Np mrd loader

Showing NP-Card for Resins (NP0046983)

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Record Information
Version2.0
Created at2022-03-17 20:32:42 UTC
Updated at2022-03-17 20:32:42 UTC
NP-MRD IDNP0046983
Secondary Accession NumbersNone
Natural Product Identification
Common NameResins
DescriptionResins belongs to the class of organic compounds known as cedrane and isocedrane sesquiterpenoids. These are sesquiternoids with a structure based on the cedrane or the isocedrane skeleton. Cedrane is a tricyclic molecules a 3,6,8,8-tetramethyl-1H-3a,7-methano-azulene moiety. Isocedrane is a rearranged cedrane arising from the migration of methyl group moved from the 6-position to the 4-position. Resins is an extremely weak basic (essentially neutral) compound (based on its pKa).
Structure
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MOLSDFPDBSMILESInChI

MOL for NP0046983 (Resins)


  Mrv0541 02241220532D          

 41 42  0  0  1  0            999 V2000
   -0.9233    1.6552    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2739    1.1462    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.4960    0.7629    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.0292    0.1814    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5023   -0.2865    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8820    0.5144    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7066    0.4334    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8844   -0.3777    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1695   -0.8052    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.1192   -1.6287    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3810   -1.9969    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8072   -2.0839    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1842   -0.8711    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.0204   -0.6260    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1643    0.2135    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9374    0.5014    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0747    1.3149    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5733   -0.0242    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0121   -1.6780    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1667    1.8437    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9910    1.8109    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.5539    0.1650    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8395   -0.2475    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1250    0.1650    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4105   -0.2475    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6961    0.1650    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9816   -0.2475    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2671    0.1650    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5526   -0.2475    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8382    0.1650    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1237   -0.2475    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4092    0.1650    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6948   -0.2475    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.9816   -1.0725    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6961    0.9900    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.2684   -0.2475    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.9829    0.1650    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.6974   -0.2475    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.4118    0.1650    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.4118    0.9900    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.1263   -0.2475    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  1  0  0  0
  2  3  1  0  0  0  0
  3  4  1  1  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  2  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
  5  9  1  0  0  0  0
  9 10  1  6  0  0  0
 10 11  2  0  0  0  0
 10 12  1  0  0  0  0
  5 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
  3 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 16 18  1  0  0  0  0
 13 19  1  6  0  0  0
  2 20  1  6  0  0  0
 20 21  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
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 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
 27 34  1  0  0  0  0
 26 35  1  0  0  0  0
 22 36  1  0  0  0  0
 36 37  1  0  0  0  0
 37 38  1  0  0  0  0
 38 39  1  0  0  0  0
 39 40  2  0  0  0  0
 39 41  1  0  0  0  0
M  END
Download

3D MOL for NP0046983 (Resins)

Download
3D SDF for NP0046983 (Resins)

  Mrv0541 02241220532D          

 41 42  0  0  1  0            999 V2000
   -0.9233    1.6552    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2739    1.1462    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.4960    0.7629    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.0292    0.1814    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5023   -0.2865    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8820    0.5144    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7066    0.4334    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8844   -0.3777    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1695   -0.8052    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.1192   -1.6287    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3810   -1.9969    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8072   -2.0839    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1842   -0.8711    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.0204   -0.6260    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1643    0.2135    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9374    0.5014    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0747    1.3149    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5733   -0.0242    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0121   -1.6780    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1667    1.8437    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9910    1.8109    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.5539    0.1650    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8395   -0.2475    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1250    0.1650    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4105   -0.2475    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6961    0.1650    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9816   -0.2475    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2671    0.1650    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5526   -0.2475    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8382    0.1650    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1237   -0.2475    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4092    0.1650    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6948   -0.2475    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.9816   -1.0725    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6961    0.9900    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.2684   -0.2475    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.9829    0.1650    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.6974   -0.2475    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.4118    0.1650    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.4118    0.9900    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.1263   -0.2475    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  1  0  0  0
  2  3  1  0  0  0  0
  3  4  1  1  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  2  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
  5  9  1  0  0  0  0
  9 10  1  6  0  0  0
 10 11  2  0  0  0  0
 10 12  1  0  0  0  0
  5 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
  3 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 16 18  1  0  0  0  0
 13 19  1  6  0  0  0
  2 20  1  6  0  0  0
 20 21  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
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 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
 27 34  1  0  0  0  0
 26 35  1  0  0  0  0
 22 36  1  0  0  0  0
 36 37  1  0  0  0  0
 37 38  1  0  0  0  0
 38 39  1  0  0  0  0
 39 40  2  0  0  0  0
 39 41  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0046983

