NP-MRD: Showing NP-Card for 7-[2-(acetyloxy)-5-[15-(2-amino-3-hydroxypropoxy)pentadecyl]-6,8-dioxabicyclo[3.2.1]octan-7-yl]hept-2-enoic acid (NP0199802)

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Record Information

Version

2.0

Created at

2022-09-04 18:30:39 UTC

Updated at

2022-09-04 18:30:39 UTC

NP-MRD ID

NP0199802

Secondary Accession Numbers

None

Natural Product Identification

Common Name

7-[2-(acetyloxy)-5-[15-(2-amino-3-hydroxypropoxy)pentadecyl]-6,8-dioxabicyclo[3.2.1]octan-7-yl]hept-2-enoic acid

Description

7-[2-(Acetyloxy)-5-[15-(2-amino-3-hydroxypropoxy)pentadecyl]-6,8-dioxabicyclo[3.2.1]Octan-7-yl]hept-2-enoic acid belongs to the class of organic compounds known as medium-chain fatty acids. These are fatty acids with an aliphatic tail that contains between 4 and 12 carbon atoms. 7-[2-(Acetyloxy)-5-[15-(2-amino-3-hydroxypropoxy)pentadecyl]-6,8-dioxabicyclo[3.2.1]Octan-7-yl]hept-2-enoic acid is a very strong basic compound (based on its pKa).

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1533004261505182D          

 42 43  0  0  0  0            999 V2000
    4.5834   -3.7680    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2254   -3.0247    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.4027   -2.9631    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0448   -2.2198    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5592   -1.5748    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3756   -0.7705    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6323   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.3468    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0612    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7757    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  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
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  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
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  5 41  1  0  0  0  0
 41 42  1  0  0  0  0
  8 42  1  0  0  0  0
M  END

     RDKit          3D

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M  END


  Mrv1533004261505182D          

 42 43  0  0  0  0            999 V2000
    4.5834   -3.7680    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2254   -3.0247    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6902   -2.3431    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4027   -2.9631    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0448   -2.2198    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5592   -1.5748    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3756   -0.7705    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6323   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6323    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3468    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0612    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7757    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4902    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2046    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9191    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6336    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3480    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0625    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7770    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4915    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2059    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9204    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6349    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3493    0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.0638    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.7783    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.7783    1.6500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   15.4928    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.2072    0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8890   -0.7705    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7054   -1.5748    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9011   -1.7583    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3399   -1.1536    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4644   -1.3372    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0255   -0.7324    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8298   -0.9160    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3910   -0.3112    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1953   -0.4948    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7564    0.1100    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4385   -1.2831    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2198   -2.2198    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2001   -1.2646    0.0000 O   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
  7  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  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  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  1  0  0  0  0
 18 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
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 26 28  1  0  0  0  0
 28 29  1  0  0  0  0
  8 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
 33 34  1  0  0  0  0
 34 35  1  0  0  0  0
 36 35  1  4  0  0  0
 36 37  2  0  0  0  0
 37 38  1  0  0  0  0
 38 39  2  0  0  0  0
 38 40  1  0  0  0  0
 31 41  1  0  0  0  0
  5 41  1  0  0  0  0
 41 42  1  0  0  0  0
  8 42  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0199802

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CC(=O)OC1CCC2(CCCCCCCCCCCCCCCOCC(N)CO)OC(CCCCC=CC(O)=O)C1O2

> <INCHI_IDENTIFIER>
InChI=1S/C33H59NO8/c1-27(36)40-29-21-23-33(41-30(32(29)42-33)19-15-11-12-16-20-31(37)38)22-17-13-9-7-5-3-2-4-6-8-10-14-18-24-39-26-28(34)25-35/h16,20,28-30,32,35H,2-15,17-19,21-26,34H2,1H3,(H,37,38)

> <INCHI_KEY>
QASNMHXRMBUJBM-UHFFFAOYSA-N

> <FORMULA>
C33H59NO8

> <MOLECULAR_WEIGHT>
597.834

> <EXACT_MASS>
597.424067864

> <JCHEM_ACCEPTOR_COUNT>
8

> <JCHEM_ATOM_COUNT>
101

> <JCHEM_AVERAGE_POLARIZABILITY>
72.84895965411047

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
7-[2-(acetyloxy)-5-[15-(2-amino-3-hydroxypropoxy)pentadecyl]-6,8-dioxabicyclo[3.2.1]octan-7-yl]hept-2-enoic acid

