NP-MRD: Showing NP-Card for 3-(2-oxopropyl)-5-{5-[5-(1,4,5-trihydroxynonadecyl)oxolan-2-yl]pentyl}oxolan-2-one (NP0195144)

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Record Information

Version

2.0

Created at

2022-09-04 12:56:43 UTC

Updated at

2022-09-04 12:56:43 UTC

NP-MRD ID

NP0195144

Secondary Accession Numbers

None

Natural Product Identification

Common Name

3-(2-oxopropyl)-5-{5-[5-(1,4,5-trihydroxynonadecyl)oxolan-2-yl]pentyl}oxolan-2-one

Description

Gigantetrocinone 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. Thus, gigantetrocinone is considered to be a fatty alcohol lipid molecule. Gigantetrocinone is a very hydrophobic molecule, practically insoluble (in water), and relatively neutral. Outside of the human body, Gigantetrocinone has been detected, but not quantified in, fruits. 3-(2-oxopropyl)-5-{5-[5-(1,4,5-trihydroxynonadecyl)oxolan-2-yl]pentyl}oxolan-2-one is found in Asimina triloba. This could make gigantetrocinone a potential biomarker for the consumption of these foods.

Structure

MOL 3D MOL SDF PDB SMILES InChI

  Mrv0541 05061312152D          

 42 43  0  0  0  0            999 V2000
   -3.8626   18.1929    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1966   21.3690    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   14.6793   21.4112    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
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 27  2  1  0  0  0  0
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 41 29  1  0  0  0  0
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 42 35  1  0  0  0  0
M  END

     RDKit          3D

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 20 79  1  0
 21 80  1  6
 22 81  1  0
 23 82  1  6
 24 83  1  0
 24 84  1  0
 25 85  1  0
 25 86  1  0
 26 87  1  6
 27 88  1  0
 27 89  1  0
 28 90  1  0
 28 91  1  0
 29 92  1  0
 29 93  1  0
 30 94  1  0
 30 95  1  0
 31 96  1  0
 31 97  1  0
 32 98  1  1
 33 99  1  0
 33100  1  0
 34101  1  1
 35102  1  0
 35103  1  0
 37104  1  0
 37105  1  0
 37106  1  0
M  END

  Mrv0541 05061312152D          

 42 43  0  0  0  0            999 V2000
   -3.8626   18.1929    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1966   21.3690    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1481   18.6054    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4336   18.1929    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7192   18.6054    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0047   18.1929    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2902   18.6054    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4242   18.1929    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1387   18.6054    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8532   18.1929    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5677   18.6054    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2821   18.1929    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9966   18.6054    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1440   19.3779    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3235   19.4642    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.6289   20.0454    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7111   18.1929    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8385   18.7967    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.4494   19.9591    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4255   18.6054    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6056   19.5974    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5689   18.1929    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2834   18.6054    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7986   19.4259    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.7988   21.6661    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7593   20.6266    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.4119   21.1141    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.0142   21.4112    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0181   18.8830    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.9343   20.6266    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1400   18.1929    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8545   18.6054    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9979   18.1929    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7124   18.6054    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.3468   21.8961    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.2404   20.3071    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1400   17.3679    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.8545   19.4304    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.9979   17.3679    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.3468   22.7211    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.4660   18.2699    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.6793   21.4112    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
 11 10  1  0  0  0  0
 12 11  1  0  0  0  0
 13 12  1  0  0  0  0
 15 14  1  0  0  0  0
 16 14  1  0  0  0  0
 17 13  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
 23 22  1  0  0  0  0
 24 21  1  0  0  0  0
 27  2  1  0  0  0  0
 27 25  1  0  0  0  0
 28 25  1  0  0  0  0
 28 26  1  0  0  0  0
 29 18  1  0  0  0  0
 29 21  1  0  0  0  0
 30 19  1  0  0  0  0
 30 26  1  0  0  0  0
 31 20  1  0  0  0  0
 32 22  1  0  0  0  0
 32 31  1  0  0  0  0
 33 23  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 27  2  0  0  0  0
 37 31  1  0  0  0  0
 38 32  1  0  0  0  0
 39 33  1  0  0  0  0
 40 35  2  0  0  0  0
 41 29  1  0  0  0  0
 41 34  1  0  0  0  0
 42 30  1  0  0  0  0
 42 35  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0195144

