Np mrd loader

Showing NP-Card for Rollinecin A (NP0337556)

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Record Information
Version2.0
Created at2024-09-11 11:22:14 UTC
Updated at2024-09-11 11:22:15 UTC
NP-MRD IDNP0337556
Secondary Accession NumbersNone
Natural Product Identification
Common NameRollinecin A
DescriptionRollinecin A 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. Based on a literature review very few articles have been published on Rollinecin A.
Structure
Thumb
MOLSDFPDBSMILESInChI

MOL for NP0337556 (Rollinecin A)


  Mrv2104 05262313542D          

 44 45  0  0  0  0            999 V2000
  -13.6153   17.6454    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1074   11.0515    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -13.2798   16.8917    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.4593   16.8055    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.1237   16.0518    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.3032   15.9656    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.9677   15.2119    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.1472   15.1257    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.8117   14.3720    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9799   10.4477    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2654   10.8602    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6944   10.8602    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9912   14.2858    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4490   10.4477    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4088   10.4477    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6556   13.5321    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1635   10.8602    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1233   10.8602    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8351   13.4458    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8780   10.4477    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8378   10.4477    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4996   12.6922    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3069   10.4477    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0214   10.8602    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7560   11.1378    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2040   10.5247    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7349   10.5247    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2667   10.4477    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2869   11.1378    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9812   10.8602    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5924   10.8602    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5523   10.8602    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6791   12.6059    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7359   10.4477    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3435   11.8523    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4503   10.8602    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0674   11.6807    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5924   11.6852    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5523   11.6852    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1942   13.2734    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7359    9.6227    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4543   12.2328    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.8744   11.8523    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5366   11.6807    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
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 18 15  1  0  0  0  0
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 20 17  1  0  0  0  0
 21 18  1  0  0  0  0
 22 19  1  0  0  0  0
 24 23  1  0  0  0  0
 26 25  1  0  0  0  0
 29  2  1  0  0  0  0
 29 27  1  0  0  0  0
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 31 20  1  0  0  0  0
 31 23  1  0  0  0  0
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 32 28  1  0  0  0  0
 33 22  1  0  0  0  0
 34 24  1  0  0  0  0
 35 25  1  0  0  0  0
 35 33  1  0  0  0  0
 36 26  1  0  0  0  0
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 41 34  1  0  0  0  0
 42 37  2  0  0  0  0
 43 29  1  0  0  0  0
 43 37  1  0  0  0  0
 44 35  1  0  0  0  0
 44 36  1  0  0  0  0
M  END
Download

3D MOL for NP0337556 (Rollinecin A)

Download
3D SDF for NP0337556 (Rollinecin A)

  Mrv2104 05262313542D          

 44 45  0  0  0  0            999 V2000
  -13.6153   17.6454    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1074   11.0515    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -13.2798   16.8917    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.4593   16.8055    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.1237   16.0518    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.3032   15.9656    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.9677   15.2119    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.1472   15.1257    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.8117   14.3720    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9799   10.4477    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2654   10.8602    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6944   10.8602    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9912   14.2858    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4490   10.4477    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4088   10.4477    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6556   13.5321    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1635   10.8602    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1233   10.8602    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8351   13.4458    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8780   10.4477    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8378   10.4477    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4996   12.6922    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3069   10.4477    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0214   10.8602    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7560   11.1378    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2040   10.5247    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7349   10.5247    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2667   10.4477    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2869   11.1378    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9812   10.8602    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5924   10.8602    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5523   10.8602    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6791   12.6059    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7359   10.4477    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3435   11.8523    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4503   10.8602    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0674   11.6807    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5924   11.6852    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5523   11.6852    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1942   13.2734    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7359    9.6227    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4543   12.2328    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.8744   11.8523    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5366   11.6807    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
 11 10  1  0  0  0  0
 12 10  1  0  0  0  0
 13  9  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
 24 23  1  0  0  0  0
 26 25  1  0  0  0  0
 29  2  1  0  0  0  0
 29 27  1  0  0  0  0
 30 27  2  0  0  0  0
 30 28  1  0  0  0  0
 31 20  1  0  0  0  0
 31 23  1  0  0  0  0
 32 21  1  0  0  0  0
 32 28  1  0  0  0  0
 33 22  1  0  0  0  0
 34 24  1  0  0  0  0
 35 25  1  0  0  0  0
 35 33  1  0  0  0  0
 36 26  1  0  0  0  0
 36 34  1  0  0  0  0
 37 30  1  0  0  0  0
 38 31  1  0  0  0  0
 39 32  1  0  0  0  0
 40 33  1  0  0  0  0
 41 34  1  0  0  0  0
 42 37  2  0  0  0  0
 43 29  1  0  0  0  0
 43 37  1  0  0  0  0
 44 35  1  0  0  0  0
 44 36  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0337556