> <ALOGPS_LOGP>
2.74

> <JCHEM_LOGP>
4.297147569650633

> <ALOGPS_LOGS>
-6.39

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
15.053405585257348

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.050820181528171

> <JCHEM_PKA_STRONGEST_BASIC>
9.120672692408752

> <JCHEM_POLAR_SURFACE_AREA>
137.54

> <JCHEM_REFRACTIVITY>
163.8625

> <JCHEM_ROTATABLE_BOND_COUNT>
27

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.45e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
7-[2-(acetyloxy)-5-[15-(2-amino-3-hydroxypropoxy)pentadecyl]-6,8-dioxabicyclo[3.2.1]octan-7-yl]hept-2-enoic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 26-APR-15   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   26-APR-15         0                                  
HETATM    1  C   UNK     0       8.556  -7.034   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       7.887  -5.646   0.000  0.00  0.00           C+0
HETATM    3  O   UNK     0       8.755  -4.374   0.000  0.00  0.00           O+0
HETATM    4  O   UNK     0       6.352  -5.531   0.000  0.00  0.00           O+0
HETATM    5  C   UNK     0       5.684  -4.144   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       6.644  -2.940   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       6.301  -1.438   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       4.914  -0.770   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       4.914   0.770   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       6.247   1.540   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       7.581   0.770   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       8.915   1.540   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      10.248   0.770   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      11.582   1.540   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      12.916   0.770   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      14.249   1.540   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      15.583   0.770   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      16.917   1.540   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      18.250   0.770   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      19.584   1.540   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      20.918   0.770   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      22.251   1.540   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      23.585   0.770   0.000  0.00  0.00           C+0
HETATM   24  O   UNK     0      24.919   1.540   0.000  0.00  0.00           O+0
HETATM   25  C   UNK     0      26.252   0.770   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      27.586   1.540   0.000  0.00  0.00           C+0
HETATM   27  N   UNK     0      27.586   3.080   0.000  0.00  0.00           N+0
HETATM   28  C   UNK     0      28.920   0.770   0.000  0.00  0.00           C+0
HETATM   29  O   UNK     0      30.253   1.540   0.000  0.00  0.00           O+0
HETATM   30  O   UNK     0       3.526  -1.438   0.000  0.00  0.00           O+0
HETATM   31  C   UNK     0       3.183  -2.940   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0       1.682  -3.282   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0       0.635  -2.153   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0      -0.867  -2.496   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0      -1.914  -1.367   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0      -3.416  -1.710   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0      -4.463  -0.581   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0      -5.965  -0.924   0.000  0.00  0.00           C+0
HETATM   39  O   UNK     0      -7.012   0.205   0.000  0.00  0.00           O+0
HETATM   40  O   UNK     0      -6.418  -2.395   0.000  0.00  0.00           O+0
HETATM   41  C   UNK     0       4.144  -4.144   0.000  0.00  0.00           C+0
HETATM   42  O   UNK     0       4.107  -2.361   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3    4                                                  
CONECT    3    2                                                            
CONECT    4    2    5                                                       
CONECT    5    4    6   41                                                  
CONECT    6    5    7                                                       
CONECT    7    6    8                                                       
CONECT    8    7    9   30   42                                             
CONECT    9    8   10                                                       
CONECT   10    9   11                                                       
CONECT   11   10   12                                                       
CONECT   12   11   13                                                       
CONECT   13   12   14                                                       
CONECT   14   13   15                                                       
CONECT   15   14   16                                                       
CONECT   16   15   17                                                       
CONECT   17   16   18                                                       
CONECT   18   17   19                                                       
CONECT   19   18   20                                                       
CONECT   20   19   21                                                       
CONECT   21   20   22                                                       
CONECT   22   21   23                                                       
CONECT   23   22   24                                                       
CONECT   24   23   25                                                       
CONECT   25   24   26                                                       
CONECT   26   25   27   28                                                  
CONECT   27   26                                                            
CONECT   28   26   29                                                       
CONECT   29   28                                                            
CONECT   30    8   31                                                       
CONECT   31   30   32   41                                                  
CONECT   32   31   33                                                       
CONECT   33   32   34                                                       
CONECT   34   33   35                                                       
CONECT   35   34   36                                                       
CONECT   36   35   37                                                       
CONECT   37   36   38                                                       
CONECT   38   37   39   40                                                  
CONECT   39   38                                                            
CONECT   40   38                                                            
CONECT   41   31    5   42                                                  
CONECT   42   41    8                                                       
MASTER        0    0    0    0    0    0    0    0   42    0   86    0
END

View in JSmol

Synonyms

Value	Source
7-[2-(Acetyloxy)-5-[15-(2-amino-3-hydroxypropoxy)pentadecyl]-6,8-dioxabicyclo[3.2.1]octan-7-yl]hept-2-enoate	Generator

Chemical Formula

C₃₃H₅₉NO₈

Average Mass

597.8340 Da

Monoisotopic Mass

597.42407 Da

IUPAC Name

7-[2-(acetyloxy)-5-[15-(2-amino-3-hydroxypropoxy)pentadecyl]-6,8-dioxabicyclo[3.2.1]octan-7-yl]hept-2-enoic acid

Traditional Name

7-[2-(acetyloxy)-5-[15-(2-amino-3-hydroxypropoxy)pentadecyl]-6,8-dioxabicyclo[3.2.1]octan-7-yl]hept-2-enoic acid