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CCCCCCCCCCCCCCC(O)C(O)CCC(O)C1CCC(CCCCCC2CC(CC(C)=O)C(=O)O2)O1

> <INCHI_IDENTIFIER>
InChI=1S/C35H64O7/c1-3-4-5-6-7-8-9-10-11-12-13-17-20-31(37)32(38)22-23-33(39)34-24-21-29(41-34)18-15-14-16-19-30-26-28(25-27(2)36)35(40)42-30/h28-34,37-39H,3-26H2,1-2H3

> <INCHI_KEY>
QVMZZZFJAWBQSP-UHFFFAOYSA-N

> <FORMULA>
C35H64O7

> <MOLECULAR_WEIGHT>
596.8785

> <EXACT_MASS>
596.465204402

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_AVERAGE_POLARIZABILITY>
74.34104515905754

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
3-(2-oxopropyl)-5-{5-[5-(1,4,5-trihydroxynonadecyl)oxolan-2-yl]pentyl}oxolan-2-one

> <ALOGPS_LOGP>
6.70

> <JCHEM_LOGP>
7.496113493666664

> <ALOGPS_LOGS>
-5.97

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
14.348923332463091

> <JCHEM_PKA_STRONGEST_ACIDIC>
13.726800265635507

> <JCHEM_PKA_STRONGEST_BASIC>
-3.1440776484611597

> <JCHEM_POLAR_SURFACE_AREA>
113.29000000000002

> <JCHEM_REFRACTIVITY>
167.49029999999996

> <JCHEM_ROTATABLE_BOND_COUNT>
26

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
6.46e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
3-(2-oxopropyl)-5-{5-[5-(1,4,5-trihydroxynonadecyl)oxolan-2-yl]pentyl}oxolan-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      -7.210  33.960   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      33.967  39.889   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -5.876  34.730   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -4.543  33.960   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -3.209  34.730   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -1.875  33.960   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -0.542  34.730   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       0.792  33.960   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       2.126  34.730   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       3.459  33.960   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       4.793  34.730   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       6.127  33.960   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       7.460  34.730   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      24.535  36.172   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      23.004  36.333   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      25.441  37.418   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       8.794  33.960   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      22.099  35.087   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      26.972  37.257   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      10.128  34.730   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      19.797  36.582   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      14.129  33.960   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      15.462  34.730   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      18.291  36.262   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      31.358  40.443   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      29.417  38.503   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      32.502  39.413   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      29.893  39.968   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      20.567  35.248   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      27.877  38.503   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      11.461  33.960   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0      12.795  34.730   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0      16.796  33.960   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0      18.130  34.730   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0      28.647  40.873   0.000  0.00  0.00           C+0
HETATM   36  O   UNK     0      32.182  37.907   0.000  0.00  0.00           O+0
HETATM   37  O   UNK     0      11.461  32.420   0.000  0.00  0.00           O+0
HETATM   38  O   UNK     0      12.795  36.270   0.000  0.00  0.00           O+0
HETATM   39  O   UNK     0      16.796  32.420   0.000  0.00  0.00           O+0
HETATM   40  O   UNK     0      28.647  42.413   0.000  0.00  0.00           O+0
HETATM   41  O   UNK     0      19.537  34.104   0.000  0.00  0.00           O+0
HETATM   42  O   UNK     0      27.401  39.968   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   11                                                       
CONECT   11   10   12                                                       
CONECT   12   11   13                                                       
CONECT   13   12   17                                                       
CONECT   14   15   16                                                       
CONECT   15   14   18                                                       
CONECT   16   14   19                                                       
CONECT   17   13   20                                                       
CONECT   18   15   29                                                       
CONECT   19   16   30                                                       
CONECT   20   17   31                                                       
CONECT   21   24   29                                                       
CONECT   22   23   32                                                       
CONECT   23   22   33                                                       
CONECT   24   21   34                                                       
CONECT   25   27   28                                                       
CONECT   26   28   30                                                       
CONECT   27    2   25   36                                                  
CONECT   28   25   26   35                                                  
CONECT   29   18   21   41                                                  
CONECT   30   19   26   42                                                  
CONECT   31   20   32   37                                                  
CONECT   32   22   31   38                                                  
CONECT   33   23   34   39                                                  
CONECT   34   24   33   41                                                  
CONECT   35   28   40   42                                                  
CONECT   36   27                                                            
CONECT   37   31                                                            
CONECT   38   32                                                            
CONECT   39   33                                                            
CONECT   40   35                                                            
CONECT   41   29   34                                                       
CONECT   42   30   35                                                       
MASTER        0    0    0    0    0    0    0    0   42    0   86    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₃₅H₆₄O₇

