  0  0            999 V2000
  -14.9241    0.9350    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4119    8.4407    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -14.2096    1.3475    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -14.2096    2.1725    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -13.4951    2.5850    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -13.4951    3.4100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.7807    3.8225    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0011    8.2494    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7156    7.8369    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7134    7.8369    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4300    8.2494    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4278    8.2494    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.7807    4.6475    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1445    7.8369    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1423    7.8369    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.0662    5.0600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8590    8.2494    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8568    8.2494    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.0662    5.8850    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5735    7.8369    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5713    7.8369    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.3517    6.2975    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2879    8.2494    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.2248    8.2494    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5419    8.2494    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.5103    7.8369    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2563    7.8369    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0394    7.9139    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5914    8.5270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2857    8.2494    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.3517    7.1225    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0024    7.8369    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.9392    7.8369    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8274    7.8369    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7958    8.2494    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9708    8.2494    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3720    9.0699    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7589    9.6220    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1789    9.2414    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  -11.7642    7.8369    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4149    7.1225    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3833    8.9639    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
  9  8  1  0  0  0  0
 10  8  1  0  0  0  0
 11  9  1  0  0  0  0
 12 10  1  0  0  0  0
 13  7  1  0  0  0  0
 14 11  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
 21 18  1  0  0  0  0
 22 19  1  0  0  0  0
 23 20  1  0  0  0  0
 26 24  1  0  0  0  0
 27 25  1  0  0  0  0
 29  2  1  0  0  0  0
 29 28  1  0  0  0  0
 30 21  1  0  0  0  0
 30 28  2  0  0  0  0
 31 22  1  0  0  0  0
 32 23  1  0  0  0  0
 33 24  1  0  0  0  0
 33 31  1  0  0  0  0
 34 25  1  0  0  0  0
 34 32  1  0  0  0  0
 35 26  1  0  0  0  0
 36 27  1  0  0  0  0
 36 35  1  0  0  0  0
 37 30  1  0  0  0  0
 38 37  2  0  0  0  0
 39 29  1  0  0  0  0
 39 37  1  0  0  0  0
 40 31  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
 42 35  1  0  0  0  0
 42 36  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0187522

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CCCCCCCCCCC1OC1CCC1OC1CCC1OC1CCCCCCCCCCCCC1=CC(C)OC1=O

> <INCHI_IDENTIFIER>
InChI=1S/C37H64O5/c1-3-4-5-6-7-13-16-19-22-31-33(40-31)24-26-35-36(42-35)27-25-34-32(41-34)23-20-17-14-11-9-8-10-12-15-18-21-30-28-29(2)39-37(30)38/h28-29,31-36H,3-27H2,1-2H3

> <INCHI_KEY>
KCYRZEFVHDREPK-UHFFFAOYSA-N

> <FORMULA>
C37H64O5

> <MOLECULAR_WEIGHT>
588.9011

> <EXACT_MASS>
588.475375158

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_AVERAGE_POLARIZABILITY>
77.43962071536895

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
3-{12-[3-(2-{3-[2-(3-decyloxiran-2-yl)ethyl]oxiran-2-yl}ethyl)oxiran-2-yl]dodecyl}-5-methyl-2,5-dihydrofuran-2-one