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CCCCCCCCCCCCC(O)C1CCC(O1)C(O)CCC(O)CCCCCCCCCC(O)CC1=CC(C)OC1=O

> <INCHI_IDENTIFIER>
InChI=1/C37H68O7/c1-3-4-5-6-7-8-9-13-16-19-22-33(40)35-25-26-36(44-35)34(41)24-23-31(38)20-17-14-11-10-12-15-18-21-32(39)28-30-27-29(2)43-37(30)42/h27,29,31-36,38-41H,3-26,28H2,1-2H3

> <INCHI_KEY>
XNZJLZFJXAKNCP-UHFFFAOYNA-N

> <FORMULA>
C37H68O7

> <MOLECULAR_WEIGHT>
624.944

> <EXACT_MASS>
624.49650453

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
112

> <JCHEM_AVERAGE_POLARIZABILITY>
79.12268516720913

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
5-methyl-3-{2,12,15-trihydroxy-15-[5-(1-hydroxytridecyl)oxolan-2-yl]pentadecyl}-2,5-dihydrofuran-2-one

> <JCHEM_LOGP>
8.595391968000001

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
13.857073131268265

> <JCHEM_PKA_STRONGEST_ACIDIC>
8.990753064681684

> <JCHEM_PKA_STRONGEST_BASIC>
-2.686196745264545

> <JCHEM_POLAR_SURFACE_AREA>
116.45000000000002

> <JCHEM_REFRACTIVITY>
178.5452

> <JCHEM_ROTATABLE_BOND_COUNT>
28

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
5-methyl-3-{2,12,15-trihydroxy-15-[5-(1-hydroxytridecyl)oxolan-2-yl]pentadecyl}-5H-furan-2-one

> <JCHEM_VEBER_RULE>
0

$$$$

Download
3D-SDF for NP0337556 (Rollinecin A)
Download
PDB for NP0337556 (Rollinecin A)
HEADER    PROTEIN                                 26-MAY-23   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   26-MAY-23         0                                  
HETATM    1  C   UNK     0     -25.415  32.938   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      15.134  20.629   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0     -24.789  31.531   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0     -23.257  31.370   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0     -22.631  29.963   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0     -21.099  29.802   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0     -20.473  28.396   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0     -18.941  28.235   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0     -18.315  26.828   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       1.829  19.502   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       0.495  20.272   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       3.163  20.272   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0     -16.784  26.667   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      -0.838  19.502   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       4.496  19.502   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0     -16.157  25.260   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      -2.172  20.272   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       5.830  20.272   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0     -14.626  25.099   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      -3.506  19.502   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       7.164  19.502   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0     -13.999  23.692   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      -6.173  19.502   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      -7.507  20.272   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0     -12.611  20.791   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0     -11.581  19.646   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      12.572  19.646   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       9.831  19.502   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      13.602  20.791   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      11.165  20.272   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      -4.839  20.272   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0       8.498  20.272   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0     -12.468  23.531   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0      -8.840  19.502   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0     -11.841  22.124   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0     -10.174  20.272   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0      11.326  21.804   0.000  0.00  0.00           C+0
HETATM   38  O   UNK     0      -4.839  21.812   0.000  0.00  0.00           O+0
HETATM   39  O   UNK     0       8.498  21.812   0.000  0.00  0.00           O+0
HETATM   40  O   UNK     0     -11.563  24.777   0.000  0.00  0.00           O+0
HETATM   41  O   UNK     0      -8.840  17.962   0.000  0.00  0.00           O+0
HETATM   42  O   UNK     0      10.181  22.835   0.000  0.00  0.00           O+0
HETATM   43  O   UNK     0      12.832  22.124   0.000  0.00  0.00           O+0
HETATM   44  O   UNK     0     -10.335  21.804   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    8                                                       
CONECT    8    7    9                                                       
CONECT    9    8   13                                                       
CONECT   10   11   12                                                       
CONECT   11   10   14                                                       
CONECT   12   10   15                                                       
CONECT   13    9   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   31                                                       
CONECT   21   18   32                                                       
CONECT   22   19   33                                                       
CONECT   23   24   31                                                       
CONECT   24   23   34                                                       
CONECT   25   26   35                                                       
CONECT   26   25   36                                                       
CONECT   27   29   30                                                       
CONECT   28   30   32                                                       
CONECT   29    2   27   43                                                  
CONECT   30   27   28   37                                                  
CONECT   31   20   23   38                                                  
CONECT   32   21   28   39                                                  
CONECT   33   22   35   40                                                  
CONECT   34   24   36   41                                                  
CONECT   35   25   33   44                                                  
CONECT   36   26   34   44                                                  
CONECT   37   30   42   43                                                  
CONECT   38   31                                                            
CONECT   39   32                                                            
CONECT   40   33                                                            
CONECT   41   34                                                            
CONECT   42   37                                                            
CONECT   43   29   37                                                       
CONECT   44   35   36                                                       
MASTER        0    0    0    0    0    0    0    0   44    0   90    0
END