Average Mass

596.8785 Da

Monoisotopic Mass

596.46520 Da

IUPAC Name

3-(2-oxopropyl)-5-{5-[5-(1,4,5-trihydroxynonadecyl)oxolan-2-yl]pentyl}oxolan-2-one

Traditional Name

3-(2-oxopropyl)-5-{5-[5-(1,4,5-trihydroxynonadecyl)oxolan-2-yl]pentyl}oxolan-2-one

CAS Registry Number

Not Available

SMILES

CCCCCCCCCCCCCCC(O)C(O)CCC(O)C1CCC(CCCCCC2CC(CC(C)=O)C(=O)O2)O1

InChI Identifier

InChI=1S/C35H64O7/c1-3-4-5-6-7-8-9-10-11-12-13-17-20-31(37)32(38)22-23-33(39)34-24-21-29(41-34)18-15-14-16-19-30-26-28(25-27(2)36)35(40)42-30/h28-34,37-39H,3-26H2,1-2H3

InChI Key

QVMZZZFJAWBQSP-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
Asimina triloba	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
Gamma butyrolactone
Tetrahydrofuran
Carboxylic acid ester
Ketone
Secondary alcohol
Lactone
Oxacycle
Carboxylic acid derivative
Organoheterocyclic compound
Dialkyl ether
Ether
Polyol
Monocarboxylic acid or derivatives
Organic oxide
Alcohol
Organic oxygen compound
Hydrocarbon derivative
Carbonyl group
Organooxygen compound
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	6.7	ALOGPS
logP	7.5	ChemAxon
logS	-6	ALOGPS
pKa (Strongest Acidic)	13.73	ChemAxon
pKa (Strongest Basic)	-3.1	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	6	ChemAxon
Hydrogen Donor Count	3	ChemAxon
Polar Surface Area	113.29 Å²	ChemAxon
Rotatable Bond Count	26	ChemAxon
Refractivity	167.49 m³·mol⁻¹	ChemAxon
Polarizability	74.34 Å³	ChemAxon
Number of Rings	2	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

HMDB0040919

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

FDB020758

KNApSAcK ID

Not Available

Chemspider ID

8613924

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

10438502

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-oxopropyl)-5-{5-[5-(1,4,5-trihydroxynonadecyl)oxolan-2-yl]pentyl}oxolan-2-one (NP0195144)

MOL for NP0195144 (3-(2-oxopropyl)-5-{5-[5-(1,4,5-trihydroxynonadecyl)oxolan-2-yl]pentyl}oxolan-2-one)

3D MOL for NP0195144 (3-(2-oxopropyl)-5-{5-[5-(1,4,5-trihydroxynonadecyl)oxolan-2-yl]pentyl}oxolan-2-one)

3D SDF for NP0195144 (3-(2-oxopropyl)-5-{5-[5-(1,4,5-trihydroxynonadecyl)oxolan-2-yl]pentyl}oxolan-2-one)

3D-SDF for NP0195144 (3-(2-oxopropyl)-5-{5-[5-(1,4,5-trihydroxynonadecyl)oxolan-2-yl]pentyl}oxolan-2-one)

PDB for NP0195144 (3-(2-oxopropyl)-5-{5-[5-(1,4,5-trihydroxynonadecyl)oxolan-2-yl]pentyl}oxolan-2-one)

3D PDB for NP0195144 (3-(2-oxopropyl)-5-{5-[5-(1,4,5-trihydroxynonadecyl)oxolan-2-yl]pentyl}oxolan-2-one)

SMILES for NP0195144 (3-(2-oxopropyl)-5-{5-[5-(1,4,5-trihydroxynonadecyl)oxolan-2-yl]pentyl}oxolan-2-one)

INCHI for NP0195144 (3-(2-oxopropyl)-5-{5-[5-(1,4,5-trihydroxynonadecyl)oxolan-2-yl]pentyl}oxolan-2-one)

Structure for NP0195144 (3-(2-oxopropyl)-5-{5-[5-(1,4,5-trihydroxynonadecyl)oxolan-2-yl]pentyl}oxolan-2-one)

3D Structure for NP0195144 (3-(2-oxopropyl)-5-{5-[5-(1,4,5-trihydroxynonadecyl)oxolan-2-yl]pentyl}oxolan-2-one)