> <DATABASE_NAME>
NP-MRD

> <SMILES>
OCCCCCC(O)C(O)CCCCCCCC(O)=O.C[C@@]1(CO)[C@H]2CC3([C@@H](CCC13)C(O)=O)[C@@H](O)C=C2C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C15H20O6.C15H30O5/c1-14(6-16)9-5-15(11(17)4-7(9)12(18)19)8(13(20)21)2-3-10(14)15;16-12-8-4-6-10-14(18)13(17)9-5-2-1-3-7-11-15(19)20/h4,8-11,16-17H,2-3,5-6H2,1H3,(H,18,19)(H,20,21);13-14,16-18H,1-12H2,(H,19,20)/t8-,9-,10?,11-,14+,15?;/m0./s1

> <INCHI_KEY>
ZLGIYFNHBLSMPS-ATJNOEHPSA-N

> <FORMULA>
C30H50O11

> <MOLECULAR_WEIGHT>
586.7114

> <EXACT_MASS>
586.335312442

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_AVERAGE_POLARIZABILITY>
29.40745682876301

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2R,6S,7R,10S)-10-hydroxy-6-(hydroxymethyl)-6-methyltricyclo[5.3.1.0¹,⁵]undec-8-ene-2,8-dicarboxylic acid; 9,10,15-trihydroxypentadecanoic acid

> <JCHEM_LOGP>
-0.12709856133333336

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
4.605811013674316

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.9159147591686003

> <JCHEM_PKA_STRONGEST_BASIC>
-1.0262600398715653

> <JCHEM_POLAR_SURFACE_AREA>
115.06

> <JCHEM_REFRACTIVITY>
72.23910000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
17

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
(2R,6S,7R,10S)-10-hydroxy-6-(hydroxymethyl)-6-methyltricyclo[5.3.1.0¹,⁵]undec-8-ene-2,8-dicarboxylic acid; 9,10,15-trihydroxypentadecanoic acid