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3D PDB for NP0337556 (Rollinecin A)
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SMILES for NP0337556 (Rollinecin A)
CCCCCCCCCCCCC(O)C1CCC(O1)C(O)CCC(O)CCCCCCCCCC(O)CC1=CC(C)OC1=O
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INCHI for NP0337556 (Rollinecin A)
InChI=1/C37H68O7/c1-3-4-5-6-7-8-9-13-16-19-22-33(40)35-25-26-36(44-35)34(41)24-23-31(38)20-17-14-11-10-12-15-18-21-32(39)28-30-27-29(2)43-37(30)42/h27,29,31-36,38-41H,3-26,28H2,1-2H3
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SynonymsNot Available
Chemical FormulaC37H68O7
Average Mass624.9440 Da
Monoisotopic Mass624.49650 Da
IUPAC Name5-methyl-3-{2,12,15-trihydroxy-15-[5-(1-hydroxytridecyl)oxolan-2-yl]pentadecyl}-2,5-dihydrofuran-2-one
Traditional Name5-methyl-3-{2,12,15-trihydroxy-15-[5-(1-hydroxytridecyl)oxolan-2-yl]pentadecyl}-5H-furan-2-one
CAS Registry NumberNot Available
SMILES
CCCCCCCCCCCCC(O)C1CCC(O1)C(O)CCC(O)CCCCCCCCCC(O)CC1=CC(C)OC1=O
InChI Identifier
InChI=1/C37H68O7/c1-3-4-5-6-7-8-9-13-16-19-22-33(40)35-25-26-36(44-35)34(41)24-23-31(38)20-17-14-11-10-12-15-18-21-32(39)28-30-27-29(2)43-37(30)42/h27,29,31-36,38-41H,3-26,28H2,1-2H3
InChI KeyXNZJLZFJXAKNCP-UHFFFAOYNA-N
Experimental Spectra
Not Available
Predicted Spectra
Not Available
Chemical Shift Submissions
Not Available
Species
Species of OriginNot Available
Chemical Taxonomy
DescriptionThis compound 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.
KingdomOrganic compounds  
Super ClassLipids and lipid-like molecules  
ClassFatty Acyls  
Sub ClassFatty alcohols  
Direct ParentAnnonaceous acetogenins  
Alternative Parents
Substituents
  • Annonaceae acetogenin skeleton
    • 

  • Long chain fatty alcohol
    • 

  • 2-furanone
    • 

  • Dihydrofuran
    • 

  • Tetrahydrofuran
    • 

  • Alpha,beta-unsaturated carboxylic ester
    • 

  • Enoate ester
    • 

  • Carboxylic acid ester
    • 

  • Lactone
    • 

  • Secondary alcohol
    • 

  • Monocarboxylic acid or derivatives
    • 

  • Oxacycle
    • 

  • Ether
    • 

  • Dialkyl ether
    • 

  • Carboxylic acid derivative
    • 

  • Polyol
    • 

  • Organoheterocyclic compound
    • 

  • Organooxygen compound
    • 

  • Hydrocarbon derivative
    • 

  • Alcohol
    • 

  • Carbonyl group
    • 

  • Organic oxide
    • 

  • Organic oxygen compound
    • 

  • Aliphatic heteromonocyclic compound
Molecular FrameworkAliphatic heteromonocyclic compounds
External DescriptorsNot Available
Physical Properties
StateNot Available
Experimental Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogPNot AvailableNot Available
Predicted Properties
PropertyValueSource
logP8.6ChemAxon
pKa (Strongest Acidic)8.99ChemAxon
pKa (Strongest Basic)-2.7ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count6ChemAxon
Hydrogen Donor Count4ChemAxon
Polar Surface Area116.45 ŲChemAxon
Rotatable Bond Count28ChemAxon
Refractivity178.55 m³·mol⁻¹ChemAxon
Polarizability79.12 ųChemAxon
Number of Rings2ChemAxon
BioavailabilityNoChemAxon
Rule of FiveNoChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
HMDB IDNot Available
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FoodDB IDNot Available
KNApSAcK IDNot Available
Chemspider IDNot Available
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem CompoundNot Available
PDB IDNot Available
ChEBI IDNot Available
Good Scents IDNot Available
References
General ReferencesNot Available