> <ALOGPS_LOGP>
9.05

> <JCHEM_LOGP>
11.230614032666665

> <ALOGPS_LOGS>
-8.03

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
15.115322232239539

> <JCHEM_PKA_STRONGEST_BASIC>
-3.7251501075023215

> <JCHEM_POLAR_SURFACE_AREA>
63.89

> <JCHEM_REFRACTIVITY>
171.21699999999993

> <JCHEM_ROTATABLE_BOND_COUNT>
28

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
5.49e-06 g/l

> <JCHEM_TRADITIONAL_IUPAC>
3-{12-[3-(2-{3-[2-(3-decyloxiran-2-yl)ethyl]oxiran-2-yl}ethyl)oxiran-2-yl]dodecyl}-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     -27.858   1.745   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      11.969  15.756   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0     -26.525   2.515   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0     -26.525   4.055   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0     -25.191   4.825   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0     -25.191   6.365   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0     -23.857   7.135   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -0.002  15.399   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -1.336  14.629   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       1.332  14.629   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      -2.669  15.399   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       2.665  15.399   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0     -23.857   8.675   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      -4.003  14.629   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       3.999  14.629   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0     -22.524   9.445   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      -5.337  15.399   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       5.333  15.399   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0     -22.524  10.985   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      -6.671  14.629   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       6.666  14.629   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0     -21.190  11.755   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      -8.004  15.399   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0     -19.086  15.399   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0     -12.212  15.399   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0     -17.753  14.629   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0     -13.545  14.629   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       9.407  14.773   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      10.437  15.917   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0       8.000  15.399   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0     -21.190  13.295   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0      -9.338  14.629   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0     -20.420  14.629   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0     -10.878  14.629   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0     -16.419  15.399   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0     -14.879  15.399   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0       8.161  16.930   0.000  0.00  0.00           C+0
HETATM   38  O   UNK     0       7.017  17.961   0.000  0.00  0.00           O+0
HETATM   39  O   UNK     0       9.667  17.251   0.000  0.00  0.00           O+0
HETATM   40  O   UNK     0     -21.960  14.629   0.000  0.00  0.00           O+0
HETATM   41  O   UNK     0     -10.108  13.295   0.000  0.00  0.00           O+0
HETATM   42  O   UNK     0     -15.649  16.733   0.000  0.00  0.00           O+0
CONECT    1    3                                                            
CONECT    2   29                                                            
CONECT    3    1    4                                                       
CONECT    4    3    5                                                       
CONECT    5    4    6                                                       
CONECT    6    5    7                                                       
CONECT    7    6   13                                                       
CONECT    8    9   10                                                       
CONECT    9    8   11                                                       
CONECT   10    8   12                                                       
CONECT   11    9   14                                                       
CONECT   12   10   15                                                       
CONECT   13    7   16                                                       
CONECT   14   11   17                                                       
CONECT   15   12   18                                                       
CONECT   16   13   19                                                       
CONECT   17   14   20                                                       
CONECT   18   15   21                                                       
CONECT   19   16   22                                                       
CONECT   20   17   23                                                       
CONECT   21   18   30                                                       
CONECT   22   19   31                                                       
CONECT   23   20   32                                                       
CONECT   24   26   33                                                       
CONECT   25   27   34                                                       
CONECT   26   24   35                                                       
CONECT   27   25   36                                                       
CONECT   28   29   30                                                       
CONECT   29    2   28   39                                                  
CONECT   30   21   28   37                                                  
CONECT   31   22   33   40                                                  
CONECT   32   23   34   41                                                  
CONECT   33   24   31   40                                                  
CONECT   34   25   32   41                                                  
CONECT   35   26   36   42                                                  
CONECT   36   27   35   42                                                  
CONECT   37   30   38   39                                                  
CONECT   38   37                                                            
CONECT   39   29   37                                                       
CONECT   40   31   33                                                       
CONECT   41   32   34                                                       
CONECT   42   35   36                                                       
MASTER        0    0    0    0    0    0    0    0   42    0   90    0
END

View in JSmol

Synonyms

Value	Source
Trieporeticanin	HMDB

Chemical Formula

C₃₇H₆₄O₅

Average Mass

588.9011 Da

Monoisotopic Mass

588.47538 Da

IUPAC Name

3-{12-[3-(2-{3-[2-(3-decyloxiran-2-yl)ethyl]oxiran-2-yl}ethyl)oxiran-2-yl]dodecyl}-5-methyl-2,5-dihydrofuran-2-one

Traditional Name

3-{12-[3-(2-{3-[2-(3-decyloxiran-2-yl)ethyl]oxiran-2-yl}ethyl)oxiran-2-yl]dodecyl}-5-methyl-5H-furan-2-one