CAS Registry Number

Not Available

SMILES

CC(=O)OC1CCC2(CCCCCCCCCCCCCCCOCC(N)CO)OC(CCCCC=CC(O)=O)C1O2

InChI Identifier

InChI=1S/C33H59NO8/c1-27(36)40-29-21-23-33(41-30(32(29)42-33)19-15-11-12-16-20-31(37)38)22-17-13-9-7-5-3-2-4-6-8-10-14-18-24-39-26-28(34)25-35/h16,20,28-30,32,35H,2-15,17-19,21-26,34H2,1H3,(H,37,38)

InChI Key

QASNMHXRMBUJBM-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 medium-chain fatty acids. These are fatty acids with an aliphatic tail that contains between 4 and 12 carbon atoms.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Fatty Acyls

Sub Class

Fatty acids and conjugates

Direct Parent

Medium-chain fatty acids

Alternative Parents

Substituents

Medium-chain fatty acid
Heterocyclic fatty acid
Hydroxy fatty acid
Ketal
Amino fatty acid
Oxepane
Dicarboxylic acid or derivatives
Oxane
Unsaturated fatty acid
Meta-dioxolane
1,2-aminoalcohol
Amino acid or derivatives
Amino acid
Carboxylic acid ester
Acetal
Carboxylic acid
Dialkyl ether
Oxacycle
Ether
Carboxylic acid derivative
Organoheterocyclic compound
Organic nitrogen compound
Primary aliphatic amine
Organonitrogen compound
Organooxygen compound
Primary alcohol
Primary amine
Carbonyl group
Hydrocarbon derivative
Organic oxide
Amine
Alcohol
Organopnictogen compound
Organic oxygen compound
Aliphatic heteropolycyclic compound

Molecular Framework

Aliphatic heteropolycyclic 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	2.74	ALOGPS
logP	4.3	ChemAxon
logS	-6.4	ALOGPS
pKa (Strongest Acidic)	4.05	ChemAxon
pKa (Strongest Basic)	9.12	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	8	ChemAxon
Hydrogen Donor Count	3	ChemAxon
Polar Surface Area	137.54 Å²	ChemAxon
Rotatable Bond Count	27	ChemAxon
Refractivity	163.86 m³·mol⁻¹	ChemAxon
Polarizability	72.85 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

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

85136952

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for 7-[2-(acetyloxy)-5-[15-(2-amino-3-hydroxypropoxy)pentadecyl]-6,8-dioxabicyclo[3.2.1]octan-7-yl]hept-2-enoic acid (NP0199802)

MOL for NP0199802 (7-[2-(acetyloxy)-5-[15-(2-amino-3-hydroxypropoxy)pentadecyl]-6,8-dioxabicyclo[3.2.1]octan-7-yl]hept-2-enoic acid)

3D MOL for NP0199802 (7-[2-(acetyloxy)-5-[15-(2-amino-3-hydroxypropoxy)pentadecyl]-6,8-dioxabicyclo[3.2.1]octan-7-yl]hept-2-enoic acid)

3D SDF for NP0199802 (7-[2-(acetyloxy)-5-[15-(2-amino-3-hydroxypropoxy)pentadecyl]-6,8-dioxabicyclo[3.2.1]octan-7-yl]hept-2-enoic acid)

3D-SDF for NP0199802 (7-[2-(acetyloxy)-5-[15-(2-amino-3-hydroxypropoxy)pentadecyl]-6,8-dioxabicyclo[3.2.1]octan-7-yl]hept-2-enoic acid)

PDB for NP0199802 (7-[2-(acetyloxy)-5-[15-(2-amino-3-hydroxypropoxy)pentadecyl]-6,8-dioxabicyclo[3.2.1]octan-7-yl]hept-2-enoic acid)

3D PDB for NP0199802 (7-[2-(acetyloxy)-5-[15-(2-amino-3-hydroxypropoxy)pentadecyl]-6,8-dioxabicyclo[3.2.1]octan-7-yl]hept-2-enoic acid)

SMILES for NP0199802 (7-[2-(acetyloxy)-5-[15-(2-amino-3-hydroxypropoxy)pentadecyl]-6,8-dioxabicyclo[3.2.1]octan-7-yl]hept-2-enoic acid)

INCHI for NP0199802 (7-[2-(acetyloxy)-5-[15-(2-amino-3-hydroxypropoxy)pentadecyl]-6,8-dioxabicyclo[3.2.1]octan-7-yl]hept-2-enoic acid)

Structure for NP0199802 (7-[2-(acetyloxy)-5-[15-(2-amino-3-hydroxypropoxy)pentadecyl]-6,8-dioxabicyclo[3.2.1]octan-7-yl]hept-2-enoic acid)

3D Structure for NP0199802 (7-[2-(acetyloxy)-5-[15-(2-amino-3-hydroxypropoxy)pentadecyl]-6,8-dioxabicyclo[3.2.1]octan-7-yl]hept-2-enoic acid)