> <JCHEM_VEBER_RULE>
0

$$$$

Download
3D-SDF for NP0046983 (Resins)
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PDB for NP0046983 (Resins)
HEADER    PROTEIN                                 24-FEB-12   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   24-FEB-12         0                                  
HETATM    1  C   UNK     0      -1.723   3.090   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -0.511   2.140   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       0.926   1.424   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       0.055   0.339   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -0.938  -0.535   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -1.646   0.960   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -3.186   0.809   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -3.518  -0.705   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -2.183  -1.503   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      -2.089  -3.040   0.000  0.00  0.00           C+0
HETATM   11  O   UNK     0      -0.711  -3.728   0.000  0.00  0.00           O+0
HETATM   12  O   UNK     0      -3.373  -3.890   0.000  0.00  0.00           O+0
HETATM   13  C   UNK     0       0.344  -1.626   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       1.905  -1.169   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       2.173   0.399   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       3.616   0.936   0.000  0.00  0.00           C+0
HETATM   17  O   UNK     0       3.873   2.454   0.000  0.00  0.00           O+0
HETATM   18  O   UNK     0       4.803  -0.045   0.000  0.00  0.00           O+0
HETATM   19  O   UNK     0       0.023  -3.132   0.000  0.00  0.00           O+0
HETATM   20  C   UNK     0       0.311   3.442   0.000  0.00  0.00           C+0
HETATM   21  O   UNK     0       1.850   3.380   0.000  0.00  0.00           O+0
HETATM   22  C   UNK     0      23.434   0.308   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      22.100  -0.462   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      20.767   0.308   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      19.433  -0.462   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      18.099   0.308   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      16.766  -0.462   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      15.432   0.308   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      14.098  -0.462   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      12.765   0.308   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      11.431  -0.462   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0      10.097   0.308   0.000  0.00  0.00           C+0
HETATM   33  O   UNK     0       8.764  -0.462   0.000  0.00  0.00           O+0
HETATM   34  O   UNK     0      16.766  -2.002   0.000  0.00  0.00           O+0
HETATM   35  O   UNK     0      18.099   1.848   0.000  0.00  0.00           O+0
HETATM   36  C   UNK     0      24.768  -0.462   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0      26.101   0.308   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0      27.435  -0.462   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0      28.769   0.308   0.000  0.00  0.00           C+0
HETATM   40  O   UNK     0      28.769   1.848   0.000  0.00  0.00           O+0
HETATM   41  O   UNK     0      30.102  -0.462   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3    6   20                                             
CONECT    3    2    4   15                                                  
CONECT    4    3    5                                                       
CONECT    5    4    6    9   13                                             
CONECT    6    5    2    7                                                  
CONECT    7    6    8                                                       
CONECT    8    7    9                                                       
CONECT    9    8    5   10                                                  
CONECT   10    9   11   12                                                  
CONECT   11   10                                                            
CONECT   12   10                                                            
CONECT   13    5   14   19                                                  
CONECT   14   13   15                                                       
CONECT   15   14    3   16                                                  
CONECT   16   15   17   18                                                  
CONECT   17   16                                                            
CONECT   18   16                                                            
CONECT   19   13                                                            
CONECT   20    2   21                                                       
CONECT   21   20                                                            
CONECT   22   23   36                                                       
CONECT   23   22   24                                                       
CONECT   24   23   25                                                       
CONECT   25   24   26                                                       
CONECT   26   25   27   35                                                  
CONECT   27   26   28   34                                                  
CONECT   28   27   29                                                       
CONECT   29   28   30                                                       
CONECT   30   29   31                                                       
CONECT   31   30   32                                                       
CONECT   32   31   33                                                       
CONECT   33   32                                                            
CONECT   34   27                                                            
CONECT   35   26                                                            
CONECT   36   22   37                                                       
CONECT   37   36   38                                                       
CONECT   38   37   39                                                       
CONECT   39   38   40   41                                                  
CONECT   40   39                                                            
CONECT   41   39                                                            
MASTER        0    0    0    0    0    0    0    0   41    0   84    0
END