CAS Registry Number

Not Available

SMILES

CCCCCCCCCCC1OC1CCC1OC1CCC1OC1CCCCCCCCCCCCC1=CC(C)OC1=O

InChI Identifier

InChI=1S/C37H64O5/c1-3-4-5-6-7-13-16-19-22-31-33(40-31)24-26-35-36(42-35)27-25-34-32(41-34)23-20-17-14-11-9-8-10-12-15-18-21-30-28-29(2)39-37(30)38/h28-29,31-36H,3-27H2,1-2H3

InChI Key

KCYRZEFVHDREPK-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
Annona reticulata	LOTUS Database	35616633
Rollinia membranacea	LOTUS Database	35616633
Uvaria chamae	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
2-furanone
Dihydrofuran
Enoate ester
Alpha,beta-unsaturated carboxylic ester
Carboxylic acid ester
Lactone
Monocarboxylic acid or derivatives
Ether
Oxirane
Dialkyl ether
Carboxylic acid derivative
Oxacycle
Organoheterocyclic compound
Organooxygen compound
Organic oxygen compound
Hydrocarbon derivative
Carbonyl group
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	9.05	ALOGPS
logP	11.23	ChemAxon
logS	-8	ALOGPS
pKa (Strongest Acidic)	15.12	ChemAxon
pKa (Strongest Basic)	-3.7	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	4	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	63.89 Å²	ChemAxon
Rotatable Bond Count	28	ChemAxon
Refractivity	171.22 m³·mol⁻¹	ChemAxon
Polarizability	77.44 Å³	ChemAxon
Number of Rings	4	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

HMDB0041092

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

FDB020974

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

131753021

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for 3-{12-[3-(2-{3-[2-(3-decyloxiran-2-yl)ethyl]oxiran-2-yl}ethyl)oxiran-2-yl]dodecyl}-5-methyl-5h-furan-2-one (NP0187522)

MOL for NP0187522 (3-{12-[3-(2-{3-[2-(3-decyloxiran-2-yl)ethyl]oxiran-2-yl}ethyl)oxiran-2-yl]dodecyl}-5-methyl-5h-furan-2-one)

3D MOL for NP0187522 (3-{12-[3-(2-{3-[2-(3-decyloxiran-2-yl)ethyl]oxiran-2-yl}ethyl)oxiran-2-yl]dodecyl}-5-methyl-5h-furan-2-one)

3D SDF for NP0187522 (3-{12-[3-(2-{3-[2-(3-decyloxiran-2-yl)ethyl]oxiran-2-yl}ethyl)oxiran-2-yl]dodecyl}-5-methyl-5h-furan-2-one)

3D-SDF for NP0187522 (3-{12-[3-(2-{3-[2-(3-decyloxiran-2-yl)ethyl]oxiran-2-yl}ethyl)oxiran-2-yl]dodecyl}-5-methyl-5h-furan-2-one)

PDB for NP0187522 (3-{12-[3-(2-{3-[2-(3-decyloxiran-2-yl)ethyl]oxiran-2-yl}ethyl)oxiran-2-yl]dodecyl}-5-methyl-5h-furan-2-one)

3D PDB for NP0187522 (3-{12-[3-(2-{3-[2-(3-decyloxiran-2-yl)ethyl]oxiran-2-yl}ethyl)oxiran-2-yl]dodecyl}-5-methyl-5h-furan-2-one)

SMILES for NP0187522 (3-{12-[3-(2-{3-[2-(3-decyloxiran-2-yl)ethyl]oxiran-2-yl}ethyl)oxiran-2-yl]dodecyl}-5-methyl-5h-furan-2-one)

INCHI for NP0187522 (3-{12-[3-(2-{3-[2-(3-decyloxiran-2-yl)ethyl]oxiran-2-yl}ethyl)oxiran-2-yl]dodecyl}-5-methyl-5h-furan-2-one)

Structure for NP0187522 (3-{12-[3-(2-{3-[2-(3-decyloxiran-2-yl)ethyl]oxiran-2-yl}ethyl)oxiran-2-yl]dodecyl}-5-methyl-5h-furan-2-one)

3D Structure for NP0187522 (3-{12-[3-(2-{3-[2-(3-decyloxiran-2-yl)ethyl]oxiran-2-yl}ethyl)oxiran-2-yl]dodecyl}-5-methyl-5h-furan-2-one)