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3D PDB for NP0046983 (Resins)
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SMILES for NP0046983 (Resins)
OCCCCCC(O)C(O)CCCCCCCC(O)=O.C[C@@]1(CO)[C@H]2CC3([C@@H](CCC13)C(O)=O)[C@@H](O)C=C2C(O)=O
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INCHI for NP0046983 (Resins)
InChI=1S/C15H20O6.C15H30O5/c1-14(6-16)9-5-15(11(17)4-7(9)12(18)19)8(13(20)21)2-3-10(14)15;16-12-8-4-6-10-14(18)13(17)9-5-2-1-3-7-11-15(19)20/h4,8-11,16-17H,2-3,5-6H2,1H3,(H,18,19)(H,20,21);13-14,16-18H,1-12H2,(H,19,20)/t8-,9-,10?,11-,14+,15?;/m0./s1
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SynonymsNot Available
Chemical FormulaC30H50O11
Average Mass586.7114 Da
Monoisotopic Mass586.33531 Da
IUPAC Name(2R,6S,7R,10S)-10-hydroxy-6-(hydroxymethyl)-6-methyltricyclo[5.3.1.0¹,⁵]undec-8-ene-2,8-dicarboxylic acid; 9,10,15-trihydroxypentadecanoic acid
Traditional Name(2R,6S,7R,10S)-10-hydroxy-6-(hydroxymethyl)-6-methyltricyclo[5.3.1.0¹,⁵]undec-8-ene-2,8-dicarboxylic acid; 9,10,15-trihydroxypentadecanoic acid
CAS Registry NumberNot Available
SMILES
OCCCCCC(O)C(O)CCCCCCCC(O)=O.C[C@@]1(CO)[C@H]2CC3([C@@H](CCC13)C(O)=O)[C@@H](O)C=C2C(O)=O
InChI Identifier
InChI=1S/C15H20O6.C15H30O5/c1-14(6-16)9-5-15(11(17)4-7(9)12(18)19)8(13(20)21)2-3-10(14)15;16-12-8-4-6-10-14(18)13(17)9-5-2-1-3-7-11-15(19)20/h4,8-11,16-17H,2-3,5-6H2,1H3,(H,18,19)(H,20,21);13-14,16-18H,1-12H2,(H,19,20)/t8-,9-,10?,11-,14+,15?;/m0./s1
InChI KeyZLGIYFNHBLSMPS-ATJNOEHPSA-N
Experimental Spectra
Not Available
Predicted Spectra
Not Available
Chemical Shift Submissions
Not Available
Species
Species of Origin
Species NameSourceReference
Punica granatumFooDB
Chemical Taxonomy
Description Belongs to the class of organic compounds known as cedrane and isocedrane sesquiterpenoids. These are sesquiternoids with a structure based on the cedrane or the isocedrane skeleton. Cedrane is a tricyclic molecules a 3,6,8,8-tetramethyl-1H-3a,7-methano-azulene moiety. Isocedrane is a rearranged cedrane arising from the migration of methyl group moved from the 6-position to the 4-position.
KingdomOrganic compounds  
Super ClassLipids and lipid-like molecules  
ClassPrenol lipids  
Sub ClassSesquiterpenoids  
Direct ParentCedrane and isocedrane sesquiterpenoids  
Alternative Parents
Substituents
  • Cedrane sesquiterpenoid
    • 

  • Long-chain fatty acid
    • 

  • Hydroxy fatty acid
    • 

  • Dicarboxylic acid or derivatives
    • 

  • Fatty acyl
    • 

  • Fatty acid
    • 

  • Secondary alcohol
    • 

  • Carboxylic acid derivative
    • 

  • Carboxylic acid
    • 

  • Polyol
    • 

  • Hydrocarbon derivative
    • 

  • Organic oxide
    • 

  • Organic oxygen compound
    • 

  • Alcohol
    • 

  • Organooxygen compound
    • 

  • Carbonyl group
    • 

  • Primary alcohol
    • 

  • Aliphatic homopolycyclic compound
Molecular FrameworkNot Available
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
logP-0.13ChemAxon
pKa (Strongest Acidic)3.92ChemAxon
pKa (Strongest Basic)-1ChemAxon
Physiological Charge-2ChemAxon
Hydrogen Acceptor Count6ChemAxon
Hydrogen Donor Count4ChemAxon
Polar Surface Area115.06 ŲChemAxon
Rotatable Bond Count17ChemAxon
Refractivity72.24 m³·mol⁻¹ChemAxon
Polarizability29.41 ųChemAxon
Number of Rings3ChemAxon
BioavailabilityNoChemAxon
Rule of FiveNoChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleYesChemAxon
HMDB IDNot Available
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FoodDB IDFDB006809  
KNApSAcK IDNot Available
Chemspider IDNot Available
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkResin  
METLIN IDNot Available
PubChem Compound6850749  
PDB IDNot Available
ChEBI IDNot Available
Good Scents IDNot Available
References
General ReferencesNot Available